 vasp.6.5.0 dev (build Apr 24 2024 15:46:29) gamma-only                         
  
 executed on             LinuxIFC date 2024.08.31  08:45:12
 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:
   NSW = 5000
   IBRION = 44
   EDIFFG = -0.005
   ML_LMLFF = T
   ML_MODE = run

 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 direct lattice


 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  0.628  0.390  0.339-  30 1.70  24 1.71  22 1.72  25 1.93  38 3.12  36 3.20  42 3.24
   2  0.363  0.946  0.592-  17 1.32
   3  0.428  0.086  0.441-   6 1.07   4 1.07   5 1.08
   4  0.385  0.167  0.509-   3 1.07
   5  0.354  0.014  0.367-   3 1.08
   6  0.534  0.056  0.469-   3 1.07
   7  0.234  0.759  0.999-  35 1.62  32 1.63
   8  0.176  0.476  0.954-  37 1.63  32 1.63
   9  0.251  0.625  0.738-  32 1.62  33 1.62
  10  0.518  0.755  0.732-  34 1.63  33 1.63
  11  0.021  0.342  0.140-  37 1.61  42 1.63
  12  0.358  0.655  0.491-  33 1.62  36 1.63
  13  0.249  0.517  0.241-  37 1.62  36 1.64
  14  0.403  0.769  0.251-  35 1.61  36 1.64
  15  0.464  0.471  0.668-  33 1.63  38 1.64
  16  0.759  0.758  0.913-  34 1.62  39 1.63
  17  0.324  0.859  0.689-   2 1.32  33 2.35
  18  0.585  0.245  0.750-  40 1.62  38 1.63
  19  0.518  0.834  0.014-  35 1.62  34 1.63
  20  0.277  0.268  0.088-  41 1.59  37 1.63
  21  0.743  0.501  0.765-  39 1.61  38 1.62
  22  0.533  0.536  0.310-  36 1.60   1 1.72
  23  0.792  0.250  0.965-  40 1.62  42 1.64
  24  0.662  0.353  0.515-  38 1.60   1 1.71
  25  0.490  0.224  0.287-  41 1.72   1 1.93
  26  0.659  0.001  0.844-  40 1.62  34 1.62
  27  0.997  0.652  0.835-  32 1.62  39 1.63
  28  0.340  0.004  0.139-  41 1.61  35 1.64
  29  0.519  0.179  0.005-  41 1.60  40 1.63
  30  0.763  0.365  0.232-  42 1.59   1 1.70
  31  0.855  0.535  0.038-  39 1.63  42 1.64
  32  0.164  0.627  0.881-   9 1.62  27 1.62   7 1.63   8 1.63  39 3.05  37 3.10  35 3.12
  33  0.399  0.626  0.657-  12 1.62   9 1.62  15 1.63  10 1.63  17 2.35  38 3.10  36 3.10  34 3.15

  34  0.613  0.835  0.875-  16 1.62  26 1.62  10 1.63  19 1.63  40 3.09  39 3.10  33 3.15
  35  0.374  0.837  0.099-  14 1.61   7 1.62  19 1.62  28 1.64  41 3.05  36 3.07  32 3.12
  36  0.390  0.616  0.324-  22 1.60  12 1.63  14 1.64  13 1.64  35 3.07  33 3.10  37 3.13   1 3.20

  37  0.180  0.404  0.107-  11 1.61  13 1.62  20 1.63   8 1.63  42 3.02  32 3.10  36 3.13
  38  0.616  0.394  0.673-  24 1.60  21 1.62  18 1.63  15 1.64  40 3.06  33 3.10   1 3.12
  39  0.838  0.610  0.888-  21 1.61  31 1.63  16 1.63  27 1.63  32 3.05  42 3.08  34 3.10
  40  0.641  0.169  0.890-  18 1.62  23 1.62  26 1.62  29 1.63  38 3.06  42 3.06  34 3.09
  41  0.402  0.166  0.119-  20 1.59  29 1.60  28 1.61  25 1.72  35 3.05
  42  0.855  0.374  0.097-  30 1.59  11 1.63  23 1.64  31 1.64  37 3.02  40 3.06  39 3.08   1 3.24

 
  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)
     0.628486120  0.390201960  0.339412300
     0.362881640  0.945893960  0.592313660
     0.427587000  0.086068100  0.440904750
     0.385219950  0.167462400  0.509395660
     0.353876990  0.013960780  0.367125900
     0.533947880  0.055552540  0.469434740
     0.233836700  0.759070960  0.999264710
     0.175823130  0.475573060  0.953762420
     0.251434280  0.624924080  0.738412600
     0.517636910  0.754770690  0.732367660
     0.021067940  0.341753630  0.140472710
     0.358042370  0.655147370  0.491071300
     0.248532050  0.517475450  0.241235570
     0.402876520  0.769211550  0.250652780
     0.464039890  0.470545690  0.667611330
     0.758643530  0.757657920  0.913111940
     0.323861560  0.859428860  0.689058330
     0.584998590  0.244992540  0.749797890
     0.518454050  0.834418800  0.013699590
     0.276643750  0.267787630  0.088421350
     0.742930170  0.501179350  0.765022810
     0.533212300  0.535666260  0.309508610
     0.792434260  0.250407250  0.964860760
     0.662181920  0.352871520  0.514597010
     0.489867830  0.224016620  0.286658020
     0.659401340  0.000542330  0.844063850
     0.997253370  0.651549600  0.834994600
     0.339730230  0.003958890  0.138569360
     0.518605380  0.178777510  0.004982670
     0.763370830  0.364764110  0.231829040
     0.855435580  0.534588090  0.037989780
     0.164497530  0.627214780  0.880987850
     0.398546480  0.625638420  0.657458940
     0.613097400  0.835299300  0.875126160
     0.374272310  0.837118480  0.098722320
     0.389778420  0.616305780  0.323956510
     0.180069490  0.403970700  0.106944870
     0.615568800  0.393650970  0.672531060
     0.837989280  0.610368000  0.887774810
     0.640966970  0.168663030  0.890472960
     0.401969830  0.166204290  0.119451090
     0.854977340  0.373737490  0.096565250

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

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

 
 
 KPOINTS: auto k-points                           

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

 Generating k-lattice:

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

  Length of vectors
     0.107978566  0.107978115  0.107979620

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

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


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




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

 SYSTEM =  unknown system                          
 POSCAR =  trial ts structure                      

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = normal    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =    1.0 eV   0.07 Ry    0.27 a.u.   0.76  0.76  0.76*2*pi/ulx,y,z
   ENINI  =    1.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-03   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000   0.00000
   ROPT   =    0.00000
 Ionic relaxation
   EDIFFG = -.5E-02   stopping-criterion for IOM
   NSW    =   5000    number of steps for IOM
   NBLOCK =      1;   KBLOCK =   5000    inner block; outer block 
   IBRION =     44    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


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


 improved dimer method for transition state relaxation
 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) 
   0.62848612  0.39020196  0.33941230
   0.36288164  0.94589396  0.59231366
   0.42758700  0.08606810  0.44090475
   0.38521995  0.16746240  0.50939566
   0.35387699  0.01396078  0.36712590
   0.53394788  0.05555254  0.46943474
   0.23383670  0.75907096  0.99926471
   0.17582313  0.47557306  0.95376242
   0.25143428  0.62492408  0.73841260
   0.51763691  0.75477069  0.73236766
   0.02106794  0.34175363  0.14047271
   0.35804237  0.65514737  0.49107130
   0.24853205  0.51747545  0.24123557
   0.40287652  0.76921155  0.25065278
   0.46403989  0.47054569  0.66761133
   0.75864353  0.75765792  0.91311194
   0.32386156  0.85942886  0.68905833
   0.58499859  0.24499254  0.74979789
   0.51845405  0.83441880  0.01369959
   0.27664375  0.26778763  0.08842135
   0.74293017  0.50117935  0.76502281
   0.53321230  0.53566626  0.30950861
   0.79243426  0.25040725  0.96486076
   0.66218192  0.35287152  0.51459701
   0.48986783  0.22401662  0.28665802
   0.65940134  0.00054233  0.84406385
   0.99725337  0.65154960  0.83499460
   0.33973023  0.00395889  0.13856936
   0.51860538  0.17877751  0.00498267
   0.76337083  0.36476411  0.23182904
   0.85543558  0.53458809  0.03798978
   0.16449753  0.62721478  0.88098785
   0.39854648  0.62563842  0.65745894
   0.61309740  0.83529930  0.87512616
   0.37427231  0.83711848  0.09872232
   0.38977842  0.61630578  0.32395651
   0.18006949  0.40397070  0.10694487
   0.61556880  0.39365097  0.67253106
   0.83798928  0.61036800  0.88777481
   0.64096697  0.16866303  0.89047296
   0.40196983  0.16620429  0.11945109
   0.85497734  0.37373749  0.09656525
 
 position of ions in cartesian coordinates  (Angst):
   2.09582600  0.34963902  6.65650500
  -3.22917332  2.43406068  9.31778218
   1.30435213 -2.44262770  4.67861330
   0.37186705 -2.35379199  5.20557901
   1.29827401 -2.43112603  3.60230399
   2.15768404 -2.84909300  5.19020200
  -5.12978196 -1.65336299  9.76417700
  -4.28329098 -3.29170205  7.86731402
  -3.41998701 -0.78116902  7.91444204
  -1.79606599  0.15428004  9.82600002
  -1.74915799  1.38561199  2.46677598
  -1.70966698  1.12952197  7.37282602
  -1.03999499  1.90162198  4.93679706
  -0.85111802  3.56971300  6.97328498
  -0.83505502 -1.35652400  7.85285198
  -0.61019600 -1.07005996 11.90730103
  -3.58017906  1.17287728  9.17690978
   0.69624603 -3.47496806  7.74304603
   0.75016498  5.64972000  6.69801206
   0.78320902  1.23473505  3.10182101
   0.87286404 -1.81621798  9.84739501
   0.87921097  1.55685498  6.75591901
   1.46882600 -4.91814900  9.84039294
   1.81577697 -1.11327397  7.49732003
   1.86416613 -0.43120767  4.90399834
   1.88458398 -5.80664704  7.37163400
   2.01866202 -1.26276799 12.17389502
   2.13396201 -0.92664499  2.36373102
   3.39190104  1.19635998  3.44256502
   3.69667894  0.91509999  6.66566402
   4.52390504  3.41849199  6.99920999
  -4.68678705 -1.74685199  8.19835101
  -1.93172202 -0.21899198  8.24223004
  -1.92472499 -0.27409199 11.38827895
  -0.74454801  5.08303399  6.42126401
  -0.63883902  2.01251996  6.51893498
  -0.59932503  2.04469795  3.38672498
   0.65548096 -1.91973302  8.24279299
   0.70661801 -1.90957701 11.45011999
   0.88539704 -4.96879096  8.33274401
   2.05981899  0.32183800  3.37029696
   4.92676900  1.90799300  6.49568695
 


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


 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:    -11.49449   -22.75047   -12.96141    -5.37627    -1.66799     0.15366
  in kB     -22.88931   -45.30365   -25.81043   -10.70592    -3.32153     0.30599
  external pressure =      -31.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284337.94 kB
  total pressure  = 284306.60 kB
  Total+kin. 81616.848  322143.958  449158.998  -95010.338  347250.977 -126305.525
  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)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.150442     -0.868351     -1.516705
     -3.22917      2.43406      9.31778        -1.879198     -5.817333     -0.824843
      1.30435     -2.44263      4.67861        -0.171212     -0.167380     -0.039655
      0.37187     -2.35379      5.20558        -0.244710      0.392624      0.449740
      1.29827     -2.43113      3.60230         0.154793      0.205949     -0.285088
      2.15768     -2.84909      5.19020         0.392401      0.129179      0.358117
     -5.12978     -1.65336      9.76418         0.021684     -0.032134      0.039322
     -4.28329     -3.29170      7.86731        -0.076659     -0.032085     -0.009715
     -3.41999     -0.78117      7.91444         0.238637     -1.032402     -0.542107
     -1.79607      0.15428      9.82600         1.200226     -0.696136      0.405726
     -1.74916      1.38561      2.46678        -0.037788      0.013775     -0.032458
     -1.70967      1.12952      7.37283         0.075140      0.096062      0.065271
     -1.03999      1.90162      4.93680        -0.203490      0.070717      0.106871
     -0.85112      3.56971      6.97328        -0.263656     -0.045542      0.313754
     -0.83506     -1.35652      7.85285        -0.333602      0.292515     -0.017961
     -0.61020     -1.07006     11.90730        -0.016305      0.015898      0.086851
     -3.58018      1.17288      9.17691         0.460678      7.798815      1.222252
      0.69625     -3.47497      7.74305         0.013802     -0.019544     -0.228908
      0.75016      5.64972      6.69801         0.017120     -0.008785      0.000446
      0.78321      1.23474      3.10182        -0.429195      0.362151     -0.382036
      0.87286     -1.81622      9.84740        -0.095394     -0.031940     -0.031602
      0.87921      1.55685      6.75592        -0.343764      0.277044      0.225207
      1.46883     -4.91815      9.84039         0.112365      0.093262     -0.115592
      1.81578     -1.11327      7.49732        -0.199574     -0.239511      0.602892
      1.86417     -0.43121      4.90400        -0.016798     -0.114410     -0.896838
      1.88458     -5.80665      7.37163         0.171858      0.151490     -0.027950
      2.01866     -1.26277     12.17390        -0.145657      0.045579     -0.056074
      2.13396     -0.92664      2.36373         0.229795     -0.135993     -0.964820
      3.39190      1.19636      3.44257         0.680398      0.462238     -0.357347
      3.69668      0.91510      6.66566         0.276540      0.247722      0.124402
      4.52391      3.41849      6.99921         0.011301      0.079206      0.030215
     -4.68679     -1.74685      8.19835         0.398250      0.304896     -0.044750
     -1.93172     -0.21899      8.24223        -0.400297     -0.147818      0.133682
     -1.92472     -0.27409     11.38828         0.061021     -0.217708     -0.262358
     -0.74455      5.08303      6.42126         0.046266      0.504999     -0.161787
     -0.63884      2.01252      6.51893         0.576756     -0.326477     -0.380395
     -0.59933      2.04470      3.38672         0.400497     -0.117982     -0.054241
      0.65548     -1.91973      8.24279         0.501061      0.286656     -0.086191
      0.70662     -1.90958     11.45012         0.081726      0.003361      0.070674
      0.88540     -4.96879      8.33274        -0.471020     -0.484933      0.318121
      2.05982      0.32184      3.37030        -0.404988     -1.044013      2.698081
      4.92677      1.90799      6.49569        -0.238566     -0.253660      0.067797
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75643896 eV

  ML energy  without entropy=     -316.75643896  ML energy(sigma->0) =     -316.75643896

      MLFF:  cpu time      0.0176: real time      0.0176

  DIMER METHOD: (1)
  -----------------------------------------------------------

    Specific input parameters:

      DIMER_DIST    0.0100
      FINDIFF            1
      STEP_SIZE     0.0050
      STEP_MAX      0.1000
      MINROT        0.0100

      LIDM_SELECTIVE  F

    max. gradient (eV/A):   7.90744181


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.51459   -22.80463   -12.99078    -5.33487    -1.69993     0.16262
  in kB     -22.92933   -45.41151   -25.86891   -10.62347    -3.38513     0.32382
  external pressure =      -31.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284338.18 kB
  total pressure  = 284306.77 kB
  Total+kin. 81616.877  322144.122  449159.319  -95010.335  347251.207 -126305.614
  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)
 -----------------------------------------------------------------------------------
      2.09579      0.34964      6.65579        -0.150813     -0.868262     -1.524859
     -3.22719      2.43595      9.31803        -1.855693     -5.793756     -0.821818
      1.30205     -2.45085      4.67745        -0.198345     -0.264690     -0.053542
      0.37129     -2.35402      5.20574        -0.250510      0.389944      0.451062
      1.29835     -2.43114      3.60143         0.155748      0.205894     -0.294235
      2.15802     -2.84950      5.19044         0.395537      0.125050      0.360428
     -5.12979     -1.65331      9.76423         0.021565     -0.031562      0.039937
     -4.28332     -3.29165      7.86733        -0.076988     -0.031484     -0.009533
     -3.42013     -0.78089      7.91459         0.236984     -1.029200     -0.540324
     -1.79645      0.15473      9.82605         1.195760     -0.690871      0.406331
     -1.74913      1.38566      2.46679        -0.037489      0.014365     -0.032300
     -1.71000      1.12995      7.37315         0.071279      0.101121      0.069074
     -1.04000      1.90161      4.93681        -0.203503      0.070586      0.106967
     -0.85127      3.56974      6.97336        -0.265403     -0.045236      0.314618
     -0.83517     -1.35633      7.85295        -0.334897      0.294739     -0.016793
     -0.61023     -1.07002     11.90723        -0.016671      0.016367      0.085995
     -3.57913      1.17335      9.17680         0.472694      7.803773      1.220910
      0.69634     -3.47487      7.74282         0.014860     -0.018422     -0.231510
      0.75016      5.64970      6.69803         0.017109     -0.008964      0.000697
      0.78320      1.23487      3.10140        -0.429286      0.363721     -0.386883
      0.87285     -1.81623      9.84741        -0.095526     -0.032066     -0.031456
      0.87913      1.55701      6.75631        -0.344741      0.278853      0.229729
      1.46885     -4.91811      9.84038         0.112615      0.093723     -0.115705
      1.81576     -1.11318      7.49737        -0.199730     -0.238409      0.603484
      1.86489     -0.42791      4.90448        -0.008423     -0.076313     -0.891148
      1.88460     -5.80651      7.37150         0.172081      0.153126     -0.029551
      2.01865     -1.26275     12.17391        -0.145742      0.045744     -0.055898
      2.13385     -0.92675      2.36414         0.228417     -0.137177     -0.959989
      3.39208      1.19661      3.44195         0.682403      0.465066     -0.364479
      3.69679      0.91516      6.66601         0.277805      0.248430      0.128389
      4.52393      3.41853      6.99923         0.011599      0.079644      0.030396
     -4.68679     -1.74682      8.19839         0.398238      0.305235     -0.044247
     -1.93191     -0.21866      8.24237        -0.402512     -0.143955      0.135369
     -1.92480     -0.27403     11.38826         0.060120     -0.217003     -0.262525
     -0.74465      5.08315      6.42139         0.045109      0.506325     -0.160277
     -0.63880      2.01251      6.51897         0.577122     -0.326611     -0.379985
     -0.59918      2.04464      3.38670         0.402127     -0.118638     -0.054520
      0.65548     -1.91961      8.24280         0.501040      0.288109     -0.086155
      0.70662     -1.90958     11.45012         0.081721      0.003342      0.070723
      0.88533     -4.96875      8.33274        -0.471773     -0.484426      0.318056
      2.05982      0.32199      3.37111        -0.405006     -1.042187      2.707314
      4.92674      1.90797      6.49573        -0.238884     -0.253927      0.068252
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75067902 eV

  ML energy  without entropy=     -316.75067902  ML energy(sigma->0) =     -316.75067902

      MLFF:  cpu time      0.0169: real time      0.0169
     LOOP+:  cpu time      0.0346: real time      0.0346

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   7.91283390
    curvature along the dimer direction:  -11.7870
    trial alpha (deg):    0.6606


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.51293   -22.80646   -12.98938    -5.33564    -1.70017     0.16318
  in kB     -22.92602   -45.41515   -25.86613   -10.62501    -3.38559     0.32495
  external pressure =      -31.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284233.45 kB
  total pressure  = 284202.04 kB
  Total+kin. 81065.144  321654.529  449886.456  -95677.124  348319.022 -126799.136
  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)
 -----------------------------------------------------------------------------------
      2.09579      0.34964      6.65580        -0.150873     -0.868416     -1.525069
     -3.22718      2.43601      9.31803        -1.855470     -5.795094     -0.821944
      1.30205     -2.45086      4.67744        -0.198595     -0.264070     -0.053169
      0.37133     -2.35402      5.20571        -0.251903      0.390014      0.451817
      1.29835     -2.43114      3.60148         0.155754      0.205843     -0.296282
      2.15799     -2.84947      5.19042         0.397068      0.124228      0.361317
     -5.12979     -1.65331      9.76423         0.021572     -0.031585      0.039911
     -4.28332     -3.29165      7.86733        -0.076992     -0.031498     -0.009545
     -3.42013     -0.78090      7.91459         0.236965     -1.029214     -0.540317
     -1.79645      0.15473      9.82605         1.195616     -0.690656      0.406318
     -1.74913      1.38566      2.46679        -0.037494      0.014355     -0.032311
     -1.71000      1.12995      7.37315         0.071107      0.101206      0.069268
     -1.04000      1.90161      4.93681        -0.203509      0.070603      0.106961
     -0.85127      3.56974      6.97336        -0.265445     -0.045270      0.314697
     -0.83517     -1.35633      7.85295        -0.334839      0.294673     -0.016824
     -0.61023     -1.07002     11.90723        -0.016626      0.016336      0.086018
     -3.57915      1.17332      9.17680         0.473044      7.804594      1.220937
      0.69634     -3.47487      7.74282         0.014853     -0.018412     -0.231650
      0.75016      5.64970      6.69803         0.017092     -0.008994      0.000710
      0.78320      1.23487      3.10141        -0.429628      0.363953     -0.386928
      0.87285     -1.81623      9.84741        -0.095527     -0.032080     -0.031474
      0.87913      1.55701      6.75630        -0.344873      0.278957      0.229734
      1.46885     -4.91811      9.84038         0.112630      0.093730     -0.115691
      1.81576     -1.11318      7.49737        -0.199802     -0.238511      0.603597
      1.86488     -0.42795      4.90448        -0.008277     -0.075770     -0.891375
      1.88460     -5.80651      7.37150         0.172060      0.153162     -0.029605
      2.01865     -1.26275     12.17391        -0.145762      0.045720     -0.055908
      2.13385     -0.92675      2.36414         0.228479     -0.137383     -0.960212
      3.39208      1.19660      3.44196         0.682761      0.465288     -0.364480
      3.69679      0.91516      6.66600         0.277983      0.248533      0.128398
      4.52393      3.41853      6.99923         0.011603      0.079657      0.030401
     -4.68679     -1.74682      8.19839         0.398313      0.305369     -0.044227
     -1.93191     -0.21866      8.24237        -0.402717     -0.143715      0.135489
     -1.92480     -0.27403     11.38826         0.060043     -0.216928     -0.262677
     -0.74465      5.08315      6.42139         0.045048      0.506468     -0.160248
     -0.63881      2.01251      6.51897         0.577221     -0.326749     -0.380011
     -0.59918      2.04464      3.38670         0.402281     -0.118740     -0.054486
      0.65548     -1.91961      8.24280         0.501104      0.288243     -0.086136
      0.70662     -1.90958     11.45012         0.081728      0.003367      0.070724
      0.88533     -4.96875      8.33274        -0.471935     -0.484603      0.318104
      2.05982      0.32199      3.37110        -0.405068     -1.042599      2.707933
      4.92674      1.90797      6.49573        -0.238994     -0.254010      0.068236
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75000164 eV

  ML energy  without entropy=     -316.75000164  ML energy(sigma->0) =     -316.75000164

      MLFF:  cpu time      0.0130: real time      0.0664
     LOOP+:  cpu time      0.0130: real time      0.0664

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   7.91366807
    alpha smaller than MINROT, no rotation 


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.42122   -22.60279   -12.88481    -5.34387    -1.67293     0.11493
  in kB     -22.74341   -45.00958   -25.65788   -10.64140    -3.33134     0.22887
  external pressure =      -31.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284338.18 kB
  total pressure  = 284307.04 kB
  Total+kin. 81617.063  322144.524  449159.530  -95010.353  347251.261 -126305.709
  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)
 -----------------------------------------------------------------------------------
      2.09576      0.34925      6.65578        -0.149429     -0.860328     -1.506681
     -3.22990      2.43156      9.31743        -1.887071     -5.719594     -0.812598
      1.30414     -2.44317      4.67853        -0.169546     -0.171378     -0.037721
      0.37172     -2.35363      5.20579        -0.242357      0.391784      0.447567
      1.29835     -2.43103      3.60213         0.154077      0.205736     -0.283633
      2.15788     -2.84906      5.19038         0.389173      0.131830      0.355983
     -5.12977     -1.65337      9.76420         0.023150     -0.029420      0.030986
     -4.28333     -3.29171      7.86731        -0.076698     -0.027846     -0.008753
     -3.41989     -0.78162      7.91421         0.243454     -1.018277     -0.538664
     -1.79555      0.15399      9.82619         1.196837     -0.702281      0.392581
     -1.74917      1.38562      2.46676        -0.036886      0.014338     -0.030927
     -1.70965      1.12959      7.37287         0.083398      0.086599      0.055461
     -1.04009      1.90165      4.93685        -0.202197      0.069129      0.101140
     -0.85125      3.56969      6.97343        -0.257908     -0.042602      0.305177
     -0.83521     -1.35638      7.85285        -0.325164      0.288536     -0.017394
     -0.61021     -1.07005     11.90734        -0.014945      0.014381      0.087002
     -3.57991      1.17641      9.17745         0.440357      7.725943      1.217630
      0.69626     -3.47497      7.74293         0.014309     -0.018907     -0.221108
      0.75017      5.64972      6.69801         0.020215     -0.006564     -0.001329
      0.78302      1.23491      3.10163        -0.402083      0.343282     -0.376558
      0.87282     -1.81623      9.84738        -0.095202     -0.031053     -0.029904
      0.87905      1.55699      6.75604        -0.321921      0.262655      0.223882
      1.46888     -4.91810      9.84034         0.111918      0.092335     -0.108844
      1.81569     -1.11338      7.49759        -0.185786     -0.223794      0.587171
      1.86420     -0.43107      4.90362        -0.017831     -0.117278     -0.874147
      1.88466     -5.80657      7.37161         0.171690      0.145263     -0.028014
      2.01860     -1.26275     12.17387        -0.137625      0.047506     -0.051416
      2.13406     -0.92671      2.36332         0.221285     -0.111009     -0.939594
      3.39222      1.19658      3.44237         0.643198      0.439268     -0.354592
      3.69681      0.91521      6.66574         0.257149      0.235409      0.123640
      4.52391      3.41853      6.99922         0.011277      0.075749      0.029697
     -4.68661     -1.74671      8.19833         0.379345      0.287166     -0.044752
     -1.93191     -0.21904      8.24230        -0.376542     -0.156701      0.123294
     -1.92470     -0.27419     11.38816         0.064662     -0.216908     -0.241513
     -0.74453      5.08327      6.42120         0.046739      0.487034     -0.156925
     -0.63858      2.01237      6.51877         0.559406     -0.312203     -0.373944
     -0.59914      2.04464      3.38670         0.387251     -0.113764     -0.053040
      0.65571     -1.91960      8.24275         0.480175      0.271730     -0.080152
      0.70665     -1.90958     11.45015         0.078247      0.002404      0.067860
      0.88518     -4.96901      8.33289        -0.455936     -0.470186      0.309014
      2.05964      0.32138      3.37156        -0.395869     -1.025648      2.648810
      4.92666      1.90788      6.49572        -0.226313     -0.242338      0.065310
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.81137199 eV

  ML energy  without entropy=     -316.81137199  ML energy(sigma->0) =     -316.81137199

      MLFF:  cpu time      0.0101: real time      0.0277
     LOOP+:  cpu time      0.0101: real time      0.0277

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   7.83369232


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:     -9.66552   -17.11562   -11.39536    -3.86116    -1.42154    -0.58043
  in kB     -19.24723   -34.08283   -22.69191    -7.68885    -2.83075    -1.15582
  external pressure =      -25.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284338.18 kB
  total pressure  = 284312.84 kB
  Total+kin. 81620.559  322155.451  449162.496  -95007.401  347251.762 -126307.093
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09443      0.34184      6.64206        -0.127718     -0.708366     -1.305108
     -3.24380      2.38395      9.31065        -1.070013     -1.124089     -0.262923
      1.30019     -2.45351      4.67693        -0.149343     -0.271134      0.000628
      0.36901     -2.35053      5.20980        -0.184304      0.338201      0.385354
      1.29975     -2.42930      3.59874         0.128824      0.175798     -0.232104
      2.16160     -2.84839      5.19369         0.292512      0.167078      0.297930
     -5.12960     -1.65360      9.76459         0.050429      0.017139     -0.128175
     -4.28401     -3.29193      7.86724        -0.075995      0.056544      0.008802
     -3.41800     -0.79013      7.90975         0.342508     -0.804360     -0.514633
     -1.78572      0.14854      9.82971         1.136263     -0.776545      0.147417
     -1.74947      1.38579      2.46650        -0.020154      0.024702     -0.002061
     -1.70937      1.13088      7.37378         0.253414     -0.079715     -0.141164
     -1.04183      1.90225      4.93777        -0.176860      0.039315     -0.007899
     -0.85366      3.56933      6.97619        -0.152964      0.011309      0.149133
     -0.83818     -1.35368      7.85280        -0.164515      0.210258     -0.009582
     -0.61038     -1.06987     11.90800         0.011719     -0.014630      0.090520
     -3.57485      1.24349      9.18777        -0.889863      3.768916      0.899080
      0.69647     -3.47503      7.74073         0.024327     -0.004665     -0.085603
      0.75032      5.64962      6.69804         0.080234      0.032800     -0.030328
      0.77934      1.23815      3.09791         0.109811     -0.016024     -0.268799
      0.87199     -1.81652      9.84713        -0.091113     -0.014558      0.001273
      0.87603      1.55952      6.75839         0.098374     -0.011573      0.198035
      1.46986     -4.91727      9.83934         0.103292      0.074792      0.018168
      1.81397     -1.11532      7.50280         0.082016      0.078005      0.279887
      1.86484     -0.42848      4.89649        -0.049614     -0.220022     -0.386055
      1.88615     -5.80512      7.37123         0.163150      0.033335     -0.041796
      2.01734     -1.26234     12.17341         0.012178      0.079412      0.033469
      2.13589     -0.92798      2.35553         0.050318      0.340233     -0.451969
      3.39822      1.20080      3.43865        -0.065803      0.002128     -0.293525
      3.69929      0.91740      6.66717        -0.114808     -0.002294      0.107701
      4.52404      3.41925      6.99950         0.010862      0.010695      0.019915
     -4.68321     -1.74408      8.19800         0.013445     -0.054263     -0.040799
     -1.93554     -0.21994      8.24360         0.107167     -0.353326     -0.092079
     -1.92427     -0.27598     11.38590         0.131620     -0.197870      0.154879
     -0.74425      5.08771      6.41996         0.055929      0.139060     -0.062752
     -0.63362      2.00957      6.51556         0.217374     -0.037836     -0.246991
     -0.59556      2.04357      3.38621         0.129948     -0.031364     -0.029475
      0.65998     -1.91701      8.24202         0.077091     -0.017982      0.040833
      0.70735     -1.90955     11.45076         0.011594     -0.016009      0.014363
      0.88109     -4.97310      8.33560        -0.155179     -0.183466      0.132230
      2.05618      0.31263      3.39547        -0.216934     -0.635203      1.636338
      4.92459      1.90569      6.49634         0.010784     -0.024425      0.017867
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -317.60865081 eV

  ML energy  without entropy=     -317.60865081  ML energy(sigma->0) =     -317.60865081

      MLFF:  cpu time      0.0109: real time      0.0119
     LOOP+:  cpu time      0.0109: real time      0.0119

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   3.97554136


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:     -9.69288   -17.23483   -11.41788    -3.84240    -1.46552    -0.57503
  in kB     -19.30170   -34.32020   -22.73676    -7.65149    -2.91833    -1.14507
  external pressure =      -25.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284338.18 kB
  total pressure  = 284312.72 kB
  Total+kin. 81620.505  322155.214  449162.451  -95007.363  347251.674 -126307.083
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09440      0.34183      6.64135        -0.127995     -0.708497     -1.312927
     -3.24181      2.38584      9.31090        -1.076858     -1.189153     -0.268805
      1.29788     -2.46173      4.67576        -0.173759     -0.357508     -0.011156
      0.36843     -2.35076      5.20996        -0.187402      0.335348      0.385430
      1.29983     -2.42932      3.59786         0.130110      0.175436     -0.238414
      2.16194     -2.84880      5.19393         0.293567      0.162847      0.298634
     -5.12961     -1.65355      9.76464         0.050387      0.017832     -0.127520
     -4.28404     -3.29188      7.86726        -0.076355      0.057220      0.009012
     -3.41815     -0.78986      7.90990         0.340875     -0.800567     -0.512473
     -1.78610      0.14899      9.82976         1.132802     -0.773382      0.148325
     -1.74944      1.38584      2.46651        -0.019903      0.025306     -0.001919
     -1.70970      1.13131      7.37411         0.250008     -0.075165     -0.138175
     -1.04183      1.90223      4.93777        -0.176895      0.039188     -0.007712
     -0.85381      3.56936      6.97627        -0.154619      0.011347      0.149888
     -0.83829     -1.35349      7.85290        -0.166142      0.212708     -0.008296
     -0.61041     -1.06983     11.90792         0.011354     -0.014167      0.089649
     -3.57380      1.24397      9.18766        -0.852261      3.855690      0.905725
      0.69657     -3.47494      7.74050         0.025305     -0.003730     -0.088036
      0.75032      5.64961      6.69806         0.080208      0.032832     -0.030292
      0.77933      1.23829      3.09749         0.109713     -0.014275     -0.273519
      0.87198     -1.81653      9.84714        -0.091256     -0.014654      0.001445
      0.87594      1.55968      6.75877         0.097632     -0.009937      0.202367
      1.46988     -4.91722      9.83933         0.103562      0.075251      0.018059
      1.81395     -1.11523      7.50285         0.082015      0.079333      0.280433
      1.86557     -0.42519      4.89697        -0.042144     -0.186267     -0.375208
      1.88617     -5.80498      7.37109         0.163437      0.034863     -0.043292
      2.01734     -1.26233     12.17342         0.012117      0.079589      0.033666
      2.13578     -0.92808      2.35594         0.049528      0.338753     -0.448769
      3.39840      1.20105      3.43804        -0.064342      0.004716     -0.300466
      3.69940      0.91746      6.66751        -0.113975     -0.001787      0.111472
      4.52406      3.41928      6.99951         0.011154      0.011137      0.020105
     -4.68321     -1.74405      8.19804         0.013329     -0.054082     -0.040281
     -1.93573     -0.21961      8.24374         0.104302     -0.349254     -0.090031
     -1.92435     -0.27592     11.38589         0.130850     -0.197484      0.154957
     -0.74435      5.08782      6.42009         0.054763      0.140607     -0.061268
     -0.63358      2.00956      6.51559         0.217839     -0.037871     -0.246990
     -0.59542      2.04351      3.38619         0.131389     -0.031886     -0.029747
      0.65998     -1.91689      8.24203         0.077133     -0.016736      0.040717
      0.70735     -1.90955     11.45076         0.011579     -0.016034      0.014405
      0.88102     -4.97306      8.33559        -0.155349     -0.182875      0.132596
      2.05617      0.31277      3.39628        -0.216367     -0.630124      1.640139
      4.92456      1.90566      6.49638         0.010662     -0.024572      0.018271
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -317.60859498 eV

  ML energy  without entropy=     -317.60859498  ML energy(sigma->0) =     -317.60859498

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

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   4.05129975
    curvature along the dimer direction:   -8.8991
    trial alpha (deg):   27.1616


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:     -9.58496   -16.72841   -11.35870    -3.75403    -1.39089    -0.58116
  in kB     -19.08681   -33.31175   -22.61891    -7.47552    -2.76971    -1.15728
  external pressure =      -25.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 296174.26 kB
  total pressure  = 296149.25 kB
  Total+kin. 79697.754  341269.328  467480.672 -104609.165  373318.988 -133945.746
  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)
 -----------------------------------------------------------------------------------
      2.09440      0.34183      6.64137        -0.128072     -0.707261     -1.310658
     -3.24293      2.38262      9.31057        -0.969053     -0.769239     -0.221844
      1.29799     -2.46131      4.67584        -0.168209     -0.337712     -0.009608
      0.36857     -2.35076      5.20989        -0.192783      0.330925      0.386899
      1.29985     -2.42932      3.59802         0.127620      0.171501     -0.240748
      2.16183     -2.84878      5.19385         0.296112      0.158606      0.300718
     -5.12961     -1.65354      9.76464         0.050327      0.018428     -0.128357
     -4.28404     -3.29188      7.86726        -0.075680      0.058524      0.009193
     -3.41814     -0.78984      7.90991         0.339476     -0.804005     -0.514667
     -1.78606      0.14891      9.82977         1.136392     -0.779232      0.149245
     -1.74945      1.38584      2.46651        -0.019386      0.025265     -0.001791
     -1.70968      1.13129      7.37407         0.260666     -0.080328     -0.150275
     -1.04183      1.90223      4.93778        -0.176918      0.039151     -0.008421
     -0.85381      3.56935      6.97626        -0.152187      0.013324      0.147096
     -0.83830     -1.35348      7.85291        -0.167227      0.212873     -0.007948
     -0.61041     -1.06983     11.90792         0.011156     -0.013991      0.089360
     -3.57288      1.24695      9.18795        -0.989852      3.476487      0.874433
      0.69656     -3.47494      7.74051         0.024998     -0.003581     -0.084626
      0.75032      5.64961      6.69805         0.080045      0.033476     -0.030763
      0.77933      1.23829      3.09750         0.108891     -0.013824     -0.274011
      0.87198     -1.81653      9.84714        -0.091540     -0.014538      0.001377
      0.87595      1.55967      6.75876         0.096659     -0.009780      0.202237
      1.46988     -4.91723      9.83933         0.103621      0.075036      0.018210
      1.81396     -1.11522      7.50285         0.080933      0.078105      0.280932
      1.86553     -0.42539      4.89716        -0.044093     -0.193783     -0.386965
      1.88617     -5.80499      7.37109         0.163366      0.033351     -0.042529
      2.01734     -1.26233     12.17342         0.013309      0.080113      0.034228
      2.13580     -0.92809      2.35588         0.048729      0.341027     -0.446918
      3.39837      1.20103      3.43805        -0.062144      0.005665     -0.300319
      3.69938      0.91745      6.66750        -0.112458     -0.000861      0.111151
      4.52406      3.41928      6.99952         0.011281      0.011210      0.020079
     -4.68321     -1.74405      8.19804         0.008815     -0.059571     -0.041132
     -1.93575     -0.21960      8.24375         0.123365     -0.365846     -0.101010
     -1.92434     -0.27593     11.38590         0.134343     -0.199991      0.162290
     -0.74435      5.08783      6.42009         0.054421      0.136588     -0.059409
     -0.63358      2.00956      6.51557         0.218975     -0.037199     -0.246296
     -0.59543      2.04352      3.38619         0.130357     -0.032305     -0.029095
      0.65998     -1.91690      8.24202         0.078055     -0.017011      0.039850
      0.70735     -1.90955     11.45076         0.011144     -0.016625      0.013766
      0.88104     -4.97306      8.33561        -0.155406     -0.181552      0.130921
      2.05620      0.31290      3.39606        -0.217411     -0.636124      1.646884
      4.92457      1.90567      6.49638         0.009363     -0.025291      0.018523
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -317.62266350 eV

  ML energy  without entropy=     -317.62266350  ML energy(sigma->0) =     -317.62266350

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

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   3.71892481
    dimer rotated by (deg.):    5.1768
    curvature along the dimer direction:  -10.0221


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:     -9.65490   -16.80303   -11.35135    -3.79484    -1.39198    -0.60009
  in kB     -19.22608   -33.46036   -22.60426    -7.55678    -2.77188    -1.19498
  external pressure =      -25.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 285842.72 kB
  total pressure  = 285817.62 kB
  Total+kin. 82966.393  323268.197  451218.280  -96437.889  349279.076 -127883.716
  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)
 -----------------------------------------------------------------------------------
      2.09432      0.34117      6.64087        -0.126299     -0.698252     -1.289604
     -3.24488      2.38290      9.31040        -0.999473     -0.864173     -0.230317
      1.30016     -2.45336      4.67699        -0.148717     -0.271755      0.002397
      0.36887     -2.35020      5.21015        -0.176676      0.335684      0.379072
      1.29987     -2.42913      3.59857         0.127374      0.175833     -0.223774
      2.16185     -2.84822      5.19396         0.283828      0.170684      0.292925
     -5.12955     -1.65358      9.76446         0.051876      0.018193     -0.126449
     -4.28408     -3.29188      7.86725        -0.075511      0.051274      0.008666
     -3.41767     -0.79090      7.90925         0.344127     -0.793284     -0.510105
     -1.78463      0.14778      9.82984         1.123474     -0.771239      0.136314
     -1.74949      1.38581      2.46650        -0.018565      0.024488     -0.000671
     -1.70911      1.13078      7.37363         0.254387     -0.087451     -0.143362
     -1.04199      1.90228      4.93776        -0.175031      0.038648     -0.012249
     -0.85380      3.56934      6.97633        -0.149212      0.012225      0.143436
     -0.83833     -1.35349      7.85279        -0.144637      0.193712     -0.014083
     -0.61036     -1.06989     11.90809         0.017564     -0.019150      0.094335
     -3.57577      1.24692      9.18861        -0.971972      3.518449      0.877257
      0.69649     -3.47504      7.74066         0.024099     -0.007107     -0.081759
      0.75039      5.64965      6.69801         0.078847      0.031695     -0.031107
      0.77945      1.23812      3.09768         0.114805     -0.021715     -0.259930
      0.87191     -1.81653      9.84713        -0.090851     -0.014675      0.002821
      0.87613      1.55950      6.75855         0.104116     -0.017952      0.192289
      1.46996     -4.91720      9.83936         0.102263      0.073847      0.018643
      1.81405     -1.11525      7.50305         0.082686      0.079325      0.273387
      1.86476     -0.42885      4.89611        -0.052113     -0.228752     -0.356262
      1.88630     -5.80510      7.37119         0.159390      0.032823     -0.040308
      2.01736     -1.26227     12.17344         0.012118      0.079373      0.032650
      2.13594     -0.92765      2.35509         0.048335      0.346703     -0.436486
      3.39813      1.20078      3.43841        -0.074929     -0.005652     -0.286886
      3.69917      0.91739      6.66726        -0.116940     -0.003670      0.103477
      4.52405      3.41925      6.99952         0.011155      0.009581      0.019624
     -4.68320     -1.74414      8.19796         0.007156     -0.059470     -0.041659
     -1.93542     -0.22029      8.24350         0.118276     -0.351353     -0.096614
     -1.92414     -0.27617     11.38606         0.132757     -0.194018      0.159098
     -0.74419      5.08782      6.41990         0.051850      0.134590     -0.058753
     -0.63342      2.00954      6.51532         0.214297     -0.032547     -0.238073
     -0.59545      2.04355      3.38618         0.129564     -0.032424     -0.031355
      0.66005     -1.91704      8.24206         0.069731     -0.018036      0.039312
      0.70736     -1.90956     11.45077         0.010947     -0.014892      0.014808
      0.88095     -4.97327      8.33572        -0.150746     -0.178700      0.124891
      2.05598      0.31203      3.39695        -0.210266     -0.615599      1.575600
      4.92461      1.90567      6.49635         0.006914     -0.025260      0.018805
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -317.63475430 eV

  ML energy  without entropy=     -317.63475430  ML energy(sigma->0) =     -317.63475430

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

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   3.75417020


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:     -9.47569   -10.01507   -10.78766    -1.89205    -0.85833    -0.87227
  in kB     -18.86921   -19.94330   -21.48178    -3.76768    -1.70922    -1.73698
  external pressure =      -20.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 285842.72 kB
  total pressure  = 285822.62 kB
  Total+kin. 82966.750  323281.714  451219.403  -96434.100  349280.138 -127884.258
  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)
 -----------------------------------------------------------------------------------
      2.09209      0.32866      6.61845        -0.095550     -0.503948     -0.974208
     -3.26528      2.36315      9.30573         1.039575      5.485944      0.486381
      1.29966     -2.45057      4.67809        -0.130759     -0.276409      0.039077
      0.36613     -2.34400      5.21683        -0.029093      0.283359      0.255652
      1.30207     -2.42600      3.59526         0.099489      0.174428     -0.062124
      2.16671     -2.84487      5.19902         0.108977      0.236260      0.192023
     -5.12864     -1.65331      9.76209         0.078884      0.035841     -0.094076
     -4.28540     -3.29090      7.86740        -0.065632     -0.047028      0.005031
     -3.41144     -0.80536      7.89999         0.376927     -0.572095     -0.419986
     -1.76415      0.13358      9.83232         0.861705     -0.633068     -0.075874
     -1.74986      1.38621      2.46646         0.011518      0.020387      0.025633
     -1.70426      1.12891      7.37077         0.234864     -0.214086     -0.139089
     -1.04512      1.90298      4.93757        -0.139804      0.026745     -0.095776
     -0.85633      3.56954      6.97885        -0.088691      0.025257      0.047011
     -0.84109     -1.34997      7.85253         0.240910     -0.129928     -0.104024
     -0.61012     -1.07019     11.90976         0.128286     -0.103809      0.166488
     -3.59309      1.31160      9.20451        -3.097531     -2.763072      0.338558
      0.69684     -3.47521      7.73940         0.019735     -0.056818     -0.029815
      0.75184      5.65026      6.69744         0.054220      0.010114     -0.043530
      0.78157      1.23759      3.09334         0.211061     -0.133511     -0.086794
      0.87030     -1.81677      9.84715        -0.084546     -0.017761      0.032218
      0.87808      1.55906      6.76169         0.214803     -0.140407      0.080705
      1.47177     -4.91591      9.83973         0.082749      0.056071      0.026788
      1.81560     -1.11386      7.50787         0.095981      0.108064      0.145453
      1.86320     -0.43584      4.88893        -0.113161     -0.446587      0.269320
      1.88918     -5.80468      7.37058         0.080648      0.031111     -0.035488
      2.01763     -1.26086     12.17405         0.008931      0.074951      0.015283
      2.13689     -0.92138      2.34686         0.007538      0.459895     -0.134803
      3.39658      1.20045      3.43380        -0.251210     -0.156064     -0.158082
      3.69692      0.91722      6.66884        -0.161770     -0.032508      0.021945
      4.52421      3.41939      6.99985         0.016679     -0.010689      0.014227
     -4.68308     -1.74523      8.19719        -0.106837     -0.152187     -0.056919
     -1.93318     -0.22693      8.24166         0.274685     -0.257978     -0.151303
     -1.92171     -0.27973     11.38894         0.143652     -0.106086      0.220175
     -0.74310      5.09007      6.41869        -0.027736      0.044869      0.019961
     -0.62970      2.00897      6.51095         0.150759      0.065802     -0.064411
     -0.59336      2.04307      3.38569         0.120524     -0.052600     -0.067110
      0.66129     -1.91757      8.24282        -0.068656     -0.019743      0.011618
      0.70755     -1.90985     11.45101        -0.000746      0.005317      0.022858
      0.87835     -4.97647      8.33801        -0.065886     -0.086832     -0.014055
      2.05218      0.30072      3.42493        -0.070568     -0.190689      0.334744
      4.92490      1.90532      6.49662        -0.064921     -0.040512      0.036311
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -317.82384154 eV

  ML energy  without entropy=     -317.82384154  ML energy(sigma->0) =     -317.82384154

      MLFF:  cpu time      0.0098: real time      0.0203
     LOOP+:  cpu time      0.0098: real time      0.0203

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   5.60471831


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:     -9.47910   -10.03394   -10.78372    -1.86033    -0.89007    -0.87024
  in kB     -18.87600   -19.98086   -21.47392    -3.70452    -1.77242    -1.73293
  external pressure =      -20.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 285842.72 kB
  total pressure  = 285822.61 kB
  Total+kin. 82966.743  323281.677  451219.411  -96434.037  349280.075 -127884.254
  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)
 -----------------------------------------------------------------------------------
      2.09206      0.32866      6.61773        -0.095770     -0.504085     -0.981198
     -3.26348      2.36444      9.30592         1.050026      5.491386      0.490524
      1.29734     -2.45885      4.67692        -0.152461     -0.348136      0.030081
      0.36557     -2.34423      5.21698        -0.032331      0.276536      0.254621
      1.30216     -2.42602      3.59440         0.099594      0.170314     -0.067913
      2.16704     -2.84527      5.19925         0.108832      0.228383      0.191972
     -5.12865     -1.65326      9.76214         0.078821      0.036591     -0.093570
     -4.28543     -3.29085      7.86742        -0.065870     -0.045965      0.005272
     -3.41158     -0.80507      7.90015         0.375137     -0.570153     -0.418964
     -1.76453      0.13402      9.83238         0.860330     -0.632192     -0.074454
     -1.74984      1.38626      2.46647         0.011835      0.021009      0.025792
     -1.70459      1.12935      7.37109         0.234666     -0.210992     -0.139846
     -1.04512      1.90297      4.93758        -0.139943      0.026645     -0.095638
     -0.85649      3.56956      6.97893        -0.089729      0.025604      0.047084
     -0.84120     -1.34977      7.85263         0.238525     -0.127033     -0.102512
     -0.61015     -1.07015     11.90969         0.127904     -0.103323      0.165550
     -3.59185      1.31267      9.20446        -3.087105     -2.735493      0.339801
      0.69694     -3.47511      7.73917         0.020645     -0.055776     -0.031323
      0.75184      5.65025      6.69747         0.054156      0.010241     -0.043610
      0.78156      1.23773      3.09291         0.210780     -0.131434     -0.091665
      0.87029     -1.81678      9.84716        -0.084768     -0.017814      0.032414
      0.87800      1.55922      6.76209         0.214022     -0.138937      0.084848
      1.47179     -4.91587      9.83972         0.083126      0.056548      0.026727
      1.81559     -1.11376      7.50793         0.095800      0.109304      0.145955
      1.86393     -0.43252      4.88946        -0.106738     -0.417761      0.284075
      1.88920     -5.80454      7.37044         0.081147      0.032200     -0.036495
      2.01762     -1.26085     12.17406         0.009125      0.075220      0.015604
      2.13677     -0.92148      2.34726         0.006858      0.458305     -0.132245
      3.39676      1.20070      3.43317        -0.249524     -0.153246     -0.165108
      3.69703      0.91728      6.66919        -0.161054     -0.031926      0.025442
      4.52424      3.41943      6.99987         0.017018     -0.010190      0.014433
     -4.68308     -1.74520      8.19724        -0.108042     -0.153362     -0.056536
     -1.93338     -0.22659      8.24181         0.276652     -0.258769     -0.152047
     -1.92179     -0.27967     11.38893         0.143776     -0.106513      0.222171
     -0.74320      5.09019      6.41882        -0.028983      0.045751      0.021851
     -0.62967      2.00895      6.51099         0.151751      0.065938     -0.064473
     -0.59322      2.04301      3.38567         0.121905     -0.053292     -0.067296
      0.66129     -1.91744      8.24283        -0.068342     -0.018637      0.011257
      0.70755     -1.90985     11.45101        -0.000885      0.005207      0.022770
      0.87829     -4.97643      8.33801        -0.066115     -0.086104     -0.013811
      2.05218      0.30090      3.42572        -0.069411     -0.183155      0.333718
      4.92487      1.90530      6.49666        -0.065361     -0.040892      0.036744
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -317.82715641 eV

  ML energy  without entropy=     -317.82715641  ML energy(sigma->0) =     -317.82715641

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

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   5.61235168
    curvature along the dimer direction:   -8.6715
    trial alpha (deg):    8.9345


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:     -9.43265    -9.89427   -10.81443    -1.84116    -0.85226    -0.87435
  in kB     -18.78350   -19.70274   -21.53508    -3.66636    -1.69714    -1.74112
  external pressure =      -20.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 285734.22 kB
  total pressure  = 285714.22 kB
  Total+kin. 70134.486  315234.093  471774.067  -98508.931  356256.629 -138158.082
  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)
 -----------------------------------------------------------------------------------
      2.09206      0.32865      6.61770        -0.096202     -0.502830     -0.979029
     -3.26379      2.36411      9.30606         1.092653      5.612710      0.503423
      1.29728     -2.45874      4.67700        -0.143613     -0.343978      0.026856
      0.36567     -2.34450      5.21685        -0.040535      0.278217      0.259641
      1.30212     -2.42624      3.59450         0.099164      0.171829     -0.069284
      2.16687     -2.84551      5.19913         0.110348      0.228705      0.193709
     -5.12865     -1.65324      9.76215         0.078695      0.036561     -0.092457
     -4.28543     -3.29081      7.86742        -0.065393     -0.049841      0.005079
     -3.41161     -0.80511      7.90013         0.377210     -0.568558     -0.417734
     -1.76441      0.13385      9.83243         0.857456     -0.630462     -0.078326
     -1.74983      1.38627      2.46647         0.012402      0.020953      0.025754
     -1.70444      1.12930      7.37089         0.231025     -0.216899     -0.134980
     -1.04513      1.90297      4.93759        -0.139191      0.026945     -0.097779
     -0.85647      3.56957      6.97889        -0.090101      0.025489      0.047581
     -0.84128     -1.34971      7.85266         0.249019     -0.137245     -0.105434
     -0.61016     -1.07015     11.90967         0.130723     -0.105183      0.167392
     -3.59188      1.31368      9.20455        -3.130105     -2.859833      0.328694
      0.69694     -3.47510      7.73920         0.019903     -0.056265     -0.031961
      0.75183      5.65026      6.69745         0.052976      0.010100     -0.042963
      0.78155      1.23778      3.09285         0.209953     -0.130297     -0.093144
      0.87029     -1.81678      9.84716        -0.085171     -0.017953      0.031300
      0.87800      1.55922      6.76212         0.214909     -0.138145      0.084954
      1.47180     -4.91587      9.83973         0.082563      0.056346      0.026658
      1.81558     -1.11374      7.50793         0.094604      0.107877      0.147758
      1.86392     -0.43256      4.89002        -0.105169     -0.411075      0.252415
      1.88921     -5.80455      7.37045         0.079888      0.033225     -0.036247
      2.01764     -1.26084     12.17407         0.007267      0.074972      0.014552
      2.13679     -0.92152      2.34720         0.004480      0.462630     -0.128660
      3.39677      1.20073      3.43309        -0.247069     -0.151055     -0.165590
      3.69701      0.91728      6.66921        -0.159401     -0.030836      0.025538
      4.52425      3.41944      6.99987         0.017091     -0.010529      0.014322
     -4.68315     -1.74528      8.19724        -0.105979     -0.150139     -0.055832
     -1.93317     -0.22680      8.24170         0.268119     -0.249357     -0.149305
     -1.92174     -0.27972     11.38905         0.142074     -0.105169      0.218489
     -0.74322      5.09018      6.41886        -0.026046      0.044019      0.018600
     -0.62963      2.00897      6.51097         0.153636      0.066599     -0.065180
     -0.59321      2.04300      3.38567         0.118813     -0.050967     -0.066393
      0.66131     -1.91744      8.24280        -0.067962     -0.016903      0.011707
      0.70754     -1.90986     11.45100        -0.000301      0.005680      0.023308
      0.87831     -4.97641      8.33802        -0.063552     -0.085838     -0.014504
      2.05225      0.30123      3.42527        -0.073172     -0.202484      0.359782
      4.92486      1.90529      6.49666        -0.066010     -0.041013      0.037289
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -317.82252858 eV

  ML energy  without entropy=     -317.82252858  ML energy(sigma->0) =     -317.82252858

      MLFF:  cpu time      0.0112: real time      0.0114
     LOOP+:  cpu time      0.0112: real time      0.0114

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   5.74019535
    dimer rotated by (deg.):    1.5770
    curvature along the dimer direction:   -8.7485


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:     -9.57140   -10.48359   -10.81261    -2.02802    -0.91375    -0.88139
  in kB     -19.05981   -20.87628   -21.53147    -4.03845    -1.81957    -1.75514
  external pressure =      -20.49 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 285400.20 kB
  total pressure  = 285379.72 kB
  Total+kin. 79904.064  320601.144  455633.938  -96939.410  351248.514 -129538.252
  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)
 -----------------------------------------------------------------------------------
      2.09199      0.32811      6.61744        -0.093928     -0.498977     -0.961709
     -3.26493      2.36661      9.30599         0.890878      4.995396      0.434935
      1.29963     -2.45048      4.67817        -0.133836     -0.292814      0.036997
      0.36608     -2.34370      5.21711        -0.024447      0.287890      0.253683
      1.30217     -2.42583      3.59519         0.101140      0.178952     -0.057487
      2.16686     -2.84464      5.19922         0.106251      0.240638      0.189779
     -5.12857     -1.65328      9.76199         0.079242      0.035193     -0.089799
     -4.28547     -3.29092      7.86740        -0.065487     -0.052068      0.004200
     -3.41107     -0.80599      7.89955         0.375074     -0.565298     -0.413952
     -1.76321      0.13290      9.83231         0.851780     -0.626695     -0.077193
     -1.74986      1.38623      2.46647         0.011580      0.019777      0.025325
     -1.70401      1.12872      7.37062         0.226430     -0.212075     -0.130725
     -1.04527      1.90301      4.93750        -0.137180      0.026693     -0.094833
     -0.85643      3.56956      6.97892        -0.088298      0.025298      0.046113
     -0.84096     -1.35001      7.85245         0.247623     -0.137499     -0.108614
     -0.61003     -1.07027     11.90991         0.128551     -0.104409      0.170170
     -3.59555      1.31068      9.20500        -2.935571     -2.303394      0.378350
      0.69686     -3.47525      7.73936         0.019452     -0.058455     -0.029439
      0.75190      5.65028      6.69741         0.052376      0.008718     -0.042970
      0.78175      1.23749      3.09322         0.206666     -0.131866     -0.081837
      0.87022     -1.81679      9.84717        -0.084019     -0.018405      0.032583
      0.87827      1.55895      6.76179         0.212621     -0.140314      0.076129
      1.47185     -4.91586      9.83976         0.080624      0.054933      0.025209
      1.81569     -1.11376      7.50805         0.094588      0.106155      0.144692
      1.86307     -0.43635      4.88898        -0.110967     -0.437767      0.274623
      1.88928     -5.80465      7.37055         0.078972      0.031021     -0.033649
      2.01764     -1.26079     12.17407         0.007525      0.074242      0.014055
      2.13691     -0.92095      2.34662         0.008788      0.455118     -0.133312
      3.39638      1.20033      3.43363        -0.246215     -0.154596     -0.153478
      3.69677      0.91719      6.66887        -0.160938     -0.032200      0.019007
      4.52423      3.41938      6.99987         0.016888     -0.011236      0.014234
     -4.68315     -1.74536      8.19714        -0.100079     -0.145639     -0.057629
     -1.93295     -0.22723      8.24152         0.262387     -0.244794     -0.143727
     -1.92157     -0.27986     11.38914         0.142651     -0.103722      0.210813
     -0.74310      5.09013      6.41868        -0.028030      0.047996      0.018046
     -0.62954      2.00900      6.51084         0.152479      0.063204     -0.062621
     -0.59325      2.04303      3.38564         0.120483     -0.053610     -0.067996
      0.66126     -1.91759      8.24284        -0.065049     -0.017571      0.011247
      0.70755     -1.90985     11.45103         0.000960      0.004789      0.022879
      0.87827     -4.97659      8.33804        -0.066260     -0.086588     -0.012928
      2.05207      0.30040      3.42559        -0.068615     -0.184317      0.313918
      4.92486      1.90529      6.49665        -0.067091     -0.041702      0.036907
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -317.85751557 eV

  ML energy  without entropy=     -317.85751557  ML energy(sigma->0) =     -317.85751557

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

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   5.09281988


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -10.97983   -16.11328   -11.35267    -3.57833    -1.51005    -0.94165
  in kB     -21.86446   -32.08683   -22.60689    -7.12563    -3.00701    -1.87513
  external pressure =      -25.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 285400.20 kB
  total pressure  = 285374.69 kB
  Total+kin. 79901.260  320589.934  455632.863  -96942.497  351247.327 -129538.372
  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)
 -----------------------------------------------------------------------------------
      2.09075      0.32136      6.60500        -0.073262     -0.436001     -0.801993
     -3.26069      2.40908      9.30915        -0.775696     -0.520070     -0.092502
      1.29924     -2.44935      4.67913        -0.166575     -0.467132      0.015303
      0.36549     -2.33996      5.22056         0.032841      0.345823      0.229207
      1.30343     -2.42371      3.59431         0.122089      0.243798     -0.001331
      2.16864     -2.84180      5.20178         0.070980      0.300297      0.163086
     -5.12771     -1.65294      9.76070         0.086563      0.030902     -0.038195
     -4.28628     -3.29115      7.86747        -0.063267     -0.114018     -0.006280
     -3.40658     -0.81381      7.89409         0.352037     -0.459337     -0.325879
     -1.75172      0.12457      9.83213         0.686756     -0.510300     -0.107676
     -1.74985      1.38646      2.46668         0.012453      0.012282      0.021567
     -1.70094      1.12638      7.36877         0.103108     -0.182394     -0.006399
     -1.04707      1.90338      4.93665        -0.104760      0.026361     -0.083389
     -0.85763      3.56980      6.97979        -0.092080      0.022862      0.043614
     -0.83940     -1.35050      7.85147         0.329737     -0.230745     -0.164806
     -0.60887     -1.07123     11.91168         0.131555     -0.111295      0.214836
     -3.62581      1.29935      9.21102        -1.013414      2.690844      0.757358
      0.69706     -3.47581      7.73894         0.016366     -0.080637     -0.038090
      0.75264      5.65049      6.69692         0.029972     -0.006618     -0.038298
      0.78397      1.23619      3.09178         0.153274     -0.112674     -0.020396
      0.86919     -1.81698      9.84744        -0.077637     -0.026320      0.036924
      0.88051      1.55761      6.76295         0.186424     -0.139762      0.019630
      1.47290     -4.91514      9.84006         0.054523      0.040920      0.005373
      1.81682     -1.11260      7.51021         0.077249      0.083332      0.133769
      1.86154     -0.44271      4.88965        -0.085853     -0.337053      0.336569
      1.89052     -5.80435      7.37017         0.054537      0.034039     -0.023042
      2.01777     -1.25988     12.17431        -0.009561      0.065318     -0.001018
      2.13720     -0.91576      2.34372         0.022616      0.393249     -0.111488
      3.39387      1.19884      3.43160        -0.185216     -0.136687     -0.097443
      3.69491      0.91686      6.66925        -0.151532     -0.028916     -0.017251
      4.52439      3.41930      7.00005         0.019445     -0.017616      0.014338
     -4.68403     -1.74687      8.19649        -0.014034     -0.057375     -0.063616
     -1.93011     -0.23084      8.23983         0.096344     -0.065691     -0.042021
     -1.91984     -0.28148     11.39158         0.123004     -0.066161      0.086279
     -0.74308      5.09092      6.41856        -0.031121      0.087700     -0.007384
     -0.62754      2.00946      6.50942         0.168807      0.030761     -0.036368
     -0.59186      2.04251      3.38498         0.119534     -0.065840     -0.078885
      0.66092     -1.91791      8.24309        -0.020407      0.009216      0.007511
      0.70758     -1.90986     11.45127         0.022543     -0.002084      0.023161
      0.87722     -4.97797      8.33837        -0.071067     -0.083244     -0.003268
      2.05072      0.29648      3.43368        -0.043620     -0.103473      0.054270
      4.92437      1.90489      6.49700        -0.093655     -0.056260      0.044224
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -318.06522498 eV

  ML energy  without entropy=     -318.06522498  ML energy(sigma->0) =     -318.06522498

      MLFF:  cpu time      0.0098: real time      0.0351
     LOOP+:  cpu time      0.0098: real time      0.0351

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   2.97342272


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -10.98103   -16.11581   -11.35439    -3.54816    -1.53734    -0.94114
  in kB     -21.86684   -32.09188   -22.61031    -7.06555    -3.06136    -1.87411
  external pressure =      -25.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 285400.20 kB
  total pressure  = 285374.68 kB
  Total+kin. 79901.257  320589.929  455632.859  -96942.437  351247.272 -129538.371
  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)
 -----------------------------------------------------------------------------------
      2.09072      0.32136      6.60427        -0.073423     -0.435471     -0.807552
     -3.25894      2.41032      9.30936        -0.759885     -0.494017     -0.086845
      1.29691     -2.45762      4.67797        -0.188454     -0.543861      0.004863
      0.36495     -2.34025      5.22068         0.027999      0.340223      0.229234
      1.30350     -2.42377      3.59347         0.122357      0.241116     -0.008114
      2.16893     -2.84225      5.20199         0.071338      0.292971      0.163483
     -5.12772     -1.65289      9.76075         0.086525      0.031864     -0.037504
     -4.28631     -3.29109      7.86749        -0.063418     -0.113635     -0.006082
     -3.40673     -0.81353      7.89425         0.350715     -0.456386     -0.324360
     -1.75208      0.12499      9.83219         0.684444     -0.508529     -0.107327
     -1.74982      1.38651      2.46669         0.012874      0.012897      0.021722
     -1.70125      1.12681      7.36906         0.101541     -0.180317     -0.005570
     -1.04707      1.90337      4.93666        -0.104844      0.026336     -0.083577
     -0.85778      3.56983      6.97986        -0.093366      0.023171      0.043926
     -0.83953     -1.35029      7.85158         0.329116     -0.229601     -0.163772
     -0.60890     -1.07119     11.91160         0.131681     -0.111131      0.214229
     -3.62457      1.30060      9.21098        -1.005767      2.698235      0.757695
      0.69716     -3.47571      7.73872         0.017105     -0.079671     -0.039896
      0.75264      5.65048      6.69693         0.029662     -0.006447     -0.038348
      0.78396      1.23634      3.09135         0.152983     -0.110452     -0.025485
      0.86918     -1.81700      9.84746        -0.077955     -0.026387      0.036930
      0.88043      1.55777      6.76335         0.185810     -0.138217      0.023733
      1.47293     -4.91510      9.84005         0.054846      0.041392      0.005282
      1.81681     -1.11250      7.51027         0.076834      0.084312      0.134507
      1.86227     -0.43939      4.89028        -0.079003     -0.306737      0.346066
      1.89054     -5.80421      7.37003         0.054711      0.035327     -0.024172
      2.01777     -1.25986     12.17433        -0.009660      0.065595     -0.000844
      2.13709     -0.91587      2.34411         0.021343      0.392000     -0.108017
      3.39405      1.19910      3.43097        -0.183207     -0.133509     -0.104632
      3.69501      0.91692      6.66960        -0.150650     -0.028167     -0.013819
      4.52442      3.41934      7.00007         0.019806     -0.017158      0.014534
     -4.68404     -1.74686      8.19654        -0.014839     -0.057882     -0.063088
     -1.93028     -0.23053      8.23996         0.096970     -0.064994     -0.042327
     -1.91991     -0.28143     11.39159         0.122795     -0.066405      0.087636
     -0.74319      5.09103      6.41870        -0.031712      0.088270     -0.006174
     -0.62750      2.00945      6.50945         0.170233      0.031005     -0.036543
     -0.59172      2.04245      3.38495         0.120421     -0.066122     -0.078931
      0.66092     -1.91778      8.24309        -0.020049      0.010739      0.007380
      0.70758     -1.90987     11.45127         0.022487     -0.002094      0.023162
      0.87715     -4.97793      8.33837        -0.070956     -0.082523     -0.003155
      2.05074      0.29671      3.43439        -0.043128     -0.099022      0.056997
      4.92434      1.90486      6.49704        -0.094280     -0.056719      0.044756
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -318.06839752 eV

  ML energy  without entropy=     -318.06839752  ML energy(sigma->0) =     -318.06839752

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

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   2.97760685
    curvature along the dimer direction:   -9.3062
    trial alpha (deg):    5.8364


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -10.98505   -16.19550   -11.37481    -3.57560    -1.53902    -0.93959
  in kB     -21.87484   -32.25056   -22.65099    -7.12019    -3.06470    -1.87103
  external pressure =      -25.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 281584.21 kB
  total pressure  = 281558.62 kB
  Total+kin. 68239.566  312558.565  463877.715  -98063.816  353919.242 -134167.826
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09072      0.32139      6.60434        -0.073619     -0.436295     -0.808102
     -3.25897      2.41108      9.30955        -0.782841     -0.575565     -0.094851
      1.29691     -2.45756      4.67799        -0.189102     -0.544565      0.003940
      0.36496     -2.34040      5.22062         0.026261      0.342672      0.231042
      1.30348     -2.42388      3.59353         0.122901      0.243242     -0.010010
      2.16880     -2.84242      5.20190         0.074041      0.293642      0.165365
     -5.12772     -1.65286      9.76076         0.086428      0.031564     -0.037593
     -4.28630     -3.29110      7.86749        -0.063570     -0.113635     -0.006153
     -3.40672     -0.81351      7.89425         0.349872     -0.456585     -0.323416
     -1.75202      0.12487      9.83218         0.682333     -0.506974     -0.107245
     -1.74981      1.38652      2.46670         0.012250      0.012781      0.021334
     -1.70118      1.12670      7.36896         0.099966     -0.179209     -0.003564
     -1.04708      1.90337      4.93664        -0.104599      0.026530     -0.083017
     -0.85778      3.56983      6.97984        -0.093833      0.022269      0.044651
     -0.83950     -1.35033      7.85158         0.331075     -0.232214     -0.165163
     -0.60888     -1.07120     11.91161         0.131695     -0.111276      0.215215
     -3.62478      1.30037      9.21102        -0.977853      2.768527      0.762975
      0.69715     -3.47571      7.73873         0.017313     -0.079512     -0.040667
      0.75263      5.65049      6.69692         0.029862     -0.006615     -0.037812
      0.78395      1.23638      3.09130         0.152638     -0.110114     -0.025665
      0.86917     -1.81699      9.84745        -0.077898     -0.026428      0.037379
      0.88044      1.55778      6.76337         0.186447     -0.137516      0.023892
      1.47293     -4.91509      9.84005         0.054704      0.041257      0.005967
      1.81679     -1.11250      7.51028         0.077758      0.084852      0.134664
      1.86227     -0.43944      4.89047        -0.077598     -0.301481      0.334468
      1.89054     -5.80422      7.37004         0.055096      0.035095     -0.024566
      2.01776     -1.25986     12.17433        -0.009994      0.065400     -0.000972
      2.13708     -0.91589      2.34410         0.021653      0.392031     -0.108471
      3.39406      1.19914      3.43090        -0.183157     -0.133349     -0.104661
      3.69501      0.91693      6.66960        -0.150367     -0.028089     -0.013534
      4.52443      3.41935      7.00007         0.019810     -0.017458      0.014493
     -4.68408     -1.74689      8.19654        -0.011833     -0.054822     -0.063240
     -1.93016     -0.23065      8.23987         0.090844     -0.059753     -0.038510
     -1.91989     -0.28147     11.39166         0.121958     -0.064925      0.083278
     -0.74317      5.09100      6.41870        -0.031999      0.089821     -0.006784
     -0.62745      2.00946      6.50943         0.168595      0.029656     -0.036218
     -0.59174      2.04246      3.38496         0.120579     -0.066202     -0.079456
      0.66094     -1.91777      8.24308        -0.020090      0.009745      0.008110
      0.70758     -1.90986     11.45127         0.023157     -0.002300      0.022813
      0.87719     -4.97791      8.33837        -0.071115     -0.082475     -0.003085
      2.05076      0.29683      3.43418        -0.044419     -0.105641      0.068550
      4.92433      1.90485      6.49704        -0.093350     -0.056086      0.044621
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -318.06755218 eV

  ML energy  without entropy=     -318.06755218  ML energy(sigma->0) =     -318.06755218

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

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   3.03365603
    dimer rotated by (deg.):    1.0835
    curvature along the dimer direction:   -9.3426


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -10.95101   -15.81603   -11.36952    -3.50340    -1.45497    -0.93367
  in kB     -21.80707   -31.49491   -22.64044    -6.97642    -2.89732    -1.85923
  external pressure =      -25.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284625.60 kB
  total pressure  = 284600.29 kB
  Total+kin. 77387.196  318996.471  457417.199  -97132.229  351990.980 -130297.331
  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)
 -----------------------------------------------------------------------------------
      2.09065      0.32073      6.60389        -0.070944     -0.430644     -0.786468
     -3.26181      2.40859      9.30903        -0.694377     -0.274101     -0.066322
      1.29918     -2.44940      4.67923        -0.165661     -0.456903      0.015689
      0.36557     -2.33945      5.22088         0.033013      0.342252      0.226723
      1.30359     -2.42336      3.59436         0.120095      0.242064      0.001924
      2.16872     -2.84135      5.20200         0.070345      0.297165      0.162770
     -5.12759     -1.65290      9.76064         0.086847      0.031719     -0.038710
     -4.28637     -3.29131      7.86746        -0.062250     -0.108634     -0.007046
     -3.40607     -0.81449      7.89361         0.346282     -0.453664     -0.320374
     -1.75070      0.12381      9.83198         0.676052     -0.504266     -0.102800
     -1.74983      1.38647      2.46671         0.011191      0.011014      0.019802
     -1.70077      1.12609      7.36873         0.107323     -0.176715     -0.012982
     -1.04722      1.90342      4.93653        -0.101229      0.026264     -0.078152
     -0.85775      3.56983      6.97985        -0.090319      0.024536      0.041089
     -0.83894     -1.35082      7.85124         0.312936     -0.221056     -0.166103
     -0.60869     -1.07139     11.91199         0.124606     -0.106842      0.215548
     -3.62746      1.30279      9.21208        -1.099033      2.448010      0.737475
      0.69708     -3.47593      7.73890         0.016301     -0.080801     -0.036318
      0.75269      5.65048      6.69686         0.030350     -0.004955     -0.038929
      0.78419      1.23602      3.09178         0.144974     -0.108137     -0.018860
      0.86908     -1.81702      9.84749        -0.076948     -0.026707      0.037139
      0.88078      1.55741      6.76296         0.179409     -0.136867      0.016088
      1.47298     -4.91508      9.84007         0.051535      0.038990      0.004458
      1.81693     -1.11249      7.51040         0.075952      0.079789      0.134133
      1.86137     -0.44343      4.89006        -0.084472     -0.331073      0.313034
      1.89060     -5.80432      7.37015         0.052907      0.030686     -0.026296
      2.01776     -1.25979     12.17431        -0.005703      0.065115      0.000457
      2.13724     -0.91519      2.34352         0.025221      0.379672     -0.117782
      3.39359      1.19863      3.43150        -0.173749     -0.131627     -0.094537
      3.69468      0.91681      6.66920        -0.148982     -0.028153     -0.019433
      4.52442      3.41928      7.00007         0.019836     -0.017706      0.014619
     -4.68405     -1.74696      8.19640        -0.013865     -0.062462     -0.065177
     -1.92996     -0.23097      8.23975         0.117698     -0.087328     -0.052088
     -1.91966     -0.28158     11.39171         0.127284     -0.068785      0.087657
     -0.74312      5.09103      6.41854        -0.031944      0.084875     -0.004388
     -0.62731      2.00950      6.50936         0.168884      0.026676     -0.036634
     -0.59170      2.04242      3.38487         0.116403     -0.068939     -0.076781
      0.66089     -1.91791      8.24310        -0.009388      0.006185      0.006833
      0.70761     -1.90987     11.45130         0.023316     -0.005913      0.021292
      0.87712     -4.97810      8.33836        -0.072373     -0.080431     -0.001107
      2.05065      0.29629      3.43376        -0.044349     -0.105242      0.067126
      4.92425      1.90481      6.49706        -0.093177     -0.057061      0.043431
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -318.08285830 eV

  ML energy  without entropy=     -318.08285830  ML energy(sigma->0) =     -318.08285830

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

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   2.78289291


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -10.46761   -10.37548   -11.87114    -1.73725    -0.57908    -0.71614
  in kB     -20.84446   -20.66098   -23.63934    -3.45944    -1.15314    -1.42608
  external pressure =      -21.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284625.60 kB
  total pressure  = 284603.89 kB
  Total+kin. 77388.158  319007.305  457416.200  -97128.712  351992.725 -130296.898
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08888      0.31006      6.58510        -0.029287     -0.333264     -0.506310
     -3.28090      2.40019      9.30702         1.197360      4.755308      0.393311
      1.29807     -2.45025      4.68103        -0.143981     -0.278191      0.024069
      0.36687     -2.33083      5.22634         0.041267      0.279276      0.180302
      1.30642     -2.41750      3.59520         0.086686      0.210617      0.062346
      2.17023     -2.83366      5.20577         0.049118      0.241646      0.150448
     -5.12552     -1.65223      9.75956         0.092069      0.045678     -0.047291
     -4.28786     -3.29398      7.86731        -0.044352     -0.017114     -0.021008
     -3.39740     -0.82613      7.88541         0.248321     -0.343156     -0.218370
     -1.73339      0.11082      9.82944         0.478954     -0.381586     -0.022019
     -1.74958      1.38672      2.46721        -0.009716     -0.010333     -0.009833
     -1.69773      1.12121      7.36805         0.148906     -0.069595     -0.090716
     -1.04980      1.90407      4.93453        -0.040444      0.025111      0.008390
     -0.85981      3.57035      6.98086        -0.065643      0.050780      0.003657
     -0.83115     -1.35634      7.84727         0.027248     -0.058931     -0.190465
     -0.60554     -1.07407     11.91715         0.006443     -0.030382      0.226283
     -3.65534      1.36099      9.22996        -2.962868     -2.615141      0.353639
      0.69737     -3.47793      7.73825         0.015024     -0.087708     -0.017840
      0.75346      5.65037      6.69592         0.037656      0.022104     -0.048403
      0.78794      1.23313      3.09166         0.002630     -0.030536      0.007396
      0.86722     -1.81763      9.84835        -0.064569     -0.033746      0.041176
      0.88536      1.55390      6.76307         0.064109     -0.089541     -0.044869
      1.47431     -4.91412      9.84024         0.001224      0.006374     -0.011491
      1.81883     -1.11059      7.51362         0.054726      0.022314      0.137682
      1.85839     -0.45564      4.89699        -0.066050     -0.243921     -0.092487
      1.89195     -5.80367      7.36974         0.021216     -0.021206     -0.092767
      2.01756     -1.25822     12.17429         0.058100      0.059987      0.024494
      2.13792     -0.90555      2.34020         0.068279      0.145159     -0.224605
      3.38889      1.19505      3.42981         0.021002     -0.045067     -0.045835
      3.69091      0.91604      6.66845        -0.108187     -0.016491     -0.056844
      4.52484      3.41882      7.00039         0.026450     -0.018672      0.019381
     -4.68445     -1.74845      8.19483        -0.005164     -0.143495     -0.091573
     -1.92728     -0.23321      8.23847         0.434280     -0.409562     -0.197433
     -1.91660     -0.28332     11.39393         0.193243     -0.104169      0.097833
     -0.74370      5.09298      6.41820        -0.046899      0.034317      0.047118
     -0.62331      2.01026      6.50835         0.166413     -0.043351     -0.037610
     -0.58900      2.04093      3.38303         0.062592     -0.122250     -0.040846
      0.66038     -1.91789      8.24330         0.180778     -0.046149     -0.003019
      0.70813     -1.90991     11.45185         0.037346     -0.071267     -0.010737
      0.87545     -4.98020      8.33833        -0.093493     -0.031128      0.034837
      2.04949      0.29320      3.43516        -0.055742     -0.132133      0.279921
      4.92211      1.90352      6.49805        -0.085049     -0.070586      0.030086
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -318.20393521 eV

  ML energy  without entropy=     -318.20393521  ML energy(sigma->0) =     -318.20393521

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

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   4.91948375


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -10.46991   -10.39354   -11.87512    -1.71588    -0.60180    -0.71488
  in kB     -20.84903   -20.69696   -23.64727    -3.41687    -1.19837    -1.42356
  external pressure =      -21.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284625.60 kB
  total pressure  = 284603.87 kB
  Total+kin. 77388.154  319007.269  457416.192  -97128.670  351992.679 -130296.895
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08885      0.31007      6.58439        -0.029166     -0.331890     -0.509549
     -3.27916      2.40157      9.30727         1.205848      4.759466      0.399394
      1.29573     -2.45852      4.67988        -0.166093     -0.351664      0.013401
      0.36633     -2.33114      5.22646         0.038724      0.273249      0.178990
      1.30649     -2.41758      3.59436         0.086788      0.207153      0.057923
      2.17050     -2.83414      5.20596         0.047983      0.234773      0.149859
     -5.12553     -1.65217      9.75961         0.091960      0.046400     -0.046619
     -4.28789     -3.29392      7.86732        -0.044541     -0.016727     -0.020815
     -3.39755     -0.82585      7.88557         0.247036     -0.341211     -0.217284
     -1.73375      0.11121      9.82951         0.477470     -0.380346     -0.021339
     -1.74955      1.38677      2.46722        -0.009380     -0.009726     -0.009740
     -1.69803      1.12162      7.36832         0.147899     -0.067703     -0.090471
     -1.04980      1.90406      4.93454        -0.040551      0.025136      0.008331
     -0.85995      3.57038      6.98093        -0.066961      0.050856      0.004043
     -0.83127     -1.35614      7.84737         0.027076     -0.058334     -0.189594
     -0.60557     -1.07403     11.91707         0.006594     -0.030253      0.225887
     -3.65414      1.36220      9.22993        -2.950438     -2.584895      0.354366
      0.69746     -3.47783      7.73803         0.015748     -0.086829     -0.019586
      0.75346      5.65036      6.69593         0.037425      0.022216     -0.048339
      0.78793      1.23329      3.09122         0.002561     -0.028348      0.002341
      0.86720     -1.81764      9.84836        -0.064888     -0.033823      0.041294
      0.88528      1.55406      6.76347         0.063559     -0.087867     -0.040729
      1.47433     -4.91408      9.84023         0.001569      0.006858     -0.011505
      1.81882     -1.11049      7.51368         0.054451      0.023328      0.138266
      1.85913     -0.45233      4.89765        -0.059165     -0.213809     -0.089466
      1.89198     -5.80353      7.36960         0.021588     -0.020073     -0.093675
      2.01756     -1.25820     12.17431         0.057933      0.060208      0.024641
      2.13780     -0.90566      2.34059         0.067205      0.144573     -0.221076
      3.38908      1.19532      3.42916         0.022818     -0.041961     -0.052932
      3.69102      0.91611      6.66880        -0.107327     -0.015706     -0.053395
      4.52487      3.41886      7.00041         0.026833     -0.018230      0.019581
     -4.68447     -1.74844      8.19487        -0.005571     -0.143691     -0.091072
     -1.92742     -0.23292      8.23858         0.434342     -0.408858     -0.197507
     -1.91666     -0.28328     11.39395         0.193042     -0.104470      0.098822
     -0.74381      5.09309      6.41834        -0.047589      0.035275      0.048257
     -0.62326      2.01025      6.50837         0.167977     -0.043284     -0.037880
     -0.58886      2.04088      3.38301         0.063551     -0.122555     -0.040985
      0.66039     -1.91776      8.24330         0.181079     -0.044665     -0.003177
      0.70812     -1.90991     11.45185         0.037386     -0.071295     -0.010802
      0.87539     -4.98015      8.33833        -0.093558     -0.030515      0.035064
      2.04951      0.29345      3.43583        -0.055591     -0.129738      0.286478
      4.92208      1.90350      6.49809        -0.085623     -0.071026      0.030598
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -318.20738525 eV

  ML energy  without entropy=     -318.20738525  ML energy(sigma->0) =     -318.20738525

      MLFF:  cpu time      0.0098: real time      0.0138
     LOOP+:  cpu time      0.0098: real time      0.0138

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   4.92606368
    curvature along the dimer direction:   -8.8850
    trial alpha (deg):    7.9148


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -10.43033   -10.23545   -11.86646    -1.66372    -0.59236    -0.71603
  in kB     -20.77021   -20.38214   -23.63001    -3.31300    -1.17958    -1.42584
  external pressure =      -21.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 287062.50 kB
  total pressure  = 287040.90 kB
  Total+kin. 61708.442  335268.532  464145.740  -98559.472  365260.598 -131311.400
  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)
 -----------------------------------------------------------------------------------
      2.08887      0.31014      6.58456        -0.029756     -0.333322     -0.512595
     -3.27956      2.40111      9.30748         1.264833      4.912536      0.412227
      1.29568     -2.45844      4.67987        -0.160275     -0.348918      0.014798
      0.36646     -2.33131      5.22633         0.031622      0.274892      0.183092
      1.30646     -2.41773      3.59453         0.086331      0.207770      0.051273
      2.17030     -2.83428      5.20583         0.050591      0.234355      0.151765
     -5.12553     -1.65216      9.75962         0.092026      0.046516     -0.047445
     -4.28788     -3.29393      7.86733        -0.044635     -0.015623     -0.020843
     -3.39754     -0.82589      7.88555         0.247753     -0.339939     -0.216703
     -1.73365      0.11109      9.82951         0.475596     -0.379241     -0.022901
     -1.74955      1.38678      2.46722        -0.010118     -0.009880     -0.010017
     -1.69794      1.12152      7.36820         0.147638     -0.068942     -0.089672
     -1.04981      1.90407      4.93453        -0.040311      0.025240      0.008529
     -0.85995      3.57037      6.98092        -0.066663      0.050853      0.003839
     -0.83122     -1.35620      7.84737         0.026544     -0.058921     -0.190527
     -0.60555     -1.07404     11.91709         0.006421     -0.030255      0.226378
     -3.65405      1.36325      9.22999        -3.009463     -2.738212      0.342795
      0.69745     -3.47783      7.73804         0.016161     -0.086339     -0.019933
      0.75345      5.65037      6.69593         0.037930      0.022245     -0.048285
      0.78793      1.23333      3.09116         0.002838     -0.028710      0.002910
      0.86719     -1.81764      9.84836        -0.064715     -0.033712      0.040969
      0.88529      1.55407      6.76350         0.064743     -0.087833     -0.040691
      1.47434     -4.91408      9.84024         0.001490      0.006705     -0.010735
      1.81881     -1.11048      7.51368         0.055195      0.023782      0.137597
      1.85914     -0.45232      4.89749        -0.060078     -0.217004     -0.081802
      1.89198     -5.80354      7.36962         0.021609     -0.020427     -0.095083
      2.01755     -1.25820     12.17431         0.058526      0.060198      0.024925
      2.13780     -0.90564      2.34059         0.068010      0.143544     -0.221711
      3.38908      1.19536      3.42910         0.022401     -0.042434     -0.052530
      3.69101      0.91612      6.66881        -0.107254     -0.015991     -0.053253
      4.52488      3.41886      7.00041         0.026785     -0.018631      0.019509
     -4.68449     -1.74846      8.19488        -0.006346     -0.144733     -0.091317
     -1.92735     -0.23302      8.23852         0.435120     -0.408464     -0.197501
     -1.91664     -0.28331     11.39399         0.193135     -0.103684      0.098688
     -0.74379      5.09309      6.41834        -0.049465      0.035359      0.050202
     -0.62320      2.01026      6.50834         0.166007     -0.042933     -0.037801
     -0.58887      2.04089      3.38301         0.064703     -0.123594     -0.041348
      0.66040     -1.91774      8.24329         0.181422     -0.046922     -0.002209
      0.70813     -1.90991     11.45185         0.037520     -0.071669     -0.010896
      0.87542     -4.98014      8.33834        -0.094333     -0.030528      0.034547
      2.04951      0.29346      3.43586        -0.055327     -0.127147      0.281402
      4.92206      1.90349      6.49810        -0.084211     -0.069990      0.030355
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -318.20174066 eV

  ML energy  without entropy=     -318.20174066  ML energy(sigma->0) =     -318.20174066

      MLFF:  cpu time      0.0098: real time      0.0184
     LOOP+:  cpu time      0.0098: real time      0.0184

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   5.08947410
    dimer rotated by (deg.):    0.9764
    curvature along the dimer direction:   -8.9280


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -10.54877   -10.78621   -11.90658    -1.87533    -0.61274    -0.72102
  in kB     -21.00607   -21.47889   -23.70992    -3.73440    -1.22016    -1.43579
  external pressure =      -22.06 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284819.43 kB
  total pressure  = 284797.37 kB
  Total+kin. 75193.341  320682.765  458515.998  -97246.688  353664.607 -130387.685
  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)
 -----------------------------------------------------------------------------------
      2.08881      0.30951      6.58421        -0.028189     -0.328339     -0.494959
     -3.28066      2.40329      9.30723         1.048838      4.318780      0.357108
      1.29801     -2.45020      4.68114        -0.144901     -0.287232      0.022360
      0.36696     -2.33036      5.22663         0.041256      0.282311      0.180231
      1.30656     -2.41718      3.59529         0.087643      0.213995      0.062760
      2.17030     -2.83325      5.20598         0.049656      0.243319      0.150266
     -5.12539     -1.65218      9.75949         0.092405      0.045078     -0.047010
     -4.28793     -3.29407      7.86729        -0.044052     -0.020333     -0.021949
     -3.39696     -0.82673      7.88501         0.245579     -0.336367     -0.211871
     -1.73253      0.11016      9.82935         0.468499     -0.374348     -0.022631
     -1.74958      1.38671      2.46721        -0.011024     -0.011457     -0.011026
     -1.69753      1.12100      7.36796         0.143090     -0.066614     -0.084334
     -1.04990      1.90411      4.93448        -0.037687      0.024853      0.009700
     -0.85991      3.57040      6.98089        -0.065155      0.048022      0.003615
     -0.83090     -1.35655      7.84701         0.031453     -0.063739     -0.193638
     -0.60544     -1.07417     11.91746         0.007874     -0.031244      0.227288
     -3.65831      1.36079      9.23074        -2.799992     -2.210162      0.379898
      0.69738     -3.47806      7.73822         0.014934     -0.085169     -0.018106
      0.75351      5.65038      6.69586         0.037513      0.022267     -0.048234
      0.78805      1.23302      3.09168         0.000682     -0.029721      0.008988
      0.86712     -1.81767      9.84840        -0.063988     -0.034115      0.039470
      0.88555      1.55373      6.76303         0.063724     -0.089617     -0.047433
      1.47435     -4.91409      9.84024        -0.000866      0.005351     -0.010662
      1.81893     -1.11052      7.51381         0.056495      0.021975      0.136179
      1.85824     -0.45628      4.89711        -0.062993     -0.231771     -0.101069
      1.89201     -5.80368      7.36966         0.019401     -0.020976     -0.091476
      2.01760     -1.25813     12.17431         0.056972      0.058845      0.022995
      2.13799     -0.90516      2.33993         0.066789      0.141422     -0.223747
      3.38876      1.19491      3.42975         0.023063     -0.044165     -0.043106
      3.69072      0.91601      6.66837        -0.107674     -0.016915     -0.058392
      4.52487      3.41879      7.00042         0.026468     -0.019748      0.019515
     -4.68447     -1.74860      8.19472         0.001243     -0.137834     -0.089435
     -1.92689     -0.23357      8.23828         0.422717     -0.400266     -0.192108
     -1.91637     -0.28345     11.39406         0.189444     -0.103541      0.091596
     -0.74375      5.09305      6.41822        -0.042473      0.035015      0.042541
     -0.62308      2.01025      6.50829         0.163657     -0.043742     -0.038001
     -0.58888      2.04080      3.38295         0.058667     -0.120034     -0.038772
      0.66049     -1.91792      8.24331         0.181229     -0.047849     -0.001721
      0.70817     -1.90996     11.45186         0.037527     -0.070320     -0.008249
      0.87534     -4.98029      8.33835        -0.090262     -0.033037      0.035484
      2.04942      0.29300      3.43538        -0.054272     -0.132343      0.279153
      4.92199      1.90344      6.49810        -0.083294     -0.070234      0.028782
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -318.23109410 eV

  ML energy  without entropy=     -318.23109410  ML energy(sigma->0) =     -318.23109410

      MLFF:  cpu time      0.0098: real time      0.0149
     LOOP+:  cpu time      0.0098: real time      0.0149

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   4.45863721


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.85278   -16.07658   -12.55700    -3.65438    -0.96857    -0.73475
  in kB     -23.60278   -32.01375   -25.00511    -7.27707    -1.92874    -1.46313
  external pressure =      -26.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284819.43 kB
  total pressure  = 284792.56 kB
  Total+kin. 75190.744  320672.230  458514.703  -97250.231  353663.899 -130387.712
  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)
 -----------------------------------------------------------------------------------
      2.08786      0.30225      6.57249        -0.013066     -0.261664     -0.340347
     -3.27754      2.44413      9.31003        -0.810519     -0.960447     -0.020509
      1.29726     -2.44953      4.68257        -0.153799     -0.386688      0.002417
      0.36808     -2.32425      5.23040         0.043550      0.320635      0.176747
      1.30844     -2.41289      3.59656         0.099961      0.263043      0.070708
      2.17123     -2.82778      5.20878         0.050860      0.267272      0.146061
     -5.12372     -1.65152      9.75860         0.099452      0.041136     -0.044158
     -4.28892     -3.29530      7.86702        -0.039555     -0.062563     -0.034627
     -3.39121     -0.83458      7.87972         0.208512     -0.231353     -0.116204
     -1.72119      0.10138      9.82814         0.302334     -0.256687     -0.038778
     -1.74959      1.38669      2.46731        -0.028059     -0.026252     -0.026714
     -1.69483      1.11829      7.36673         0.055888     -0.025562      0.011507
     -1.05128      1.90460      4.93379        -0.001174      0.021780      0.026657
     -0.86125      3.57106      6.98129        -0.065479      0.010093      0.009752
     -0.82757     -1.35932      7.84364         0.085870     -0.127052     -0.235185
     -0.60415     -1.07551     11.92162         0.026405     -0.041972      0.239608
     -3.69747      1.35817      9.24100        -0.682700      2.563710      0.626662
      0.69760     -3.47970      7.73790         0.014254     -0.053121     -0.031002
      0.75417      5.65055      6.69503         0.035752      0.026012     -0.047830
      0.78954      1.23155      3.09191        -0.025142     -0.019232      0.029859
      0.86580     -1.81822      9.84911        -0.056658     -0.038807      0.016764
      0.88796      1.55146      6.76247         0.058958     -0.090913     -0.081181
      1.47486     -4.91368      9.84020        -0.028409     -0.008167     -0.000393
      1.82019     -1.10961      7.51632         0.079522      0.017831      0.115070
      1.85614     -0.46474      4.89864        -0.024546     -0.078689     -0.219063
      1.89272     -5.80369      7.36869        -0.006772     -0.015290     -0.082643
      2.01807     -1.25697     12.17453         0.042553      0.043991      0.003573
      2.13894     -0.90002      2.33636         0.045987      0.089102     -0.210282
      3.38706      1.19298      3.42896         0.050824     -0.031781     -0.007973
      3.68820      0.91553      6.66739        -0.101366     -0.022779     -0.078759
      4.52528      3.41842      7.00072         0.026674     -0.033617      0.021287
     -4.68466     -1.75052      8.19323         0.087899     -0.056669     -0.058937
     -1.92171     -0.23840      8.23589         0.257561     -0.264858     -0.114875
     -1.91334     -0.28512     11.39583         0.133687     -0.088672      0.001932
     -0.74437      5.09408      6.41847         0.016330      0.045662     -0.019798
     -0.61999      2.01014      6.50753         0.122889     -0.049991     -0.039475
     -0.58730      2.03911      3.38186         0.006563     -0.090727     -0.011323
      0.66199     -1.91841      8.24336         0.187664     -0.070083      0.016094
      0.70872     -1.91065     11.45197         0.040332     -0.058194      0.024513
      0.87383     -4.98141      8.33866        -0.048321     -0.057817      0.039876
      2.04843      0.29045      3.43826        -0.034522     -0.135027      0.269245
      4.92038      1.90229      6.49875        -0.060193     -0.065596      0.011723
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -318.40859489 eV

  ML energy  without entropy=     -318.40859489  ML energy(sigma->0) =     -318.40859489

      MLFF:  cpu time      0.0097: real time      0.0184
     LOOP+:  cpu time      0.0097: real time      0.0184

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   2.72605830


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.85759   -16.08724   -12.56269    -3.63309    -0.99157    -0.73442
  in kB     -23.61236   -32.03498   -25.01645    -7.23468    -1.97454    -1.46247
  external pressure =      -26.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284819.43 kB
  total pressure  = 284792.55 kB
  Total+kin. 75190.735  320672.208  458514.692  -97250.189  353663.853 -130387.711
  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)
 -----------------------------------------------------------------------------------
      2.08783      0.30226      6.57179        -0.012782     -0.259747     -0.342501
     -3.27585      2.44545      9.31030        -0.797125     -0.936681     -0.013311
      1.29491     -2.45780      4.68141        -0.177514     -0.467199     -0.009345
      0.36755     -2.32459      5.23049         0.040933      0.315773      0.175635
      1.30851     -2.41298      3.59574         0.100334      0.261011      0.065729
      2.17148     -2.82828      5.20895         0.049559      0.261330      0.145398
     -5.12373     -1.65146      9.75866         0.099412      0.042104     -0.043602
     -4.28895     -3.29524      7.86704        -0.039752     -0.062027     -0.034442
     -3.39136     -0.83430      7.87987         0.207437     -0.228665     -0.114861
     -1.72153      0.10176      9.82820         0.300364     -0.254885     -0.038590
     -1.74956      1.38674      2.46732        -0.027807     -0.025660     -0.026649
     -1.69511      1.11868      7.36699         0.054212     -0.023862      0.012468
     -1.05129      1.90459      4.93379        -0.001325      0.021823      0.026698
     -0.86140      3.57109      6.98136        -0.066890      0.010171      0.010223
     -0.82769     -1.35913      7.84374         0.085556     -0.126480     -0.234399
     -0.60418     -1.07547     11.92154         0.026528     -0.041827      0.239275
     -3.69625      1.35951      9.24098        -0.672612      2.577151      0.627229
      0.69769     -3.47960      7.73768         0.014989     -0.052189     -0.032817
      0.75416      5.65054      6.69504         0.035563      0.026218     -0.047864
      0.78952      1.23171      3.09145        -0.025015     -0.017192      0.024908
      0.86578     -1.81823      9.84913        -0.056974     -0.038864      0.016850
      0.88787      1.55162      6.76288         0.058508     -0.089241     -0.077032
      1.47489     -4.91364      9.84019        -0.028034     -0.007670     -0.000354
      1.82017     -1.10951      7.51638         0.079308      0.018840      0.115420
      1.85688     -0.46143      4.89928        -0.017730     -0.048896     -0.216763
      1.89274     -5.80355      7.36856        -0.006489     -0.014219     -0.083879
      2.01807     -1.25695     12.17454         0.042494      0.044265      0.003796
      2.13883     -0.90013      2.33676         0.044847      0.088096     -0.206409
      3.38725      1.19325      3.42830         0.052474     -0.028786     -0.015042
      3.68830      0.91559      6.66775        -0.100579     -0.022047     -0.075331
      4.52530      3.41846      7.00073         0.027058     -0.033210      0.021487
     -4.68468     -1.75052      8.19327         0.087421     -0.056898     -0.058444
     -1.92184     -0.23813      8.23599         0.257990     -0.264504     -0.115117
     -1.91340     -0.28508     11.39585         0.133438     -0.088930      0.002942
     -0.74447      5.09419      6.41861         0.015518      0.046657     -0.018523
     -0.61993      2.01013      6.50755         0.124317     -0.049876     -0.039763
     -0.58716      2.03905      3.38184         0.007672     -0.091148     -0.011505
      0.66200     -1.91828      8.24336         0.187985     -0.068745      0.016197
      0.70872     -1.91065     11.45197         0.040379     -0.058255      0.024428
      0.87378     -4.98136      8.33866        -0.048544     -0.057197      0.040019
      2.04845      0.29071      3.43893        -0.034471     -0.132582      0.275630
      4.92034      1.90226      6.49879        -0.060654     -0.065956      0.012211
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -318.41153964 eV

  ML energy  without entropy=     -318.41153964  ML energy(sigma->0) =     -318.41153964

      MLFF:  cpu time      0.0098: real time      0.0149
     LOOP+:  cpu time      0.0098: real time      0.0149

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   2.73633562
    curvature along the dimer direction:   -9.6288
    trial alpha (deg):    4.8824


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.85427   -16.12443   -12.56086    -3.65139    -0.99963    -0.73548
  in kB     -23.60575   -32.10903   -25.01280    -7.27111    -1.99060    -1.46457
  external pressure =      -26.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 282351.76 kB
  total pressure  = 282324.85 kB
  Total+kin. 60740.064  324142.575  462091.917  -97515.970  361309.284 -129671.018
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08786      0.30235      6.57203        -0.013787     -0.262556     -0.348294
     -3.27601      2.44601      9.31053        -0.810666     -0.980813     -0.017071
      1.29486     -2.45782      4.68138        -0.176043     -0.467165     -0.009304
      0.36768     -2.32467      5.23039         0.035154      0.318160      0.179337
      1.30850     -2.41304      3.59589         0.100435      0.262221      0.059225
      2.17129     -2.82834      5.20883         0.053995      0.260572      0.148244
     -5.12373     -1.65144      9.75866         0.099441      0.041916     -0.043663
     -4.28894     -3.29524      7.86704        -0.039938     -0.062116     -0.034475
     -3.39134     -0.83430      7.87986         0.206595     -0.228766     -0.114262
     -1.72146      0.10166      9.82818         0.298738     -0.253978     -0.038485
     -1.74956      1.38674      2.46732        -0.028137     -0.025760     -0.026661
     -1.69506      1.11857      7.36691         0.054058     -0.022849      0.013068
     -1.05129      1.90460      4.93379        -0.001099      0.021909      0.026498
     -0.86140      3.57108      6.98135        -0.066923      0.009890      0.010434
     -0.82765     -1.35919      7.84373         0.086392     -0.127906     -0.235370
     -0.60416     -1.07548     11.92156         0.026593     -0.041996      0.239700
     -3.69634      1.35953      9.24102        -0.655913      2.614312      0.629385
      0.69768     -3.47960      7.73770         0.015417     -0.051871     -0.033375
      0.75415      5.65055      6.69503         0.035643      0.025856     -0.047670
      0.78953      1.23173      3.09142        -0.025902     -0.016587      0.025028
      0.86577     -1.81822      9.84912        -0.056766     -0.038801      0.016877
      0.88789      1.55163      6.76289         0.058724     -0.088577     -0.076841
      1.47489     -4.91363      9.84020        -0.028174     -0.007756     -0.000098
      1.82017     -1.10951      7.51637         0.079582      0.018655      0.115839
      1.85686     -0.46155      4.89908        -0.017213     -0.047032     -0.208267
      1.89275     -5.80356      7.36856        -0.006444     -0.013943     -0.083994
      2.01807     -1.25695     12.17455         0.042351      0.044142      0.003625
      2.13883     -0.90012      2.33676         0.045454      0.087180     -0.207848
      3.38724      1.19327      3.42826         0.052966     -0.028532     -0.014833
      3.68829      0.91560      6.66774        -0.099528     -0.021677     -0.075036
      4.52531      3.41846      7.00074         0.026990     -0.033453      0.021406
     -4.68470     -1.75053      8.19328         0.088967     -0.055380     -0.058551
     -1.92176     -0.23825      8.23593         0.254684     -0.260956     -0.112662
     -1.91338     -0.28511     11.39589         0.133169     -0.088031      0.000284
     -0.74447      5.09419      6.41861         0.014620      0.047698     -0.018104
     -0.61989      2.01014      6.50753         0.122266     -0.050748     -0.039048
     -0.58718      2.03906      3.38184         0.008781     -0.091739     -0.011830
      0.66201     -1.91827      8.24336         0.188257     -0.069774      0.016440
      0.70872     -1.91065     11.45196         0.040666     -0.058201      0.024779
      0.87380     -4.98136      8.33867        -0.049307     -0.058105      0.039987
      2.04844      0.29070      3.43892        -0.034156     -0.132015      0.273602
      4.92033      1.90225      6.49879        -0.059945     -0.065428      0.011986
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -318.41127538 eV

  ML energy  without entropy=     -318.41127538  ML energy(sigma->0) =     -318.41127538

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

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   2.76784693
    dimer rotated by (deg.):    1.7271
    curvature along the dimer direction:   -9.6787


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.77983   -15.69591   -12.53928    -3.52810    -0.94860    -0.73991
  in kB     -23.45752   -31.25572   -24.96983    -7.02560    -1.88898    -1.47341
  external pressure =      -26.56 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283897.61 kB
  total pressure  = 283871.05 kB
  Total+kin. 69394.934  322197.428  460020.779  -97305.297  356908.474 -129828.750
  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)
 -----------------------------------------------------------------------------------
      2.08783      0.30178      6.57190        -0.012970     -0.255982     -0.333900
     -3.27884      2.44300      9.31000        -0.681418     -0.621708      0.005374
      1.29719     -2.44951      4.68267        -0.150905     -0.378534      0.004794
      0.36819     -2.32369      5.23069         0.042700      0.316603      0.174669
      1.30861     -2.41244      3.59673         0.097796      0.259190      0.069622
      2.17130     -2.82729      5.20901         0.049410      0.263784      0.144970
     -5.12356     -1.65145      9.75852         0.099696      0.040633     -0.046587
     -4.28899     -3.29541      7.86697        -0.039192     -0.062970     -0.034908
     -3.39083     -0.83503      7.87948         0.207574     -0.226008     -0.113728
     -1.72060      0.10088      9.82806         0.298585     -0.255326     -0.041710
     -1.74963      1.38664      2.46727        -0.028221     -0.027178     -0.026095
     -1.69470      1.11819      7.36672         0.057711     -0.028860      0.010725
     -1.05130      1.90464      4.93382        -0.000742      0.021154      0.024274
     -0.86135      3.57108      6.98130        -0.061920      0.008359      0.006634
     -0.82740     -1.35955      7.84324         0.097165     -0.135317     -0.236334
     -0.60410     -1.07559     11.92202         0.030172     -0.044148      0.237739
     -3.69897      1.36189      9.24204        -0.816276      2.237178      0.605114
      0.69761     -3.47980      7.73787         0.014939     -0.052522     -0.029413
      0.75423      5.65059      6.69495         0.036638      0.025881     -0.047922
      0.78951      1.23149      3.09199        -0.020046     -0.023251      0.031496
      0.86570     -1.81828      9.84914        -0.056369     -0.038613      0.017302
      0.88807      1.55129      6.76232         0.061975     -0.093496     -0.082435
      1.47482     -4.91369      9.84020        -0.028300     -0.008441      0.001402
      1.82032     -1.10959      7.51652         0.082687      0.018673      0.111238
      1.85603     -0.46518      4.89828        -0.025851     -0.083966     -0.206426
      1.89271     -5.80372      7.36857        -0.008797     -0.015227     -0.083326
      2.01814     -1.25689     12.17453         0.043409      0.042550      0.002889
      2.13903     -0.89982      2.33598         0.042598      0.093404     -0.202000
      3.38711      1.19290      3.42899         0.043072     -0.036396     -0.006199
      3.68802      0.91548      6.66724        -0.100932     -0.023567     -0.079587
      4.52532      3.41836      7.00075         0.026607     -0.034534      0.021251
     -4.68453     -1.75063      8.19312         0.083783     -0.061067     -0.058011
     -1.92127     -0.23886      8.23568         0.259699     -0.261894     -0.117365
     -1.91310     -0.28527     11.39584         0.132109     -0.087758      0.006392
     -0.74435      5.09415      6.41844         0.017373      0.039928     -0.018831
     -0.61978      2.01007      6.50747         0.117763     -0.045635     -0.036279
     -0.58729      2.03896      3.38183         0.003704     -0.088753     -0.010129
      0.66229     -1.91853      8.24338         0.179394     -0.072071      0.015375
      0.70879     -1.91074     11.45200         0.038618     -0.055958      0.026859
      0.87375     -4.98152      8.33872        -0.043123     -0.057239      0.035983
      2.04837      0.29020      3.43864        -0.030783     -0.126108      0.246595
      4.92027      1.90218      6.49877        -0.059332     -0.064808      0.010489
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -318.42381012 eV

  ML energy  without entropy=     -318.42381012  ML energy(sigma->0) =     -318.42381012

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

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   2.45711894


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.12592   -12.08339   -12.49650    -2.15315    -0.79186    -0.75570
  in kB     -22.15537   -24.06200   -24.88464    -4.28763    -1.57686    -1.50484
  external pressure =      -23.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283897.61 kB
  total pressure  = 283873.91 kB
  Total+kin. 69396.236  322204.622  460020.865  -97302.559  356908.787 -129828.782
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08758      0.29757      6.56664        -0.011950     -0.204913     -0.275255
     -3.29052      2.43281      9.30975         0.739857      2.847776      0.245835
      1.29656     -2.44936      4.68358        -0.122675     -0.301746      0.027067
      0.36918     -2.31858      5.23338         0.037683      0.279748      0.153915
      1.31008     -2.40843      3.59829         0.078412      0.224416      0.062500
      2.17196     -2.82286      5.21115         0.031512      0.231685      0.132171
     -5.12206     -1.65088      9.75781         0.102864      0.037682     -0.068666
     -4.28959     -3.29640      7.86646        -0.035757     -0.067122     -0.037758
     -3.38740     -0.83904      7.87734         0.198409     -0.169737     -0.086091
     -1.71529      0.09641      9.82740         0.252498     -0.231201     -0.071515
     -1.75003      1.38625      2.46691        -0.029579     -0.035511     -0.020501
     -1.69354      1.11737      7.36662         0.062371     -0.054832      0.016797
     -1.05143      1.90498      4.93411         0.003485      0.015722      0.002233
     -0.86226      3.57127      6.98143        -0.032228     -0.007910     -0.018969
     -0.82588     -1.36162      7.83970         0.199207     -0.209819     -0.246674
     -0.60361     -1.07630     11.92567         0.064046     -0.063642      0.220822
     -3.71249      1.39531      9.25142        -2.230496     -1.169231      0.393308
      0.69777     -3.48073      7.73756         0.021056     -0.048350     -0.019879
      0.75477      5.65096      6.69422         0.044524      0.024533     -0.048861
      0.78932      1.23099      3.09271         0.025424     -0.059500      0.046566
      0.86483     -1.81885      9.84943        -0.053710     -0.036952      0.022013
      0.88914      1.54975      6.76091         0.089665     -0.116743     -0.093917
      1.47447     -4.91379      9.84020        -0.027263     -0.010890      0.017511
      1.82152     -1.10933      7.51826         0.111055      0.026435      0.076374
      1.85505     -0.46910      4.89511        -0.038823     -0.135243     -0.091987
      1.89267     -5.80401      7.36745        -0.028462     -0.012774     -0.093382
      2.01876     -1.25621     12.17459         0.050845      0.029388     -0.003259
      2.13981     -0.89808      2.33258         0.011518      0.131035     -0.126506
      3.38752      1.19212      3.42924        -0.026499     -0.077734      0.009700
      3.68636      0.91509      6.66586        -0.097093     -0.030691     -0.086994
      4.52569      3.41785      7.00105         0.026018     -0.042638      0.020942
     -4.68335     -1.75157      8.19216         0.049653     -0.096626     -0.048772
     -1.91726     -0.24302      8.23387         0.262231     -0.219194     -0.130151
     -1.91099     -0.28663     11.39601         0.114482     -0.075635      0.040210
     -0.74412      5.09479      6.41810         0.026967     -0.011551     -0.010737
     -0.61790      2.00938      6.50686         0.069146     -0.007144     -0.005408
     -0.58714      2.03761      3.38160        -0.022244     -0.070999      0.000712
      0.66494     -1.91960      8.24360         0.104760     -0.090374      0.008658
      0.70938     -1.91159     11.45234         0.023457     -0.035711      0.048031
      0.87299     -4.98243      8.33929         0.003737     -0.051624      0.000074
      2.04781      0.28799      3.44210         0.003519     -0.044641      0.040409
      4.91934      1.90121      6.49896        -0.051624     -0.057745     -0.000567
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -318.48038886 eV

  ML energy  without entropy=     -318.48038886  ML energy(sigma->0) =     -318.48038886

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

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   2.95256695


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.12809   -12.10538   -12.49902    -2.14035    -0.81698    -0.75589
  in kB     -22.15968   -24.10579   -24.88966    -4.26215    -1.62687    -1.50522
  external pressure =      -23.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283897.61 kB
  total pressure  = 283873.89 kB
  Total+kin. 69396.232  322204.578  460020.860  -97302.533  356908.737 -129828.782
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08756      0.29761      6.56603        -0.012003     -0.204112     -0.279418
     -3.28888      2.43433      9.31011         0.745624      2.850706      0.253204
      1.29419     -2.45765      4.68241        -0.145491     -0.379173      0.016140
      0.36870     -2.31894      5.23344         0.034494      0.275205      0.153193
      1.31015     -2.40855      3.59752         0.078798      0.222422      0.056787
      2.17214     -2.82338      5.21128         0.030711      0.225474      0.131762
     -5.12207     -1.65081      9.75787         0.102761      0.038375     -0.068101
     -4.28962     -3.29634      7.86648        -0.036026     -0.066606     -0.037588
     -3.38755     -0.83876      7.87749         0.197131     -0.167689     -0.084889
     -1.71561      0.09675      9.82745         0.250702     -0.229589     -0.071072
     -1.75000      1.38631      2.46692        -0.029458     -0.034946     -0.020445
     -1.69380      1.11773      7.36685         0.061244     -0.052919      0.017389
     -1.05144      1.90497      4.93412         0.003399      0.015792      0.002237
     -0.86241      3.57129      6.98149        -0.033606     -0.007999     -0.018467
     -0.82598     -1.36145      7.83980         0.199122     -0.209702     -0.246201
     -0.60363     -1.07626     11.92561         0.064196     -0.063558      0.220648
     -3.71130      1.39667      9.25141        -2.214245     -1.136436      0.393590
      0.69786     -3.48063      7.73734         0.021930     -0.047357     -0.021820
      0.75476      5.65095      6.69423         0.044407      0.024557     -0.048790
      0.78931      1.23116      3.09224         0.025197     -0.057171      0.041636
      0.86481     -1.81886      9.84944        -0.053949     -0.036992      0.022124
      0.88906      1.54992      6.76132         0.089322     -0.114883     -0.089734
      1.47450     -4.91375      9.84019        -0.026915     -0.010405      0.017635
      1.82150     -1.10923      7.51832         0.110964      0.027439      0.076764
      1.85578     -0.46583      4.89568        -0.032126     -0.106195     -0.085939
      1.89270     -5.80388      7.36732        -0.028041     -0.011664     -0.094506
      2.01876     -1.25619     12.17461         0.050709      0.029590     -0.003118
      2.13970     -0.89819      2.33297         0.010755      0.129792     -0.123481
      3.38770      1.19239      3.42856        -0.024695     -0.074634      0.002758
      3.68646      0.91516      6.66622        -0.096054     -0.029883     -0.083521
      4.52572      3.41789      7.00107         0.026381     -0.042312      0.021118
     -4.68337     -1.75157      8.19221         0.049654     -0.096478     -0.048340
     -1.91736     -0.24279      8.23395         0.261747     -0.217995     -0.129723
     -1.91105     -0.28660     11.39605         0.114254     -0.075759      0.040524
     -0.74422      5.09490      6.41824         0.025782     -0.010134     -0.009267
     -0.61782      2.00938      6.50687         0.069990     -0.007299     -0.005574
     -0.58701      2.03756      3.38158        -0.020733     -0.071642      0.000421
      0.66495     -1.91947      8.24360         0.105218     -0.089421      0.008776
      0.70938     -1.91159     11.45234         0.023605     -0.035748      0.048067
      0.87294     -4.98238      8.33929         0.003265     -0.051325      0.000319
      2.04782      0.28824      3.44277         0.003821     -0.041390      0.045071
      4.91930      1.90118      6.49900        -0.051840     -0.057935     -0.000170
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -318.48367065 eV

  ML energy  without entropy=     -318.48367065  ML energy(sigma->0) =     -318.48367065

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

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   2.95746398
    curvature along the dimer direction:   -9.2853
    trial alpha (deg):    8.0326


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.08347   -11.92811   -12.49938    -2.07305    -0.80176    -0.75524
  in kB     -22.07084   -23.75278   -24.89038    -4.12812    -1.59657    -1.50393
  external pressure =      -23.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 286409.06 kB
  total pressure  = 286385.49 kB
  Total+kin. 59760.389  331304.969  468091.101  -98150.182  367226.800 -131844.309
  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)
 -----------------------------------------------------------------------------------
      2.08757      0.29763      6.56612        -0.011978     -0.204046     -0.280327
     -3.28939      2.43373      9.31032         0.819323      3.026579      0.264166
      1.29417     -2.45759      4.68242        -0.143119     -0.374273      0.016222
      0.36877     -2.31900      5.23337         0.030827      0.275405      0.155179
      1.31014     -2.40860      3.59760         0.078087      0.221684      0.054330
      2.17201     -2.82345      5.21120         0.032845      0.224031      0.133365
     -5.12207     -1.65081      9.75787         0.102826      0.038616     -0.068424
     -4.28962     -3.29634      7.86648        -0.035908     -0.066125     -0.037568
     -3.38754     -0.83879      7.87748         0.198092     -0.166451     -0.084812
     -1.71554      0.09667      9.82745         0.250044     -0.229077     -0.071835
     -1.75001      1.38631      2.46692        -0.028798     -0.034997     -0.020069
     -1.69373      1.11765      7.36677         0.060816     -0.054233      0.017887
     -1.05144      1.90498      4.93411         0.003651      0.015744      0.001565
     -0.86241      3.57127      6.98149        -0.033370     -0.006999     -0.018995
     -0.82594     -1.36153      7.83978         0.197058     -0.208582     -0.246068
     -0.60361     -1.07628     11.92563         0.063666     -0.063239      0.220539
     -3.71104      1.39771      9.25143        -2.288899     -1.309354      0.383844
      0.69786     -3.48063      7.73735         0.022158     -0.048642     -0.021767
      0.75476      5.65096      6.69423         0.044418      0.024756     -0.048825
      0.78930      1.23120      3.09221         0.026558     -0.058212      0.041499
      0.86481     -1.81885      9.84944        -0.053817     -0.036995      0.022424
      0.88908      1.54993      6.76133         0.089085     -0.114644     -0.089933
      1.47450     -4.91374      9.84020        -0.026998     -0.010521      0.017087
      1.82150     -1.10922      7.51831         0.110816      0.026815      0.077336
      1.85577     -0.46593      4.89571        -0.032206     -0.106276     -0.089888
      1.89271     -5.80389      7.36733        -0.028543     -0.011826     -0.095498
      2.01875     -1.25619     12.17461         0.051548      0.029677     -0.002723
      2.13971     -0.89820      2.33293         0.009593      0.131280     -0.122159
      3.38771      1.19242      3.42853        -0.025505     -0.075188      0.002793
      3.68646      0.91517      6.66622        -0.095943     -0.029881     -0.083580
      4.52573      3.41789      7.00107         0.026406     -0.042035      0.021081
     -4.68336     -1.75156      8.19221         0.047645     -0.098703     -0.048470
     -1.91734     -0.24284      8.23393         0.264930     -0.219976     -0.131511
     -1.91103     -0.28662     11.39604         0.114882     -0.075946      0.042171
     -0.74423      5.09492      6.41825         0.026586     -0.012974     -0.009307
     -0.61781      2.00937      6.50685         0.070791     -0.006856     -0.005463
     -0.58699      2.03755      3.38157        -0.022343     -0.071076      0.000720
      0.66497     -1.91948      8.24361         0.105902     -0.089489      0.008392
      0.70939     -1.91159     11.45235         0.023422     -0.036175      0.047862
      0.87294     -4.98239      8.33930         0.004439     -0.050143     -0.000045
      2.04783      0.28829      3.44268         0.003139     -0.043684      0.048739
      4.91931      1.90119      6.49900        -0.052124     -0.057968      0.000068
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -318.47970759 eV

  ML energy  without entropy=     -318.47970759  ML energy(sigma->0) =     -318.47970759

      MLFF:  cpu time      0.0112: real time      0.0115
     LOOP+:  cpu time      0.0112: real time      0.0115

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   3.14662561
    dimer rotated by (deg.):    0.8298
    curvature along the dimer direction:   -9.3241


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.22076   -12.46088   -12.52363    -2.28637    -0.82301    -0.76068
  in kB     -22.34422   -24.81370   -24.93865    -4.55292    -1.63888    -1.51476
  external pressure =      -24.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284064.09 kB
  total pressure  = 284040.06 kB
  Total+kin. 68354.363  322788.807  460977.006  -97503.864  357841.310 -130185.492
  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)
 -----------------------------------------------------------------------------------
      2.08756      0.29712      6.56610        -0.011930     -0.202146     -0.271964
     -3.29031      2.43557      9.31001         0.590401      2.460034      0.221830
      1.29652     -2.44924      4.68372        -0.122879     -0.306953      0.025851
      0.36930     -2.31798      5.23369         0.037098      0.281503      0.153841
      1.31024     -2.40797      3.59848         0.079074      0.226605      0.061050
      2.17202     -2.82235      5.21140         0.032384      0.232623      0.132211
     -5.12187     -1.65081      9.75769         0.103356      0.036573     -0.067338
     -4.28966     -3.29652      7.86639        -0.035740     -0.069966     -0.038272
     -3.38700     -0.83944      7.87712         0.196227     -0.163804     -0.081163
     -1.71472      0.09590      9.82728         0.244175     -0.225471     -0.073740
     -1.75008      1.38619      2.46686        -0.029552     -0.036405     -0.019764
     -1.69339      1.11725      7.36662         0.057408     -0.054038      0.022980
     -1.05144      1.90502      4.93413         0.003453      0.015295      0.002121
     -0.86234      3.57127      6.98141        -0.031505     -0.009747     -0.018530
     -0.82557     -1.36197      7.83924         0.203864     -0.213187     -0.247744
     -0.60351     -1.07641     11.92611         0.065111     -0.064018      0.219441
     -3.71582      1.39547      9.25233        -2.065272     -0.812287      0.408396
      0.69779     -3.48084      7.73753         0.022214     -0.049522     -0.020486
      0.75485      5.65100      6.69413         0.044072      0.023316     -0.048605
      0.78934      1.23088      3.09282         0.024784     -0.059178      0.047316
      0.86473     -1.81892      9.84947        -0.053504     -0.037082      0.022857
      0.88930      1.54953      6.76071         0.088081     -0.116139     -0.094865
      1.47442     -4.91381      9.84022        -0.027112     -0.011171      0.017013
      1.82171     -1.10929      7.51843         0.112123      0.024809      0.075964
      1.85491     -0.46964      4.89481        -0.036666     -0.127975     -0.084651
      1.89264     -5.80405      7.36730        -0.028741     -0.012381     -0.092461
      2.01885     -1.25614     12.17459         0.050605      0.027707     -0.004271
      2.13987     -0.89784      2.33224         0.010797      0.130105     -0.124438
      3.38750      1.19197      3.42930        -0.026385     -0.077299      0.010902
      3.68616      0.91503      6.66567        -0.094964     -0.030334     -0.087476
      4.52574      3.41777      7.00109         0.025895     -0.043050      0.020980
     -4.68323     -1.75173      8.19206         0.052795     -0.091082     -0.048024
     -1.91676     -0.24349      8.23362         0.250560     -0.208029     -0.124156
     -1.91075     -0.28679     11.39606         0.111320     -0.074162      0.035923
     -0.74408      5.09480      6.41807         0.028558     -0.009555     -0.014134
     -0.61773      2.00934      6.50682         0.068054     -0.007706     -0.004439
     -0.58717      2.03747      3.38159        -0.022270     -0.069704      0.000039
      0.66519     -1.91977      8.24362         0.102821     -0.088469      0.008710
      0.70944     -1.91167     11.45242         0.024001     -0.034408      0.049422
      0.87296     -4.98254      8.33931         0.004843     -0.053152     -0.000796
      2.04778      0.28781      3.44228         0.004282     -0.042646      0.031357
      4.91924      1.90110      6.49896        -0.051837     -0.057504     -0.000886
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -318.49770293 eV

  ML energy  without entropy=     -318.49770293  ML energy(sigma->0) =     -318.49770293

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

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   2.53959656


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.31976   -16.21246   -12.89041    -3.63934    -1.09500    -0.78496
  in kB     -24.53269   -32.28434   -25.66904    -7.24712    -2.18051    -1.56311
  external pressure =      -27.50 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284064.09 kB
  total pressure  = 284036.60 kB
  Total+kin. 68352.174  322781.337  460976.275  -97506.558  357840.768 -130185.540
  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)
 -----------------------------------------------------------------------------------
      2.08730      0.29256      6.56056        -0.011902     -0.173876     -0.238175
     -3.28810      2.46391      9.31262        -0.889897     -1.220785      0.027666
      1.29612     -2.44796      4.68518        -0.123882     -0.352079      0.014720
      0.37052     -2.31189      5.23682         0.033396      0.297026      0.150622
      1.31188     -2.40323      3.60043         0.085241      0.249615      0.048830
      2.17262     -2.81708      5.21396         0.036429      0.241888      0.130523
     -5.11989     -1.65012      9.75649         0.109661      0.027467     -0.054172
     -4.29037     -3.29785      7.86568        -0.035217     -0.098965     -0.043731
     -3.38285     -0.84362      7.87495         0.173469     -0.098165     -0.027321
     -1.70890      0.09073      9.82606         0.148811     -0.159456     -0.098935
     -1.75065      1.38553      2.46643        -0.029170     -0.045564     -0.012255
     -1.69192      1.11598      7.36665         0.004641     -0.045837      0.088984
     -1.05146      1.90538      4.93429         0.003171      0.011184      0.000705
     -0.86308      3.57125      6.98121        -0.027273     -0.029173     -0.010924
     -0.82237     -1.36561      7.83447         0.250824     -0.247374     -0.258511
     -0.60249     -1.07754     11.93060         0.075821     -0.067515      0.204819
     -3.74997      1.39702      9.26168        -0.394902      2.523304      0.515140
      0.69807     -3.48194      7.73726         0.034373     -0.062001     -0.030673
      0.75566      5.65148      6.69318         0.039369      0.011623     -0.046814
      0.78955      1.22982      3.09401         0.018232     -0.055993      0.054852
      0.86366     -1.81963      9.84986        -0.051676     -0.038245      0.031251
      0.89094      1.54728      6.75865         0.071917     -0.109892     -0.104370
      1.47390     -4.91402      9.84043        -0.025574     -0.014066      0.011638
      1.82364     -1.10891      7.52018         0.122725      0.007947      0.071385
      1.85354     -0.47509      4.89181        -0.015357     -0.056845     -0.010656
     -2.08231      1.07947     12.26696        -0.032437     -0.007180     -0.086239
      2.01977     -1.25546     12.17456         0.048421      0.010660     -0.014356
      2.14045     -0.89535      2.32882         0.002836      0.119010     -0.102097
      3.38728      1.19049      3.42993        -0.024931     -0.072662      0.022844
      3.68412      0.91443      6.66374        -0.073072     -0.026597     -0.092248
      4.52622      3.41699      7.00148         0.024628     -0.047114      0.021377
     -4.68204     -1.75335      8.19097         0.085852     -0.030977     -0.039150
     -1.91158     -0.24830      8.23111         0.125102     -0.088495     -0.059732
     -1.90830     -0.28838     11.39660         0.076420     -0.056127     -0.011292
     -0.74358      5.09491      6.41770         0.045116      0.011944     -0.050084
     -0.61601      2.00892      6.50645         0.054492     -0.014129      0.007375
     -0.58744      2.03599      3.38149        -0.022684     -0.056451     -0.006632
      0.66775     -1.92146      8.24384         0.083257     -0.069033      0.009522
      0.71001     -1.91251     11.45316         0.029731     -0.021162      0.063643
      0.87266     -4.98364      8.33959         0.015785     -0.068687     -0.012175
      2.04754      0.28603      3.44408         0.012329     -0.022156     -0.061215
      4.91818      1.89995      6.49902        -0.054075     -0.055065     -0.004139
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -318.58377717 eV

  ML energy  without entropy=     -318.58377717  ML energy(sigma->0) =     -318.58377717

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

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   2.60545146


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.32300   -16.22675   -12.89559    -3.62479    -1.12140    -0.78627
  in kB     -24.53915   -32.31279   -25.67936    -7.21814    -2.23307    -1.56572
  external pressure =      -27.51 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284064.09 kB
  total pressure  = 284036.58 kB
  Total+kin. 68352.168  322781.308  460976.265  -97506.529  357840.716 -130185.543
  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)
 -----------------------------------------------------------------------------------
      2.08728      0.29260      6.55995        -0.011902     -0.172945     -0.242268
     -3.28651      2.46537      9.31299        -0.878007     -1.198059      0.035646
      1.29375     -2.45624      4.68401        -0.148231     -0.434543      0.003304
      0.37005     -2.31226      5.23688         0.030715      0.292948      0.149653
      1.31194     -2.40335      3.59968         0.085842      0.248592      0.043404
      2.17279     -2.81760      5.21409         0.035204      0.236222      0.129868
     -5.11990     -1.65005      9.75654         0.109610      0.028359     -0.053650
     -4.29040     -3.29779      7.86570        -0.035473     -0.098376     -0.043561
     -3.38299     -0.84334      7.87510         0.172374     -0.095656     -0.026026
     -1.70921      0.09106      9.82611         0.146832     -0.157547     -0.098748
     -1.75062      1.38559      2.46645        -0.028989     -0.045004     -0.012162
     -1.69217      1.11633      7.36687         0.003030     -0.044090      0.090052
     -1.05146      1.90537      4.93430         0.003066      0.011246      0.000706
     -0.86323      3.57127      6.98127        -0.028685     -0.029151     -0.010424
     -0.82247     -1.36545      7.83457         0.250465     -0.247104     -0.258019
     -0.60251     -1.07751     11.93053         0.075906     -0.067384      0.204634
     -3.74876      1.39848      9.26167        -0.383030      2.539581      0.515624
      0.69816     -3.48184      7.73705         0.035243     -0.061085     -0.032564
      0.75565      5.65148      6.69319         0.039244      0.011732     -0.046829
      0.78954      1.22999      3.09354         0.018121     -0.053771      0.049886
      0.86364     -1.81964      9.84987        -0.051915     -0.038284      0.031397
      0.89087      1.54745      6.75906         0.071525     -0.108033     -0.100201
      1.47393     -4.91397      9.84042        -0.025209     -0.013568      0.011692
      1.82362     -1.10880      7.52023         0.122602      0.008878      0.071686
      1.85426     -0.47183      4.89239        -0.008742     -0.028098     -0.004796
     -2.08228      1.07960     12.26683        -0.032125     -0.006107     -0.087569
      2.01976     -1.25544     12.17458         0.048403      0.010924     -0.014139
      2.14034     -0.89546      2.32921         0.001839      0.117599     -0.098708
      3.38746      1.19077      3.42925        -0.023174     -0.069582      0.015847
      3.68422      0.91450      6.66410        -0.072109     -0.025830     -0.088815
      4.52625      3.41703      7.00150         0.024995     -0.046756      0.021555
     -4.68206     -1.75335      8.19102         0.085674     -0.030987     -0.038718
     -1.91168     -0.24807      8.23120         0.125182     -0.087866     -0.059651
     -1.90836     -0.28836     11.39664         0.076203     -0.056282     -0.010788
     -0.74368      5.09502      6.41783         0.044082      0.013082     -0.048681
     -0.61594      2.00892      6.50646         0.055475     -0.014226      0.007191
     -0.58731      2.03593      3.38147        -0.021306     -0.057048     -0.006893
      0.66776     -1.92132      8.24384         0.083795     -0.068031      0.009705
      0.71001     -1.91252     11.45316         0.029861     -0.021234      0.063652
      0.87261     -4.98359      8.33959         0.015392     -0.068272     -0.012008
      2.04755      0.28630      3.44474         0.012555     -0.018963     -0.056555
      4.91814      1.89992      6.49907        -0.054339     -0.055281     -0.003727
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -318.58652343 eV

  ML energy  without entropy=     -318.58652343  ML energy(sigma->0) =     -318.58652343

      MLFF:  cpu time      0.0099: real time      0.0178
     LOOP+:  cpu time      0.0099: real time      0.0178

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   2.61955138
    curvature along the dimer direction:   -9.8573
    trial alpha (deg):    3.7327


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.31827   -16.24496   -12.89957    -3.63576    -1.12018    -0.78682
  in kB     -24.52972   -32.34905   -25.68729    -7.24000    -2.23064    -1.56683
  external pressure =      -27.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 281888.19 kB
  total pressure  = 281860.66 kB
  Total+kin. 58982.480  320101.145  466498.369  -97709.228  361944.274 -131653.168
  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)
 -----------------------------------------------------------------------------------
      2.08729      0.29263      6.56005        -0.012203     -0.173814     -0.244674
     -3.28670      2.46579      9.31321        -0.884845     -1.220943      0.033633
      1.29370     -2.45627      4.68401        -0.147216     -0.433450      0.001541
      0.37015     -2.31228      5.23680         0.025974      0.294468      0.152718
      1.31194     -2.40334      3.59978         0.085704      0.249057      0.039975
      2.17264     -2.81763      5.21399         0.038926      0.235053      0.132440
     -5.11990     -1.65004      9.75654         0.109661      0.028317     -0.053605
     -4.29040     -3.29779      7.86570        -0.035502     -0.098687     -0.043562
     -3.38298     -0.84335      7.87509         0.172160     -0.095351     -0.025666
     -1.70915      0.09099      9.82609         0.145770     -0.156870     -0.098851
     -1.75063      1.38559      2.46645        -0.028703     -0.045049     -0.011993
     -1.69213      1.11625      7.36681         0.002622     -0.043657      0.090580
     -1.05147      1.90538      4.93430         0.003236      0.011246      0.000308
     -0.86323      3.57126      6.98127        -0.028843     -0.029057     -0.010331
     -0.82243     -1.36551      7.83455         0.250605     -0.247635     -0.258293
     -0.60250     -1.07752     11.93056         0.075873     -0.067413      0.204718
     -3.74877      1.39858      9.26170        -0.374152      2.558075      0.516603
      0.69816     -3.48184      7.73706         0.035471     -0.061630     -0.032907
      0.75565      5.65148      6.69318         0.039105      0.011640     -0.046738
      0.78954      1.23002      3.09352         0.018422     -0.053962      0.049680
      0.86364     -1.81964      9.84988        -0.051800     -0.038300      0.031538
      0.89088      1.54746      6.75906         0.071355     -0.107640     -0.100208
      1.47393     -4.91397      9.84043        -0.025287     -0.013631      0.011410
      1.82362     -1.10881      7.52022         0.122554      0.008360      0.072567
      1.85423     -0.47201      4.89239        -0.007690     -0.023987     -0.007810
     -2.08228      1.07959     12.26683        -0.032345     -0.005926     -0.087664
      2.01977     -1.25544     12.17459         0.048463      0.010889     -0.014174
      2.14035     -0.89547      2.32918         0.001286      0.118225     -0.098650
      3.38746      1.19079      3.42924        -0.023378     -0.069675      0.015838
      3.68421      0.91450      6.66409        -0.071599     -0.025558     -0.088720
      4.52625      3.41702      7.00150         0.024999     -0.046665      0.021521
     -4.68206     -1.75335      8.19102         0.086006     -0.030560     -0.038686
     -1.91162     -0.24815      8.23116         0.123887     -0.086218     -0.058680
     -1.90834     -0.28838     11.39664         0.076172     -0.056051     -0.011676
     -0.74368      5.09502      6.41784         0.044773      0.012451     -0.049384
     -0.61592      2.00892      6.50645         0.055311     -0.014724      0.007574
     -0.58730      2.03593      3.38147        -0.021979     -0.056552     -0.006813
      0.66778     -1.92134      8.24385         0.083975     -0.067785      0.009462
      0.71002     -1.91252     11.45316         0.029887     -0.021187      0.063875
      0.87262     -4.98359      8.33960         0.015966     -0.068290     -0.012035
      2.04756      0.28633      3.44464         0.011928     -0.022130     -0.051224
      4.91815      1.89992      6.49907        -0.054552     -0.055382     -0.003636
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -318.58649468 eV

  ML energy  without entropy=     -318.58649468  ML energy(sigma->0) =     -318.58649468

      MLFF:  cpu time      0.0125: real time      0.0139
     LOOP+:  cpu time      0.0125: real time      0.0139

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   2.63640199
    dimer rotated by (deg.):    2.0627
    curvature along the dimer direction:   -9.9038


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.24459   -15.83501   -12.89122    -3.48098    -1.06889    -0.77514
  in kB     -24.38299   -31.53272   -25.67066    -6.93177    -2.12851    -1.54355
  external pressure =      -27.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 282833.95 kB
  total pressure  = 282806.76 kB
  Total+kin. 62679.530  321442.021  464298.727  -97544.312  360387.894 -130843.459
  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)
 -----------------------------------------------------------------------------------
      2.08728      0.29217      6.56009        -0.011044     -0.171256     -0.233566
     -3.28946      2.46273      9.31269        -0.742664     -0.872708      0.048410
      1.29608     -2.44789      4.68531        -0.121744     -0.339729      0.016330
      0.37063     -2.31126      5.23713         0.033125      0.292294      0.148308
      1.31204     -2.40272      3.60061         0.082978      0.244789      0.049244
      2.17269     -2.81654      5.21422         0.035904      0.237153      0.129875
     -5.11967     -1.65006      9.75637         0.109322      0.026930     -0.053902
     -4.29044     -3.29804      7.86560        -0.034622     -0.094205     -0.043900
     -3.38247     -0.84389      7.87484         0.169367     -0.096258     -0.026024
     -1.70850      0.09033      9.82587         0.147042     -0.159052     -0.094660
     -1.75071      1.38545      2.46640        -0.029048     -0.046214     -0.011743
     -1.69186      1.11586      7.36677         0.008050     -0.043290      0.084827
     -1.05145      1.90540      4.93430         0.002887      0.010876      0.002092
     -0.86313      3.57120      6.98118        -0.024557     -0.026350     -0.013285
     -0.82190     -1.36608      7.83395         0.238402     -0.237993     -0.256671
     -0.60235     -1.07767     11.93103         0.071318     -0.064124      0.202003
     -3.75155      1.40072      9.26269        -0.544036      2.185444      0.496528
      0.69812     -3.48206      7.73723         0.035470     -0.064195     -0.029230
      0.75574      5.65151      6.69308         0.039386      0.010905     -0.046600
      0.78959      1.22969      3.09415         0.014666     -0.053756      0.054337
      0.86356     -1.81971      9.84992        -0.051581     -0.038220      0.032541
      0.89109      1.54705      6.75841         0.067787     -0.108040     -0.104700
      1.47385     -4.91405      9.84045        -0.025187     -0.014688      0.009921
      1.82387     -1.10889      7.52033         0.121993      0.005173      0.072051
      1.85343     -0.47553      4.89167        -0.015562     -0.058347     -0.014334
     -2.08237      1.07944     12.26680        -0.032267     -0.009032     -0.088652
      2.01987     -1.25543     12.17454         0.051131      0.009843     -0.013471
      2.14048     -0.89510      2.32855         0.005095      0.112965     -0.105295
      3.38723      1.19032      3.43003        -0.020327     -0.070220      0.022860
      3.68395      0.91437      6.66353        -0.071239     -0.026380     -0.092317
      4.52627      3.41689      7.00152         0.024706     -0.046182      0.021554
     -4.68188     -1.75344      8.19088         0.083087     -0.036599     -0.041542
     -1.91125     -0.24857      8.23095         0.137865     -0.099805     -0.065116
     -1.90812     -0.28851     11.39659         0.080094     -0.057337     -0.008501
     -0.74350      5.09492      6.41760         0.042010      0.008917     -0.045917
     -0.61589      2.00889      6.50645         0.054474     -0.016369      0.007988
     -0.58749      2.03587      3.38148        -0.022147     -0.058878     -0.006841
      0.66794     -1.92161      8.24386         0.088065     -0.069293      0.008489
      0.71007     -1.91257     11.45328         0.030163     -0.023396      0.061771
      0.87268     -4.98377      8.33958         0.014203     -0.066495     -0.011275
      2.04755      0.28594      3.44399         0.011235     -0.021917     -0.057527
      4.91807      1.89983      6.49902        -0.053801     -0.054961     -0.004063
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -318.59810076 eV

  ML energy  without entropy=     -318.59810076  ML energy(sigma->0) =     -318.59810076

      MLFF:  cpu time      0.0132: real time      0.0183
     LOOP+:  cpu time      0.0132: real time      0.0182

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   2.30622645


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.61318   -12.59648   -12.99571    -1.97194    -0.87317    -0.67160
  in kB     -23.12566   -25.08373   -25.87872    -3.92677    -1.73878    -1.33737
  external pressure =      -24.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 282833.95 kB
  total pressure  = 282809.26 kB
  Total+kin. 62680.787  321448.470  464298.518  -97541.307  360388.284 -130843.253
  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)
 -----------------------------------------------------------------------------------
      2.08708      0.28902      6.55627        -0.004012     -0.149790     -0.195419
     -3.30069      2.45305      9.31333         0.703812      2.338407      0.220669
      1.29579     -2.44737      4.68645        -0.102295     -0.234979      0.030339
      0.37154     -2.30609      5.23965         0.033207      0.253040      0.127556
      1.31341     -2.39857      3.60201         0.064466      0.205166      0.054960
      2.17322     -2.81213      5.21634         0.027339      0.197520      0.121961
     -5.11790     -1.64961      9.75541         0.107627      0.024479     -0.051911
     -4.29101     -3.29957      7.86490        -0.029575     -0.055522     -0.045525
     -3.37937     -0.84615      7.87395         0.134807     -0.073949     -0.010757
     -1.70526      0.08709      9.82437         0.121623     -0.146271     -0.062505
     -1.75121      1.38471      2.46615        -0.027966     -0.051582     -0.007511
     -1.69135      1.11485      7.36776         0.027391     -0.019817      0.060139
     -1.05141      1.90562      4.93434         0.000816      0.008482      0.013032
     -0.86355      3.57083      6.98097        -0.004156     -0.003856     -0.030705
     -0.81809     -1.36997      7.82970         0.136027     -0.160419     -0.241417
     -0.60120     -1.07876     11.93454         0.034521     -0.036381      0.178799
     -3.76450      1.43112      9.27104        -1.969080     -0.980094      0.335241
      0.69856     -3.48312      7.73691         0.044473     -0.083207     -0.021117
      0.75640      5.65176      6.69229         0.039251      0.005027     -0.045242
      0.78986      1.22867      3.09534        -0.014965     -0.035443      0.050404
      0.86271     -1.82033      9.85038        -0.050817     -0.038021      0.043014
      0.89237      1.54511      6.75645         0.034204     -0.092828     -0.107516
      1.47340     -4.91429      9.84064        -0.021937     -0.019785     -0.004193
      1.82581     -1.10876      7.52156         0.115818     -0.017536      0.077269
      1.85255     -0.47916      4.89057        -0.017926     -0.072540     -0.044914
     -2.08286      1.07920     12.26547        -0.031888     -0.022807     -0.111103
      2.02066     -1.25516     12.17435         0.073358      0.003230     -0.006024
      2.14071     -0.89303      2.32634         0.023368      0.062420     -0.131119
      3.38678      1.18895      3.43082         0.017648     -0.050038      0.022942
      3.68255      0.91387      6.66179        -0.056183     -0.024589     -0.092883
      4.52665      3.41612      7.00186         0.025361     -0.038384      0.023012
     -4.68055     -1.75418      8.19014         0.062705     -0.078866     -0.060158
     -1.90855     -0.25080      8.22964         0.230965     -0.181887     -0.102735
     -1.90663     -0.28955     11.39655         0.107167     -0.063955      0.009351
     -0.74278      5.09503      6.41683         0.016797     -0.015102     -0.012626
     -0.61489      2.00863      6.50646         0.052257     -0.035092      0.014852
     -0.58790      2.03489      3.38139        -0.017776     -0.078847     -0.008485
      0.66950     -1.92289      8.24402         0.127619     -0.071751     -0.000127
      0.71056     -1.91301     11.45422         0.033867     -0.041580      0.046485
      0.87283     -4.98488      8.33948         0.001235     -0.048354     -0.004950
      2.04764      0.28512      3.44330         0.002433     -0.020365     -0.027665
      4.91720      1.89892      6.49896        -0.051586     -0.054133     -0.003418
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -318.64719549 eV

  ML energy  without entropy=     -318.64719549  ML energy(sigma->0) =     -318.64719549

      MLFF:  cpu time      0.0111: real time      0.0133
     LOOP+:  cpu time      0.0111: real time      0.0133

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   2.45197787


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.61306   -12.61718   -13.00272    -1.96425    -0.89704    -0.67254
  in kB     -23.12542   -25.12495   -25.89268    -3.91147    -1.78630    -1.33924
  external pressure =      -24.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 282833.95 kB
  total pressure  = 282809.24 kB
  Total+kin. 62680.787  321448.429  464298.505  -97541.291  360388.236 -130843.254
  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)
 -----------------------------------------------------------------------------------
      2.08707      0.28908      6.55572        -0.004166     -0.149334     -0.200712
     -3.29920      2.45474      9.31383         0.709334      2.345257      0.229466
      1.29340     -2.45568      4.68529        -0.125717     -0.314128      0.018531
      0.37112     -2.30647      5.23967         0.029278      0.249419      0.127463
      1.31347     -2.39869      3.60131         0.064953      0.204014      0.049103
      2.17330     -2.81267      5.21641         0.027305      0.191391      0.122117
     -5.11790     -1.64954      9.75547         0.107527      0.025115     -0.051341
     -4.29104     -3.29951      7.86492        -0.029856     -0.055123     -0.045354
     -3.37950     -0.84588      7.87410         0.133673     -0.071763     -0.009543
     -1.70554      0.08738      9.82442         0.119668     -0.144373     -0.062189
     -1.75118      1.38477      2.46617        -0.027626     -0.051042     -0.007326
     -1.69158      1.11516      7.36795         0.026025     -0.017921      0.061075
     -1.05142      1.90562      4.93435         0.000799      0.008540      0.012821
     -0.86370      3.57085      6.98103        -0.005636     -0.003853     -0.030181
     -0.81817     -1.36985      7.82979         0.135753     -0.160434     -0.241039
     -0.60121     -1.07873     11.93449         0.034588     -0.036265      0.178668
     -3.76329      1.43263      9.27104        -1.951951     -0.950122      0.334555
      0.69865     -3.48302      7.73670         0.045453     -0.082656     -0.023187
      0.75640      5.65176      6.69230         0.039099      0.005022     -0.045157
      0.78985      1.22886      3.09487        -0.014945     -0.033273      0.045287
      0.86269     -1.82034      9.85039        -0.050986     -0.038077      0.043251
      0.89230      1.54529      6.75687         0.033704     -0.090747     -0.103330
      1.47343     -4.91424      9.84064        -0.021601     -0.019308     -0.004300
      1.82579     -1.10866      7.52160         0.115675     -0.016875      0.078001
      1.85326     -0.47599      4.89115        -0.010957     -0.042393     -0.041409
     -2.08283      1.07933     12.26533        -0.031607     -0.021661     -0.112351
      2.02066     -1.25514     12.17437         0.073327      0.003426     -0.005861
      2.14060     -0.89315      2.32672         0.022195      0.061656     -0.127847
      3.38696      1.18924      3.43014         0.019331     -0.046976      0.015958
      3.68265      0.91394      6.66214        -0.054972     -0.023685     -0.089399
      4.52669      3.41616      7.00188         0.025735     -0.037967      0.023174
     -4.68057     -1.75417      8.19019         0.062668     -0.078779     -0.059733
     -1.90862     -0.25062      8.22970         0.230427     -0.180523     -0.102221
     -1.90667     -0.28954     11.39659         0.107031     -0.064136      0.009567
     -0.74288      5.09514      6.41697         0.016079     -0.014274     -0.011550
     -0.61481      2.00863      6.50646         0.053331     -0.035425      0.014768
     -0.58777      2.03483      3.38137        -0.016736     -0.079188     -0.008694
      0.66953     -1.92277      8.24402         0.128280     -0.070590     -0.000175
      0.71056     -1.91301     11.45422         0.034011     -0.041624      0.046615
      0.87279     -4.98483      8.33949         0.001128     -0.047989     -0.004719
      2.04765      0.28540      3.44391         0.002365     -0.018912     -0.019832
      4.91716      1.89890      6.49900        -0.051987     -0.054424     -0.002968
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -318.65015309 eV

  ML energy  without entropy=     -318.65015309  ML energy(sigma->0) =     -318.65015309

      MLFF:  cpu time      0.0100: real time      0.0187
     LOOP+:  cpu time      0.0100: real time      0.0187

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   2.46090179
    curvature along the dimer direction:   -9.5797
    trial alpha (deg):    6.3941


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.58292   -12.47639   -12.99439    -1.89739    -0.89518    -0.67150
  in kB     -23.06540   -24.84459   -25.87611    -3.77833    -1.78260    -1.33717
  external pressure =      -24.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 286285.10 kB
  total pressure  = 286260.51 kB
  Total+kin. 57424.218  333229.591  468127.718  -93957.367  365123.037 -130622.932
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08707      0.28907      6.55572        -0.003995     -0.149189     -0.200575
     -3.29966      2.45425      9.31403         0.775963      2.489484      0.236176
      1.29339     -2.45560      4.68526        -0.124733     -0.312222      0.022249
      0.37112     -2.30647      5.23966         0.029151      0.249383      0.127294
      1.31346     -2.39869      3.60136         0.064425      0.203329      0.046583
      2.17326     -2.81272      5.21639         0.026730      0.191265      0.121854
     -5.11790     -1.64954      9.75547         0.107563      0.025226     -0.052048
     -4.29104     -3.29952      7.86491        -0.029862     -0.053926     -0.045428
     -3.37949     -0.84590      7.87409         0.133970     -0.071110     -0.009496
     -1.70550      0.08733      9.82441         0.119446     -0.144133     -0.062366
     -1.75118      1.38477      2.46617        -0.028304     -0.051100     -0.007733
     -1.69154      1.11510      7.36790         0.026027     -0.018366      0.061068
     -1.05142      1.90562      4.93433         0.000766      0.008528      0.013603
     -0.86370      3.57084      6.98103        -0.005246     -0.004032     -0.030600
     -0.81815     -1.36991      7.82977         0.134178     -0.159116     -0.240733
     -0.60120     -1.07874     11.93451         0.034392     -0.036135      0.178582
     -3.76302      1.43342      9.27101        -2.019042     -1.091521      0.328407
      0.69865     -3.48304      7.73670         0.045679     -0.082052     -0.023163
      0.75639      5.65176      6.69230         0.039672      0.005172     -0.045287
      0.78986      1.22888      3.09484        -0.014318     -0.034104      0.046190
      0.86269     -1.82034      9.85040        -0.050923     -0.038035      0.043025
      0.89231      1.54531      6.75687         0.034810     -0.091570     -0.103584
      1.47343     -4.91424      9.84063        -0.021391     -0.019357     -0.003541
      1.82579     -1.10868      7.52162         0.116723     -0.015699      0.076658
      1.85326     -0.47602      4.89104        -0.011832     -0.045824     -0.035251
     -2.08283      1.07932     12.26533        -0.031486     -0.022239     -0.113492
      2.02066     -1.25514     12.17437         0.073837      0.003532     -0.005577
      2.14059     -0.89313      2.32670         0.022808      0.060985     -0.127733
      3.38695      1.18926      3.43012         0.018588     -0.047875      0.016477
      3.68266      0.91395      6.66214        -0.056295     -0.024606     -0.089505
      4.52669      3.41616      7.00188         0.025741     -0.038121      0.023207
     -4.68056     -1.75417      8.19018         0.061517     -0.080481     -0.059903
     -1.90861     -0.25064      8.22970         0.233058     -0.182641     -0.103698
     -1.90666     -0.28955     11.39658         0.107062     -0.063947      0.011018
     -0.74287      5.09513      6.41696         0.014645     -0.014205     -0.009824
     -0.61480      2.00861      6.50646         0.052597     -0.034610      0.014499
     -0.58778      2.03484      3.38137        -0.015470     -0.080176     -0.008985
      0.66955     -1.92277      8.24402         0.127421     -0.072294      0.000500
      0.71057     -1.91301     11.45422         0.033885     -0.041821      0.046276
      0.87280     -4.98484      8.33950         0.000186     -0.048020     -0.005102
      2.04764      0.28534      3.44401         0.003046     -0.014477     -0.026926
      4.91716      1.89890      6.49900        -0.050991     -0.053900     -0.003116
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -318.64734172 eV

  ML energy  without entropy=     -318.64734172  ML energy(sigma->0) =     -318.64734172

      MLFF:  cpu time      0.0103: real time      0.0132
     LOOP+:  cpu time      0.0103: real time      0.0132

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   2.61828696
    dimer rotated by (deg.):    0.6378
    curvature along the dimer direction:   -9.6040


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.72028   -12.98151   -13.03040    -2.12237    -0.89244    -0.66985
  in kB     -23.33892   -25.85045   -25.94781    -4.22633    -1.77714    -1.33389
  external pressure =      -25.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283116.65 kB
  total pressure  = 283091.61 kB
  Total+kin. 62138.115  322360.249  464776.462  -97348.559  360778.282 -130991.169
  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)
 -----------------------------------------------------------------------------------
      2.08707      0.28864      6.55583        -0.003792     -0.148654     -0.193141
     -3.30039      2.45567      9.31364         0.531637      1.944192      0.202095
      1.29578     -2.44716      4.68662        -0.101988     -0.237667      0.028828
      0.37166     -2.30544      5.23996         0.032686      0.253673      0.127285
      1.31356     -2.39806      3.60221         0.064949      0.206537      0.054661
      2.17328     -2.81160      5.21662         0.028058      0.198113      0.121915
     -5.11765     -1.64956      9.75529         0.107656      0.023428     -0.050902
     -4.29108     -3.29973      7.86480        -0.029290     -0.056782     -0.045951
     -3.37901     -0.84639      7.87388         0.132035     -0.070535     -0.007569
     -1.70490      0.08670      9.82420         0.115969     -0.142082     -0.061774
     -1.75127      1.38460      2.46613        -0.028422     -0.052133     -0.007394
     -1.69127      1.11476      7.36788         0.024893     -0.016914      0.062980
     -1.05141      1.90564      4.93436         0.000519      0.008095      0.013872
     -0.86357      3.57081      6.98092        -0.004080     -0.004737     -0.029550
     -0.81770     -1.37040      7.82914         0.133570     -0.157682     -0.240489
     -0.60109     -1.07887     11.93498         0.034426     -0.035685      0.176689
     -3.76799      1.43127      9.27194        -1.782798     -0.613522      0.345894
      0.69864     -3.48329      7.73687         0.045434     -0.081768     -0.021669
      0.75649      5.65178      6.69219         0.038875      0.004047     -0.044898
      0.78986      1.22856      3.09551        -0.016287     -0.034262      0.049510
      0.86259     -1.82041      9.85046        -0.050887     -0.038066      0.041867
      0.89249      1.54487      6.75617         0.032411     -0.091802     -0.107134
      1.47335     -4.91433      9.84064        -0.021549     -0.020119     -0.004789
      1.82607     -1.10879      7.52173         0.116472     -0.018701      0.077525
      1.85243     -0.47964      4.89041        -0.015303     -0.063410     -0.047574
     -2.08293      1.07915     12.26525        -0.031391     -0.022627     -0.110026
      2.02081     -1.25515     12.17433         0.072624      0.002178     -0.007107
      2.14076     -0.89283      2.32602         0.023294      0.059865     -0.131712
      3.38676      1.18879      3.43094         0.019364     -0.048486      0.022880
      3.68239      0.91381      6.66154        -0.055271     -0.024743     -0.092571
      4.52671      3.41602      7.00191         0.025229     -0.038247      0.023185
     -4.68039     -1.75432      8.19001         0.066016     -0.074378     -0.058821
     -1.90808     -0.25118      8.22943         0.223417     -0.177312     -0.098538
     -1.90640     -0.28970     11.39656         0.104367     -0.063636      0.005485
     -0.74271      5.09501      6.41676         0.018717     -0.013082     -0.015720
     -0.61477      2.00857      6.50648         0.051063     -0.036387      0.013767
     -0.58796      2.03473      3.38138        -0.018280     -0.077464     -0.008322
      0.66976     -1.92307      8.24402         0.128011     -0.071217      0.000866
      0.71063     -1.91309     11.45433         0.034347     -0.041281      0.047157
      0.87285     -4.98501      8.33947         0.001536     -0.050151     -0.004430
      2.04764      0.28504      3.44319         0.001789     -0.023065     -0.022645
      4.91708      1.89880      6.49895        -0.050026     -0.053531     -0.003735
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -318.66164544 eV

  ML energy  without entropy=     -318.66164544  ML energy(sigma->0) =     -318.66164544

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

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   2.02567561


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.67061   -16.00807   -13.36999    -3.32892    -1.02006    -0.63862
  in kB     -25.23135   -31.87733   -26.62405    -6.62898    -2.03127    -1.27170
  external pressure =      -27.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283116.65 kB
  total pressure  = 283088.74 kB
  Total+kin. 62136.222  322354.222  464775.785  -97350.961  360778.028 -130991.107
  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)
 -----------------------------------------------------------------------------------
      2.08695      0.28558      6.55228        -0.002149     -0.139487     -0.174671
     -3.29800      2.47696      9.31613        -0.820878     -1.041943      0.081381
      1.29570     -2.44546      4.68803        -0.098572     -0.253627      0.017557
      0.37262     -2.30020      5.24247         0.030142      0.257414      0.123406
      1.31484     -2.39392      3.60377         0.068504      0.217890      0.054094
      2.17377     -2.80723      5.21886         0.030467      0.202357      0.119873
     -5.11568     -1.64913      9.75427         0.108651      0.016361     -0.042942
     -4.29165     -3.30104      7.86398        -0.026744     -0.066901     -0.049526
     -3.37611     -0.84832      7.87331         0.109446     -0.040252      0.020080
     -1.70201      0.08353      9.82284         0.064706     -0.104184     -0.057179
     -1.75181      1.38368      2.46593        -0.032050     -0.056617     -0.006474
     -1.69064      1.11396      7.36889         0.004059      0.006678      0.087177
     -1.05138      1.90583      4.93452        -0.001869      0.005115      0.020500
     -0.86372      3.57060      6.98045        -0.005553     -0.012344     -0.018145
     -0.81450     -1.37392      7.82457         0.112983     -0.135100     -0.232829
     -0.60020     -1.07976     11.93851         0.033609     -0.029886      0.159371
     -3.79623      1.43247      9.27926        -0.299835      2.131291      0.405955
      0.69927     -3.48472      7.73660         0.053428     -0.070399     -0.028673
      0.75722      5.65194      6.69134         0.035683     -0.003449     -0.042606
      0.78981      1.22763      3.09682        -0.027076     -0.024772      0.042282
      0.86167     -1.82110      9.85114        -0.051632     -0.038317      0.032394
      0.89345      1.54292      6.75393         0.017788     -0.083409     -0.103862
      1.47289     -4.91468      9.84068        -0.018386     -0.022835     -0.009786
      1.82821     -1.10898      7.52309         0.121531     -0.028303      0.079308
      1.85150     -0.48357      4.88915         0.005526      0.008733     -0.069617
     -2.08352      1.07873     12.26350        -0.027858     -0.020345     -0.103210
      2.02197     -1.25501     12.17417         0.066900     -0.006131     -0.015628
      2.14117     -0.89119      2.32342         0.022340      0.038082     -0.135915
      3.38668      1.18750      3.43187         0.033457     -0.035800      0.022151
      3.68112      0.91329      6.65958        -0.047811     -0.025949     -0.089990
      4.52714      3.41525      7.00230         0.024163     -0.037039      0.024591
     -4.67911     -1.75552      8.18900         0.093290     -0.035869     -0.047143
     -1.90430     -0.25426      8.22768         0.159204     -0.137889     -0.063013
     -1.90453     -0.29086     11.39662         0.079992     -0.059102     -0.027963
     -0.74217      5.09483      6.41623         0.034491      0.004200     -0.041684
     -0.61380      2.00807      6.50665         0.039951     -0.047208      0.006114
     -0.58840      2.03345      3.38125        -0.022420     -0.066256     -0.006853
      0.67185     -1.92448      8.24409         0.131359     -0.066995      0.009072
      0.71121     -1.91374     11.45525         0.038324     -0.038872      0.052603
      0.87295     -4.98605      8.33937         0.003696     -0.064729     -0.001995
      2.04770      0.28433      3.44228        -0.003432     -0.045459      0.018080
      4.91615      1.89782      6.49886        -0.037422     -0.048651     -0.006284
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -318.71769207 eV

  ML energy  without entropy=     -318.71769207  ML energy(sigma->0) =     -318.71769207

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   2.19022895


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.67176   -16.02438   -13.37908    -3.31855    -1.04599    -0.64050
  in kB     -25.23363   -31.90980   -26.64215    -6.60831    -2.08291    -1.27545
  external pressure =      -27.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283116.65 kB
  total pressure  = 283088.73 kB
  Total+kin. 62136.220  322354.190  464775.767  -97350.941  360777.976 -130991.111
  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)
 -----------------------------------------------------------------------------------
      2.08693      0.28564      6.55173        -0.002239     -0.138849     -0.179802
     -3.29657      2.47860      9.31665        -0.809651     -1.019719      0.089876
      1.29330     -2.45376      4.68686        -0.123280     -0.336938      0.005699
      0.37220     -2.30059      5.24248         0.026870      0.254116      0.122961
      1.31490     -2.39404      3.60307         0.069147      0.217401      0.048362
      2.17385     -2.80777      5.21893         0.029909      0.196758      0.119722
     -5.11569     -1.64906      9.75432         0.108592      0.017145     -0.042450
     -4.29167     -3.30098      7.86400        -0.027021     -0.066370     -0.049360
     -3.37624     -0.84805      7.87345         0.108399     -0.037764      0.021353
     -1.70229      0.08382      9.82288         0.062644     -0.102090     -0.056994
     -1.75178      1.38374      2.46594        -0.031778     -0.056083     -0.006328
     -1.69087      1.11426      7.36907         0.002331      0.008510      0.088447
     -1.05139      1.90583      4.93453        -0.001921      0.005166      0.020413
     -0.86387      3.57061      6.98051        -0.007036     -0.012337     -0.017624
     -0.81458     -1.37381      7.82466         0.112515     -0.134967     -0.232422
     -0.60021     -1.07973     11.93846         0.033645     -0.029745      0.159229
     -3.79499      1.43406      9.27927        -0.287001      2.148650      0.406168
      0.69936     -3.48463      7.73639         0.054410     -0.069752     -0.030699
      0.75721      5.65194      6.69135         0.035584     -0.003387     -0.042598
      0.78980      1.22782      3.09634        -0.027017     -0.022684      0.037211
      0.86165     -1.82111      9.85115        -0.051807     -0.038367      0.032607
      0.89338      1.54309      6.75434         0.017357     -0.081395     -0.099657
      1.47293     -4.91464      9.84068        -0.018013     -0.022344     -0.009834
      1.82819     -1.10888      7.52314         0.121467     -0.027576      0.079817
      1.85222     -0.48041      4.88972         0.012350      0.038463     -0.066158
     -2.08349      1.07885     12.26337        -0.027624     -0.019268     -0.104655
      2.02197     -1.25499     12.17419         0.066958     -0.005860     -0.015399
      2.14106     -0.89130      2.32380         0.021126      0.037064     -0.132398
      3.38686      1.18779      3.43119         0.035129     -0.032780      0.015155
      3.68122      0.91336      6.65993        -0.046746     -0.025148     -0.086501
      4.52717      3.41529      7.00232         0.024539     -0.036632      0.024760
     -4.67914     -1.75552      8.18905         0.093166     -0.035889     -0.046727
     -1.90437     -0.25408      8.22774         0.159124     -0.137028     -0.062793
     -1.90458     -0.29085     11.39666         0.079810     -0.059255     -0.027597
     -0.74227      5.09494      6.41636         0.033680      0.005036     -0.040487
     -0.61372      2.00806      6.50665         0.040995     -0.047450      0.005982
     -0.58827      2.03339      3.38123        -0.021231     -0.066708     -0.007083
      0.67187     -1.92436      8.24409         0.131946     -0.065942      0.009177
      0.71122     -1.91374     11.45525         0.038459     -0.038933      0.052696
      0.87290     -4.98600      8.33938         0.003462     -0.064366     -0.001856
      2.04772      0.28460      3.44290        -0.003512     -0.043779      0.025645
      4.91611      1.89779      6.49890        -0.037739     -0.048904     -0.005858
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -318.72013017 eV

  ML energy  without entropy=     -318.72013017  ML energy(sigma->0) =     -318.72013017

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

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   2.20545679
    curvature along the dimer direction:  -10.0372
    trial alpha (deg):    2.5921


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.67505   -16.03451   -13.37508    -3.32241    -1.05042    -0.64116
  in kB     -25.24019   -31.92998   -26.63417    -6.61601    -2.09174    -1.27677
  external pressure =      -27.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 282669.07 kB
  total pressure  = 282641.14 kB
  Total+kin. 56898.552  324720.804  466304.057  -95571.459  361572.897 -131347.257
  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)
 -----------------------------------------------------------------------------------
      2.08694      0.28564      6.55175        -0.002385     -0.139517     -0.181035
     -3.29673      2.47888      9.31681        -0.813540     -1.032318      0.088719
      1.29327     -2.45375      4.68686        -0.122907     -0.337348      0.005897
      0.37225     -2.30056      5.24245         0.024942      0.255018      0.124219
      1.31490     -2.39401      3.60314         0.069033      0.217634      0.045981
      2.17378     -2.80778      5.21888         0.031216      0.196547      0.120689
     -5.11569     -1.64906      9.75432         0.108643      0.017059     -0.042595
     -4.29167     -3.30098      7.86399        -0.027085     -0.066217     -0.049417
     -3.37623     -0.84806      7.87344         0.108167     -0.037632      0.021563
     -1.70225      0.08378      9.82287         0.062106     -0.101743     -0.057018
     -1.75178      1.38374      2.46595        -0.032103     -0.056105     -0.006478
     -1.69084      1.11420      7.36904         0.002339      0.009006      0.088490
     -1.05139      1.90583      4.93452        -0.001949      0.005161      0.020718
     -0.86387      3.57061      6.98051        -0.007041     -0.012712     -0.017552
     -0.81457     -1.37386      7.82463         0.112551     -0.135009     -0.232484
     -0.60021     -1.07974     11.93848         0.033714     -0.029799      0.159244
     -3.79497      1.43413      9.27928        -0.281882      2.158947      0.406700
      0.69937     -3.48464      7.73640         0.054609     -0.069325     -0.030916
      0.75721      5.65194      6.69135         0.035729     -0.003500     -0.042626
      0.78981      1.22783      3.09633        -0.026865     -0.022978      0.037763
      0.86165     -1.82111      9.85115        -0.051754     -0.038347      0.032499
      0.89339      1.54311      6.75434         0.017821     -0.081730     -0.099795
      1.47293     -4.91464      9.84068        -0.017921     -0.022366     -0.009562
      1.82819     -1.10889      7.52314         0.121891     -0.027074      0.079388
      1.85220     -0.48051      4.88961         0.012489      0.038866     -0.060751
     -2.08349      1.07884     12.26336        -0.027514     -0.019301     -0.104867
      2.02197     -1.25498     12.17419         0.066907     -0.005877     -0.015466
      2.14105     -0.89129      2.32379         0.021584      0.036503     -0.132714
      3.38685      1.18780      3.43118         0.034755     -0.033242      0.015514
      3.68122      0.91336      6.65993        -0.047120     -0.025430     -0.086547
      4.52718      3.41529      7.00232         0.024532     -0.036747      0.024768
     -4.67913     -1.75552      8.18904         0.093410     -0.035698     -0.046703
     -1.90434     -0.25413      8.22772         0.158593     -0.136487     -0.062313
     -1.90457     -0.29087     11.39666         0.079598     -0.059063     -0.027912
     -0.74226      5.09492      6.41635         0.033004      0.005900     -0.039969
     -0.61371      2.00805      6.50664         0.040354     -0.047488      0.006068
     -0.58828      2.03340      3.38123        -0.020337     -0.067183     -0.007331
      0.67189     -1.92437      8.24410         0.131524     -0.066529      0.009417
      0.71122     -1.91375     11.45526         0.038496     -0.038828      0.052755
      0.87291     -4.98601      8.33938         0.002817     -0.064887     -0.001883
      2.04771      0.28455      3.44296        -0.003025     -0.041411      0.021489
      4.91611      1.89779      6.49890        -0.037398     -0.048754     -0.005950
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -318.72018421 eV

  ML energy  without entropy=     -318.72018421  ML energy(sigma->0) =     -318.72018421

      MLFF:  cpu time      0.0098: real time      0.0169
     LOOP+:  cpu time      0.0098: real time      0.0169

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   2.21493034
    dimer rotated by (deg.):    1.7642
    curvature along the dimer direction:  -10.0652


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.58789   -15.65466   -13.37567    -3.15848    -1.00767    -0.63117
  in kB     -25.06663   -31.17358   -26.63536    -6.28958    -2.00661    -1.25687
  external pressure =      -27.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 282795.34 kB
  total pressure  = 282767.72 kB
  Total+kin. 58334.228  324045.182  465923.743  -96118.985  361448.418 -131159.791
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08694      0.28522      6.55187        -0.001885     -0.136755     -0.170450
     -3.29942      2.47587      9.31632        -0.660871     -0.699872      0.097006
      1.29569     -2.44527      4.68819        -0.095731     -0.242737      0.019639
      0.37274     -2.29953      5.24278         0.029989      0.253097      0.121137
      1.31501     -2.39338      3.60397         0.066405      0.212946      0.054292
      2.17384     -2.80667      5.21915         0.029277      0.198227      0.118688
     -5.11542     -1.64909      9.75415         0.108027      0.015733     -0.044319
     -4.29171     -3.30121      7.86386        -0.026067     -0.065303     -0.049685
     -3.37580     -0.84848      7.87331         0.107278     -0.038024      0.020593
     -1.70177      0.08320      9.82268         0.063932     -0.103861     -0.055914
     -1.75189      1.38354      2.46591        -0.032188     -0.056947     -0.006169
     -1.69059      1.11392      7.36907         0.005613      0.006601      0.085700
     -1.05138      1.90585      4.93457        -0.002274      0.004682      0.019362
     -0.86373      3.57057      6.98040        -0.002864     -0.011949     -0.020194
     -0.81418     -1.37430      7.82399         0.113336     -0.133939     -0.230873
     -0.60011     -1.07985     11.93893         0.034208     -0.029653      0.156452
     -3.79794      1.43609      9.28025        -0.458023      1.795613      0.390377
      0.69939     -3.48491      7.73656         0.053896     -0.069029     -0.027482
      0.75731      5.65194      6.69124         0.036235     -0.004027     -0.042192
      0.78976      1.22754      3.09698        -0.025325     -0.026061      0.041720
      0.86154     -1.82119      9.85122        -0.051776     -0.038155      0.031771
      0.89352      1.54269      6.75363         0.018348     -0.084147     -0.103378
      1.47284     -4.91474      9.84067        -0.017567     -0.023103     -0.009197
      1.82850     -1.10904      7.52328         0.122387     -0.028170      0.077770
      1.85143     -0.48392      4.88895         0.004824      0.005478     -0.069237
     -2.08359      1.07867     12.26326        -0.028446     -0.020508     -0.103887
      2.02214     -1.25501     12.17414         0.067408     -0.006821     -0.015998
      2.14123     -0.89105      2.32306         0.021398      0.038630     -0.133178
      3.38672      1.18737      3.43199         0.030849     -0.037149      0.021931
      3.68098      0.91321      6.65932        -0.047319     -0.026296     -0.089728
      4.52720      3.41515      7.00236         0.024155     -0.037022      0.024702
     -4.67890     -1.75563      8.18888         0.090534     -0.040087     -0.046818
     -1.90388     -0.25463      8.22750         0.162004     -0.138652     -0.064884
     -1.90432     -0.29101     11.39657         0.079747     -0.059417     -0.025160
     -0.74208      5.09482      6.41612         0.034346      0.000012     -0.039507
     -0.61370      2.00797      6.50667         0.037143     -0.045468      0.006795
     -0.58847      2.03329      3.38124        -0.023883     -0.065609     -0.005566
      0.67215     -1.92466      8.24411         0.128492     -0.068375      0.008308
      0.71130     -1.91383     11.45538         0.037240     -0.038500      0.052435
      0.87296     -4.98620      8.33936         0.005671     -0.063871     -0.002894
      2.04770      0.28420      3.44223        -0.002415     -0.043293      0.014963
      4.91605      1.89770      6.49884        -0.036107     -0.048217     -0.006932
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -318.72952978 eV

  ML energy  without entropy=     -318.72952978  ML energy(sigma->0) =     -318.72952978

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

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   1.89378043


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.97466   -13.05193   -13.48397    -1.79101    -0.93296    -0.56435
  in kB     -23.84548   -25.99068   -26.85101    -3.56649    -1.85783    -1.12381
  external pressure =      -25.56 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 282795.34 kB
  total pressure  = 282769.78 kB
  Total+kin. 58335.450  324050.365  465923.527  -96116.262  361448.566 -131159.658
  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)
 -----------------------------------------------------------------------------------
      2.08689      0.28260      6.54898        -0.000005     -0.117262     -0.140046
     -3.30955      2.46808      9.31772         0.659493      1.979682      0.207173
      1.29563     -2.44387      4.68938        -0.074128     -0.162644      0.035069
      0.37357     -2.29469      5.24501         0.030520      0.222417      0.103827
      1.31618     -2.38947      3.60539         0.051557      0.177889      0.057240
      2.17434     -2.80267      5.22124         0.017876      0.168253      0.108432
     -5.11351     -1.64880      9.75330         0.104378      0.012868     -0.054330
     -4.29219     -3.30243      7.86301        -0.021144     -0.054261     -0.050958
     -3.37356     -0.84965      7.87333         0.091260     -0.017819      0.027344
     -1.70003      0.08089      9.82157         0.051094     -0.095603     -0.048855
     -1.75245      1.38256      2.46577        -0.033118     -0.059334     -0.003982
     -1.69026      1.11365      7.37035         0.011663      0.007282      0.080806
     -1.05139      1.90597      4.93487        -0.005001      0.001666      0.010901
     -0.86377      3.57035      6.98002         0.015028     -0.009548     -0.033457
     -0.81185     -1.37700      7.81979         0.115360     -0.124810     -0.216517
     -0.59944     -1.08048     11.94191         0.038561     -0.028067      0.135590
     -3.81021      1.46199      9.28733        -1.741498     -0.865411      0.277136
      0.70018     -3.48622      7.73623         0.057215     -0.059787     -0.021438
      0.75797      5.65194      6.69047         0.039921     -0.008065     -0.039616
      0.78942      1.22687      3.09811        -0.012958     -0.035382      0.037889
      0.86065     -1.82186      9.85180        -0.052843     -0.037002      0.027168
      0.89404      1.54102      6.75151         0.022565     -0.089465     -0.099995
      1.47247     -4.91514      9.84056        -0.011644     -0.025005     -0.004950
      1.83061     -1.10949      7.52462         0.128328     -0.027152      0.066606
      1.85089     -0.48643      4.88749        -0.000644     -0.019033     -0.066792
     -2.08411      1.07824     12.26156        -0.033232     -0.020781     -0.110247
      2.02329     -1.25506     12.17389         0.071075     -0.011532     -0.018400
      2.14168     -0.89006      2.32047         0.014516      0.042092     -0.113307
      3.38703      1.18642      3.43287         0.012253     -0.046769      0.020309
      3.67998      0.91271      6.65749        -0.043801     -0.028771     -0.087857
      4.52760      3.41445      7.00276         0.024111     -0.036814      0.025501
     -4.67738     -1.75641      8.18799         0.072480     -0.067115     -0.043624
     -1.90082     -0.25728      8.22621         0.174602     -0.137451     -0.074076
     -1.90279     -0.29207     11.39623         0.075744     -0.059317     -0.008694
     -0.74146      5.09477      6.41539         0.033610     -0.028946     -0.024835
     -0.61298      2.00725      6.50679         0.015458     -0.033235      0.013032
     -0.58893      2.03214      3.38113        -0.034360     -0.060923      0.003676
      0.67435     -1.92595      8.24423         0.107967     -0.078564      0.002590
      0.71194     -1.91449     11.45629         0.029653     -0.035706      0.051312
      0.87305     -4.98732      8.33930         0.019712     -0.057612     -0.010287
      2.04767      0.28333      3.44187         0.005111     -0.027845     -0.007793
      4.91534      1.89683      6.49872        -0.026734     -0.045118     -0.011543
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -318.76535169 eV

  ML energy  without entropy=     -318.76535169  ML energy(sigma->0) =     -318.76535169

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

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   2.09690086


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.97718   -13.07029   -13.49001    -1.78347    -0.95999    -0.56583
  in kB     -23.85051   -26.02724   -26.86304    -3.55147    -1.91166    -1.12676
  external pressure =      -25.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 282795.34 kB
  total pressure  = 282769.76 kB
  Total+kin. 58335.444  324050.329  465923.515  -96116.247  361448.513 -131159.661
  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)
 -----------------------------------------------------------------------------------
      2.08687      0.28266      6.54844        -0.000190     -0.117142     -0.146054
     -3.30822      2.46991      9.31835         0.666162      1.992558      0.216952
      1.29321     -2.45217      4.68821        -0.098173     -0.243577      0.024020
      0.37319     -2.29506      5.24501         0.026998      0.219428      0.103604
      1.31624     -2.38957      3.60474         0.052093      0.177237      0.050997
      2.17437     -2.80322      5.22128         0.017588      0.162562      0.108493
     -5.11352     -1.64873      9.75336         0.104290      0.013385     -0.053912
     -4.29222     -3.30237      7.86302        -0.021472     -0.053640     -0.050833
     -3.37369     -0.84939      7.87347         0.090119     -0.015608      0.028561
     -1.70028      0.08116      9.82161         0.049119     -0.093529     -0.048556
     -1.75242      1.38261      2.46578        -0.033069     -0.058811     -0.003938
     -1.69047      1.11391      7.37051         0.010295      0.009408      0.081814
     -1.05140      1.90597      4.93487        -0.005074      0.001708      0.011030
     -0.86391      3.57036      6.98007         0.013554     -0.009850     -0.032908
     -0.81192     -1.37692      7.81986         0.114892     -0.124674     -0.216122
     -0.59945     -1.08045     11.94187         0.038644     -0.027962      0.135463
     -3.80896      1.46362      9.28734        -1.725073     -0.840383      0.275703
      0.70027     -3.48614      7.73602         0.058320     -0.058920     -0.023640
      0.75796      5.65194      6.69047         0.039967     -0.008142     -0.039582
      0.78941      1.22707      3.09762        -0.012863     -0.033420      0.033142
      0.86064     -1.82187      9.85182        -0.052978     -0.037046      0.027316
      0.89398      1.54120      6.75193         0.022478     -0.087672     -0.095876
      1.47251     -4.91510      9.84055        -0.011193     -0.024514     -0.004819
      1.83060     -1.10940      7.52467         0.128561     -0.026079      0.066796
      1.85159     -0.48334      4.88799         0.006043      0.010098     -0.060040
     -2.08408      1.07836     12.26142        -0.032843     -0.019740     -0.111743
      2.02329     -1.25504     12.17391         0.071040     -0.011334     -0.018261
      2.14156     -0.89017      2.32084         0.013736      0.040882     -0.110224
      3.38720      1.18672      3.43218         0.013724     -0.044014      0.013576
      3.68008      0.91278      6.65784        -0.043011     -0.028175     -0.084391
      4.52764      3.41449      7.00278         0.024485     -0.036476      0.025679
     -4.67740     -1.75641      8.18803         0.072504     -0.067100     -0.043213
     -1.90087     -0.25713      8.22626         0.174191     -0.136298     -0.073582
     -1.90282     -0.29207     11.39627         0.075488     -0.059451     -0.008397
     -0.74155      5.09487      6.41552         0.032280     -0.027486     -0.023240
     -0.61289      2.00724      6.50679         0.016196     -0.033480      0.012853
     -0.58880      2.03208      3.38111        -0.032544     -0.061714      0.003292
      0.67438     -1.92583      8.24424         0.108307     -0.077903      0.002791
      0.71195     -1.91450     11.45629         0.029816     -0.035693      0.051444
      0.87301     -4.98727      8.33931         0.019041     -0.057610     -0.010091
      2.04767      0.28356      3.44253         0.005387     -0.024537     -0.002916
      4.91530      1.89681      6.49876        -0.026832     -0.045283     -0.011189
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -318.76777831 eV

  ML energy  without entropy=     -318.76777831  ML energy(sigma->0) =     -318.76777831

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

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   2.11213808
    curvature along the dimer direction:   -9.7683
    trial alpha (deg):    4.0849


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.95228   -12.98708   -13.49579    -1.74488    -0.94986    -0.56453
  in kB     -23.80092   -25.86154   -26.87455    -3.47463    -1.89148    -1.12416
  external pressure =      -25.51 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284283.33 kB
  total pressure  = 284257.81 kB
  Total+kin. 57119.010  326032.898  469621.534  -93719.923  364091.564 -131630.184
  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)
 -----------------------------------------------------------------------------------
      2.08687      0.28264      6.54840        -0.000078     -0.116349     -0.144884
     -3.30854      2.46965      9.31854         0.710101      2.079326      0.219955
      1.29320     -2.45214      4.68823        -0.097239     -0.241300      0.023447
      0.37320     -2.29503      5.24500         0.026085      0.219328      0.104120
      1.31624     -2.38955      3.60475         0.051618      0.176502      0.051549
      2.17434     -2.80323      5.22126         0.017793      0.161912      0.108864
     -5.11352     -1.64874      9.75335         0.104309      0.013602     -0.053505
     -4.29222     -3.30237      7.86302        -0.021257     -0.054248     -0.050847
     -3.37368     -0.84940      7.87346         0.090523     -0.015037      0.028595
     -1.70026      0.08113      9.82161         0.048902     -0.093390     -0.048615
     -1.75243      1.38261      2.46578        -0.031893     -0.058784     -0.003311
     -1.69044      1.11389      7.37048         0.009674      0.008381      0.082485
     -1.05140      1.90597      4.93487        -0.004823      0.001641      0.009591
     -0.86392      3.57034      6.98007         0.013629     -0.008285     -0.033266
     -0.81191     -1.37695      7.81984         0.114027     -0.124188     -0.215873
     -0.59944     -1.08046     11.94188         0.038363     -0.027775      0.135373
     -3.80875      1.46408      9.28726        -1.769023     -0.925892      0.272786
      0.70028     -3.48613      7.73601         0.058221     -0.060507     -0.023449
      0.75796      5.65194      6.69047         0.039419     -0.008146     -0.039571
      0.78942      1.22707      3.09762        -0.012832     -0.033394      0.032637
      0.86064     -1.82186      9.85182        -0.052998     -0.037123      0.027565
      0.89400      1.54120      6.75193         0.021540     -0.087264     -0.096178
      1.47251     -4.91510      9.84056        -0.011386     -0.024614     -0.005823
      1.83062     -1.10939      7.52466         0.127275     -0.027492      0.068068
      1.85158     -0.48340      4.88808         0.006304      0.011190     -0.066938
     -2.08408      1.07835     12.26142        -0.033538     -0.019421     -0.111711
      2.02329     -1.25504     12.17391         0.071538     -0.011252     -0.017983
      2.14158     -0.89018      2.32081         0.012519      0.042307     -0.109007
      3.38719      1.18671      3.43218         0.014344     -0.043554      0.013426
      3.68007      0.91278      6.65784        -0.041973     -0.027476     -0.084640
      4.52764      3.41449      7.00278         0.024534     -0.036207      0.025629
     -4.67739     -1.75641      8.18803         0.071518     -0.067830     -0.043347
     -1.90087     -0.25714      8.22626         0.175610     -0.136825     -0.074654
     -1.90282     -0.29208     11.39626         0.076016     -0.059743     -0.007936
     -0.74157      5.09490      6.41554         0.033789     -0.030228     -0.024138
     -0.61290      2.00723      6.50678         0.017832     -0.033589      0.013242
     -0.58878      2.03207      3.38110        -0.034594     -0.060885      0.003884
      0.67438     -1.92585      8.24425         0.109718     -0.076388      0.001768
      0.71195     -1.91450     11.45630         0.029688     -0.036039      0.051230
      0.87300     -4.98730      8.33932         0.020411     -0.056490     -0.010151
      2.04768      0.28361      3.44245         0.004607     -0.028539      0.002387
      4.91532      1.89681      6.49876        -0.028273     -0.045931     -0.010774
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -318.76629659 eV

  ML energy  without entropy=     -318.76629659  ML energy(sigma->0) =     -318.76629659

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

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   2.20821713
    alpha smaller than MINROT, no rotation 


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.08951   -13.40189   -13.51054    -1.93763    -0.94872    -0.56267
  in kB     -24.07419   -26.68757   -26.90392    -3.85845    -1.88922    -1.12045
  external pressure =      -25.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 282795.34 kB
  total pressure  = 282769.45 kB
  Total+kin. 58335.221  324049.668  465923.474  -96116.554  361448.535 -131159.654
  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)
 -----------------------------------------------------------------------------------
      2.08688      0.28224      6.54859        -0.000109     -0.116289     -0.138114
     -3.30933      2.47044      9.31810         0.487575      1.622137      0.194218
      1.29566     -2.44353      4.68959        -0.073343     -0.164372      0.034028
      0.37370     -2.29399      5.24533         0.030035      0.222454      0.103382
      1.31634     -2.38892      3.60562         0.051906      0.178595      0.056820
      2.17440     -2.80210      5.22155         0.018303      0.168861      0.108147
     -5.11322     -1.64877      9.75316         0.104077      0.011694     -0.053540
     -4.29225     -3.30260      7.86287        -0.020756     -0.055967     -0.051200
     -3.37326     -0.84977      7.87337         0.089568     -0.015330      0.029085
     -1.69982      0.08057      9.82142         0.047358     -0.092558     -0.049261
     -1.75254      1.38240      2.46575        -0.033153     -0.059561     -0.003570
     -1.69021      1.11363      7.37055         0.009663      0.008354      0.083190
     -1.05140      1.90598      4.93490        -0.005834      0.001259      0.010883
     -0.86374      3.57032      6.97994         0.015070     -0.011113     -0.032283
     -0.81151     -1.37739      7.81916         0.117467     -0.124599     -0.214871
     -0.59934     -1.08056     11.94233         0.039445     -0.027971      0.133182
     -3.81380      1.46238      9.28824        -1.556985     -0.531802      0.283164
      0.70032     -3.48641      7.73618         0.057936     -0.058657     -0.021741
      0.75807      5.65193      6.69035         0.039883     -0.009093     -0.039117
      0.78937      1.22676      3.09827        -0.012632     -0.035420      0.037254
      0.86051     -1.82196      9.85188        -0.053093     -0.037002      0.026484
      0.89411      1.54075      6.75118         0.021557     -0.089180     -0.099255
      1.47243     -4.91521      9.84054        -0.010814     -0.025146     -0.004980
      1.83095     -1.10957      7.52482         0.128633     -0.027530      0.066164
      1.85081     -0.48682      4.88726         0.001132     -0.013269     -0.065008
     -2.08420      1.07817     12.26128        -0.032675     -0.020344     -0.108618
      2.02348     -1.25508     12.17384         0.070222     -0.012478     -0.019394
      2.14174     -0.88992      2.32009         0.013860      0.041935     -0.111493
      3.38706      1.18627      3.43300         0.011752     -0.046449      0.020036
      3.67983      0.91263      6.65720        -0.042643     -0.028528     -0.087455
      4.52766      3.41434      7.00283         0.024019     -0.037115      0.025534
     -4.67716     -1.75657      8.18785         0.074048     -0.063080     -0.042267
     -1.90034     -0.25768      8.22600         0.165816     -0.130348     -0.069887
     -1.90256     -0.29224     11.39619         0.072600     -0.058839     -0.010939
     -0.74136      5.09472      6.41529         0.035180     -0.026924     -0.027512
     -0.61291      2.00715      6.50682         0.014728     -0.033155      0.012302
     -0.58903      2.03196      3.38113        -0.034362     -0.059420      0.003579
      0.67466     -1.92616      8.24425         0.105588     -0.076944      0.002836
      0.71203     -1.91460     11.45643         0.029710     -0.034738      0.051365
      0.87309     -4.98749      8.33928         0.020191     -0.058813     -0.010761
      2.04767      0.28321      3.44179         0.005161     -0.028419     -0.008557
      4.91525      1.89671      6.49869        -0.026083     -0.044836     -0.011829
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -318.77731258 eV

  ML energy  without entropy=     -318.77731258  ML energy(sigma->0) =     -318.77731258

      MLFF:  cpu time      0.0099: real time      0.0196
     LOOP+:  cpu time      0.0099: real time      0.0196

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   1.70492823


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.07088   -16.09124   -13.76644    -3.09493    -1.05224    -0.53692
  in kB     -26.02842   -32.04294   -27.41351    -6.16302    -2.09535    -1.06917
  external pressure =      -28.49 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 282795.34 kB
  total pressure  = 282766.85 kB
  Total+kin. 58333.267  324044.313  465922.965  -96118.858  361448.329 -131159.603
  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)
 -----------------------------------------------------------------------------------
      2.08686      0.27933      6.54554        -0.001081     -0.108568     -0.122702
     -3.30760      2.48923      9.32110        -0.845715     -1.046316      0.113278
      1.29586     -2.44083      4.69122        -0.066314     -0.173110      0.026610
      0.37471     -2.28844      5.24783         0.027660      0.221843      0.098485
      1.31759     -2.38455      3.60741         0.054404      0.184262      0.055032
      2.17488     -2.79758      5.22401         0.018880      0.173122      0.104487
     -5.11089     -1.64849      9.75201         0.102164      0.003401     -0.047392
     -4.29276     -3.30396      7.86177        -0.017456     -0.069438     -0.053220
     -3.37086     -0.85076      7.87364         0.076239      0.005597      0.043776
     -1.69812      0.07801      9.82019         0.014721     -0.066265     -0.053142
     -1.75326      1.38110      2.46562        -0.033359     -0.061370     -0.000341
     -1.68979      1.11344      7.37216        -0.005607      0.016631      0.102200
     -1.05147      1.90606      4.93520        -0.012457     -0.001833      0.010563
     -0.86351      3.57008      6.97929         0.013726     -0.023883     -0.021323
     -0.80878     -1.38044      7.81417         0.133474     -0.122409     -0.201614
     -0.59850     -1.08126     11.94565         0.046410     -0.027078      0.113933
     -3.84231      1.46553      9.29553        -0.114144      1.934687      0.313340
      0.70141     -3.48790      7.73584         0.063825     -0.049869     -0.026112
      0.75892      5.65183      6.68944         0.039427     -0.016968     -0.035456
      0.78903      1.22587      3.09959        -0.010080     -0.035818      0.032238
      0.85939     -1.82278      9.85253        -0.055229     -0.036889      0.020851
      0.89470      1.53865      6.74860         0.013515     -0.086878     -0.093270
      1.47206     -4.91576      9.84042        -0.004189     -0.026278     -0.005359
      1.83369     -1.11019      7.52635         0.130784     -0.030683      0.062393
      1.85018     -0.48990      4.88541         0.014905      0.030941     -0.051377
     -2.08490      1.07762     12.25906        -0.028553     -0.016217     -0.097002
      2.02499     -1.25526     12.17347         0.063668     -0.019722     -0.027014
      2.14222     -0.88881      2.31711         0.008398      0.039898     -0.096590
      3.38729      1.18503      3.43406         0.007899     -0.043858      0.017669
      3.67870      0.91196      6.65495        -0.033367     -0.026552     -0.084224
      4.52817      3.41349      7.00336         0.023300     -0.039433      0.025804
     -4.67542     -1.75782      8.18681         0.086730     -0.029390     -0.030857
     -1.89650     -0.26088      8.22436         0.094153     -0.072706     -0.035788
     -1.90078     -0.29355     11.39587         0.046389     -0.053513     -0.030363
     -0.74056      5.09429      6.41453         0.047791     -0.010037     -0.049514
     -0.61237      2.00635      6.50705         0.007793     -0.032762      0.007367
     -0.58976      2.03061      3.38113        -0.034425     -0.047473      0.002943
      0.67717     -1.92788      8.24435         0.086937     -0.064254      0.004889
      0.71274     -1.91539     11.45756         0.030256     -0.027051      0.051778
      0.87340     -4.98883      8.33912         0.023725     -0.068395     -0.016106
      2.04771      0.28227      3.44119         0.005764     -0.032767     -0.014782
      4.91455      1.89569      6.49846        -0.020964     -0.042597     -0.014087
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -318.82257917 eV

  ML energy  without entropy=     -318.82257917  ML energy(sigma->0) =     -318.82257917

      MLFF:  cpu time      0.0106: real time      0.0128
     LOOP+:  cpu time      0.0106: real time      0.0128

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   1.96321810


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.07681   -16.11768   -13.77498    -3.09052    -1.08188    -0.53956
  in kB     -26.04023   -32.09559   -27.43052    -6.15424    -2.15437    -1.07444
  external pressure =      -28.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 282795.34 kB
  total pressure  = 282766.82 kB
  Total+kin. 58333.255  324044.260  465922.948  -96118.849  361448.270 -131159.608
  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)
 -----------------------------------------------------------------------------------
      2.08684      0.27939      6.54500        -0.001239     -0.108362     -0.128728
     -3.30627      2.49106      9.32172        -0.839153     -1.031613      0.121913
      1.29344     -2.44912      4.69005        -0.091539     -0.257543      0.015451
      0.37433     -2.28880      5.24783         0.024696      0.219101      0.097976
      1.31765     -2.38465      3.60676         0.055135      0.184238      0.049028
      2.17491     -2.79813      5.22405         0.018232      0.167813      0.104314
     -5.11090     -1.64841      9.75206         0.102111      0.004037     -0.046978
     -4.29279     -3.30391      7.86179        -0.017784     -0.068778     -0.053096
     -3.37098     -0.85050      7.87378         0.075151      0.007998      0.045033
     -1.69837      0.07827      9.82023         0.012667     -0.064036     -0.052940
     -1.75324      1.38116      2.46563        -0.033310     -0.060848     -0.000295
     -1.68999      1.11370      7.37233        -0.007298      0.018745      0.103501
     -1.05147      1.90606      4.93520        -0.012561     -0.001796      0.010734
     -0.86366      3.57009      6.97935         0.012208     -0.024161     -0.020732
     -0.80885     -1.38036      7.81424         0.132953     -0.122250     -0.201224
     -0.59850     -1.08124     11.94561         0.046481     -0.026961      0.113801
     -3.84106      1.46717      9.29554        -0.096350      1.959984      0.313545
      0.70150     -3.48782      7.73563         0.064910     -0.048962     -0.028293
      0.75891      5.65183      6.68945         0.039469     -0.017002     -0.035479
      0.78902      1.22607      3.09910        -0.010054     -0.033821      0.027426
      0.85937     -1.82278      9.85254        -0.055375     -0.036931      0.020994
      0.89464      1.53884      6.74901         0.013383     -0.085056     -0.089095
      1.47210     -4.91572      9.84042        -0.003721     -0.025767     -0.005245
      1.83368     -1.11010      7.52640         0.130989     -0.029674      0.062520
      1.85088     -0.48681      4.88590         0.021474      0.059780     -0.045023
     -2.08488      1.07774     12.25893        -0.028219     -0.015178     -0.098579
      2.02498     -1.25524     12.17349         0.063663     -0.019468     -0.026842
      2.14210     -0.88892      2.31747         0.007537      0.038478     -0.093371
      3.38747      1.18533      3.43337         0.009471     -0.041026      0.010855
      3.67880      0.91204      6.65530        -0.032577     -0.025962     -0.080734
      4.52820      3.41353      7.00337         0.023677     -0.039088      0.025986
     -4.67544     -1.75782      8.18685         0.086785     -0.029306     -0.030435
     -1.89655     -0.26074      8.22441         0.093932     -0.071837     -0.035442
     -1.90081     -0.29355     11.39591         0.046082     -0.053622     -0.030068
     -0.74065      5.09439      6.41466         0.046505     -0.008578     -0.047969
     -0.61227      2.00634      6.50705         0.008564     -0.033005      0.007168
     -0.58963      2.03056      3.38110        -0.032580     -0.048286      0.002569
      0.67721     -1.92777      8.24435         0.087305     -0.063547      0.005176
      0.71274     -1.91540     11.45756         0.030424     -0.027036      0.051909
      0.87336     -4.98878      8.33913         0.023028     -0.068398     -0.015972
      2.04772      0.28251      3.44185         0.006005     -0.029494     -0.009619
      4.91451      1.89566      6.49851        -0.021078     -0.042779     -0.013742
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -318.82433285 eV

  ML energy  without entropy=     -318.82433285  ML energy(sigma->0) =     -318.82433285

      MLFF:  cpu time      0.0115: real time      0.0120
     LOOP+:  cpu time      0.0115: real time      0.0120

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   1.98724224
    curvature along the dimer direction:  -10.1225
    trial alpha (deg):    3.9110


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.04894   -16.04559   -13.77818    -3.05810    -1.07370    -0.53933
  in kB     -25.98472   -31.95204   -27.43688    -6.08968    -2.13809    -1.07398
  external pressure =      -28.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283935.04 kB
  total pressure  = 283906.59 kB
  Total+kin. 56262.265  325806.303  469651.188  -93589.905  365337.227 -129750.861
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08684      0.27937      6.54497        -0.001276     -0.108049     -0.128229
     -3.30661      2.49087      9.32183        -0.801949     -0.962245      0.123571
      1.29341     -2.44913      4.69009        -0.090123     -0.255105      0.012999
      0.37438     -2.28876      5.24780         0.022225      0.219105      0.099435
      1.31766     -2.38460      3.60679         0.054604      0.183395      0.049370
      2.17486     -2.79811      5.22402         0.019446      0.166581      0.105373
     -5.11090     -1.64842      9.75205         0.102083      0.004138     -0.046635
     -4.29279     -3.30390      7.86178        -0.017598     -0.069376     -0.053068
     -3.37097     -0.85051      7.87377         0.075269      0.008191      0.044933
     -1.69834      0.07825      9.82022         0.012730     -0.064245     -0.052796
     -1.75325      1.38116      2.46563        -0.032209     -0.060801      0.000323
     -1.68997      1.11368      7.37231        -0.007399      0.018164      0.103622
     -1.05148      1.90606      4.93521        -0.012326     -0.001862      0.009288
     -0.86366      3.57007      6.97935         0.012430     -0.022773     -0.021203
     -0.80884     -1.38039      7.81422         0.132629     -0.122244     -0.201126
     -0.59850     -1.08125     11.94562         0.046221     -0.026803      0.113701
     -3.84081      1.46759      9.29555        -0.134156      1.892497      0.312070
      0.70151     -3.48782      7.73563         0.064799     -0.050454     -0.028028
      0.75892      5.65183      6.68944         0.038933     -0.017099     -0.035408
      0.78903      1.22607      3.09911        -0.009885     -0.033823      0.026950
      0.85937     -1.82278      9.85254        -0.055386     -0.036983      0.021328
      0.89466      1.53883      6.74901         0.012524     -0.084680     -0.089360
      1.47210     -4.91571      9.84043        -0.003930     -0.025869     -0.006228
      1.83369     -1.11009      7.52638         0.129768     -0.030944      0.063796
      1.85085     -0.48694      4.88597         0.022005      0.061903     -0.050813
     -2.08487      1.07773     12.25892        -0.028859     -0.014828     -0.098405
      2.02499     -1.25524     12.17349         0.064050     -0.019433     -0.026653
      2.14212     -0.88893      2.31745         0.006451      0.039973     -0.092357
      3.38746      1.18532      3.43338         0.009795     -0.040719      0.010733
      3.67879      0.91203      6.65530        -0.031511     -0.025247     -0.080951
      4.52820      3.41353      7.00338         0.023723     -0.038844      0.025923
     -4.67543     -1.75781      8.18685         0.085943     -0.030081     -0.030647
     -1.89654     -0.26077      8.22440         0.094968     -0.071822     -0.036037
     -1.90081     -0.29355     11.39591         0.046835     -0.053992     -0.029836
     -0.74067      5.09441      6.41467         0.047795     -0.011150     -0.048638
     -0.61228      2.00633      6.50704         0.009773     -0.033273      0.007775
     -0.58961      2.03054      3.38110        -0.034602     -0.047440      0.003129
      0.67721     -1.92779      8.24436         0.088631     -0.062158      0.004037
      0.71275     -1.91540     11.45756         0.030290     -0.027309      0.051786
      0.87334     -4.98880      8.33913         0.024434     -0.067301     -0.015845
      2.04773      0.28255      3.44177         0.005259     -0.033616     -0.004488
      4.91452      1.89567      6.49850        -0.022405     -0.043379     -0.013392
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -318.82564910 eV

  ML energy  without entropy=     -318.82564910  ML energy(sigma->0) =     -318.82564910

      MLFF:  cpu time      0.0097: real time      0.0167
     LOOP+:  cpu time      0.0097: real time      0.0167

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   1.92274000
    alpha smaller than MINROT, no rotation 


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.98545   -15.75089   -13.77106    -2.90260    -1.04397    -0.52669
  in kB     -25.85830   -31.36519   -27.42271    -5.78003    -2.07888    -1.04882
  external pressure =      -28.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 282795.34 kB
  total pressure  = 282767.13 kB
  Total+kin. 58333.437  324044.991  465922.955  -96118.475  361448.345 -131159.583
  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)
 -----------------------------------------------------------------------------------
      2.08685      0.27899      6.54519        -0.000639     -0.106497     -0.119124
     -3.30911      2.48818      9.32142        -0.669608     -0.702103      0.124975
      1.29586     -2.44063      4.69140        -0.064307     -0.162742      0.028494
      0.37483     -2.28774      5.24814         0.027521      0.217815      0.096426
      1.31775     -2.38399      3.60763         0.052425      0.179213      0.054974
      2.17493     -2.79701      5.22432         0.018257      0.168845      0.103603
     -5.11059     -1.64847      9.75186         0.101244      0.002824     -0.047251
     -4.29282     -3.30416      7.86162        -0.016732     -0.066707     -0.053113
     -3.37059     -0.85081      7.87373         0.073778      0.006656      0.043513
     -1.69799      0.07774      9.82004         0.014476     -0.066120     -0.050975
     -1.75336      1.38092      2.46561        -0.032921     -0.061406      0.000260
     -1.68977      1.11345      7.37242        -0.004360      0.017225      0.100325
     -1.05149      1.90606      4.93524        -0.013281     -0.002131      0.010311
     -0.86346      3.57003      6.97922         0.016042     -0.022265     -0.023210
     -0.80840     -1.38082      7.81355         0.128736     -0.117228     -0.198669
     -0.59837     -1.08135     11.94602         0.044753     -0.025510      0.111090
     -3.84400      1.46913      9.29647        -0.286415      1.595325      0.300666
      0.70158     -3.48807      7.73578         0.064203     -0.050975     -0.024950
      0.75904      5.65179      6.68933         0.039479     -0.018023     -0.034849
      0.78899      1.22575      3.09974        -0.010897     -0.035455      0.031772
      0.85923     -1.82288      9.85260        -0.055391     -0.036823      0.021290
      0.89476      1.53838      6.74828         0.011932     -0.086545     -0.092731
      1.47204     -4.91584      9.84041        -0.003275     -0.026570     -0.006003
      1.83406     -1.11028      7.52653         0.129805     -0.031554      0.061969
      1.85014     -0.49014      4.88520         0.014035      0.026693     -0.050354
     -2.08499      1.07756     12.25878        -0.028524     -0.016948     -0.097848
      2.02518     -1.25531     12.17340         0.064774     -0.020229     -0.026691
      2.14226     -0.88867      2.31677         0.009496      0.038000     -0.096323
      3.38731      1.18488      3.43418         0.008782     -0.043273      0.017108
      3.67858      0.91188      6.65467        -0.032361     -0.026379     -0.083886
      4.52823      3.41337      7.00343         0.023399     -0.038983      0.025741
     -4.67518     -1.75793      8.18670         0.083652     -0.033569     -0.032294
     -1.89614     -0.26118      8.22421         0.099312     -0.075649     -0.038140
     -1.90060     -0.29371     11.39580         0.048074     -0.053738     -0.027730
     -0.74043      5.09425      6.41439         0.045363     -0.012554     -0.045883
     -0.61233      2.00625      6.50708         0.007492     -0.032760      0.008027
     -0.58987      2.03046      3.38113        -0.033705     -0.048755      0.002812
      0.67745     -1.92809      8.24436         0.087280     -0.063703      0.003513
      0.71283     -1.91548     11.45771         0.029934     -0.027916      0.049898
      0.87346     -4.98902      8.33908         0.023227     -0.066282     -0.015900
      2.04773      0.28215      3.44110         0.005750     -0.030683     -0.016736
      4.91447      1.89556      6.49842        -0.020803     -0.042518     -0.014104
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -318.83310048 eV

  ML energy  without entropy=     -318.83310048  ML energy(sigma->0) =     -318.83310048

      MLFF:  cpu time      0.0101: real time      0.0150
     LOOP+:  cpu time      0.0101: real time      0.0150

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   1.64848254


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.42777   -13.58725   -13.84818    -1.59907    -1.00065    -0.45483
  in kB     -24.74777   -27.05668   -27.57629    -3.18427    -1.99262    -0.90571
  external pressure =      -26.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 282795.34 kB
  total pressure  = 282768.88 kB
  Total+kin. 58334.547  324049.299  465922.802  -96115.880  361448.432 -131159.440
  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)
 -----------------------------------------------------------------------------------
      2.08684      0.27684      6.54300         0.002089     -0.093670     -0.096750
     -3.31850      2.48167      9.32345         0.562153      1.605099      0.196386
      1.29586     -2.43941      4.69254        -0.050879     -0.096446      0.040654
      0.37557     -2.28341      5.25003         0.027948      0.193122      0.082859
      1.31873     -2.38053      3.60899         0.040285      0.148163      0.055807
      2.17528     -2.79350      5.22625         0.012158      0.141934      0.096753
     -5.10871     -1.64837      9.75095         0.096133      0.000499     -0.046481
     -4.29317     -3.30538      7.86067        -0.012212     -0.050077     -0.052532
     -3.36895     -0.85113      7.87427         0.058125      0.016007      0.043953
     -1.69723      0.07613      9.81904         0.007963     -0.061307     -0.038814
     -1.75397      1.37981      2.46556        -0.030163     -0.061652      0.003993
     -1.68964      1.11351      7.37403         0.000398      0.021588      0.092077
     -1.05165      1.90607      4.93545        -0.018282     -0.003928      0.008527
     -0.86320      3.56968      6.97876         0.029404     -0.012569     -0.033863
     -0.80603     -1.38317      7.80970         0.099017     -0.084502     -0.180109
     -0.59758     -1.08188     11.94835         0.034564     -0.015881      0.093477
     -3.85448      1.49151      9.30227        -1.478936     -0.700660      0.221833
      0.70261     -3.48913      7.73544         0.066557     -0.058222     -0.019494
      0.75975      5.65157      6.68865         0.039567     -0.024457     -0.031422
      0.78877      1.22501      3.10065        -0.016082     -0.033284      0.029006
      0.85826     -1.82355      9.85303        -0.056421     -0.036395      0.023880
      0.89511      1.53670      6.74630         0.002192     -0.084502     -0.089415
      1.47187     -4.91632      9.84031         0.002451     -0.028374     -0.009973
      1.83639     -1.11084      7.52770         0.123563     -0.036916      0.059202
      1.84991     -0.49162      4.88391         0.008281     -0.000703     -0.044176
     -2.08554      1.07717     12.25704        -0.028696     -0.020877     -0.104060
      2.02636     -1.25559     12.17298         0.071768     -0.023068     -0.024421
      2.14254     -0.88785      2.31465         0.016257      0.025898     -0.094497
      3.38742      1.18392      3.43490         0.014315     -0.039635      0.013602
      3.67782      0.91135      6.65292        -0.026114     -0.025300     -0.081795
      4.52864      3.41265      7.00388         0.024023     -0.036127      0.025354
     -4.67366     -1.75865      8.18601         0.065659     -0.057109     -0.040533
     -1.89387     -0.26304      8.22329         0.126695     -0.089849     -0.050208
     -1.89951     -0.29473     11.39535         0.056837     -0.053389     -0.013891
     -0.73961      5.09397      6.41356         0.030529     -0.027215     -0.024123
     -0.61210      2.00564      6.50723         0.004456     -0.032842      0.013121
     -0.59052      2.02952      3.38117        -0.029216     -0.056648      0.002003
      0.67921     -1.92938      8.24444         0.089427     -0.060537     -0.005217
      0.71339     -1.91603     11.45864         0.028039     -0.033173      0.038293
      0.87383     -4.99022      8.33885         0.020115     -0.053206     -0.015512
      2.04780      0.28143      3.44056         0.005864     -0.017756     -0.029298
      4.91403      1.89478      6.49818        -0.019832     -0.042034     -0.014193
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -318.86106310 eV

  ML energy  without entropy=     -318.86106310  ML energy(sigma->0) =     -318.86106310

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

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   1.71199466


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.43317   -13.60928   -13.85655    -1.59458    -1.02864    -0.45655
  in kB     -24.75852   -27.10055   -27.59294    -3.17533    -2.04836    -0.90915
  external pressure =      -26.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 282795.34 kB
  total pressure  = 282768.86 kB
  Total+kin. 58334.536  324049.255  465922.785  -96115.871  361448.376 -131159.443
  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)
 -----------------------------------------------------------------------------------
      2.08683      0.27690      6.54246         0.001929     -0.093512     -0.102806
     -3.31717      2.48350      9.32408         0.567167      1.619279      0.206776
      1.29344     -2.44770      4.69137        -0.075780     -0.178550      0.030169
      0.37518     -2.28377      5.25002         0.025934      0.190119      0.081787
      1.31879     -2.38062      3.60834         0.040976      0.147839      0.050774
      2.17532     -2.79405      5.22629         0.010980      0.136687      0.096206
     -5.10872     -1.64829      9.75101         0.096029      0.000952     -0.046049
     -4.29319     -3.30533      7.86069        -0.012549     -0.049437     -0.052411
     -3.36907     -0.85087      7.87441         0.057082      0.018115      0.045060
     -1.69748      0.07639      9.81908         0.006261     -0.059267     -0.038509
     -1.75395      1.37987      2.46558        -0.030114     -0.061128      0.004038
     -1.68985      1.11377      7.37420        -0.001011      0.023676      0.093157
     -1.05166      1.90607      4.93545        -0.018384     -0.003897      0.008699
     -0.86334      3.56969      6.97882         0.027905     -0.012886     -0.033301
     -0.80609     -1.38309      7.80977         0.098481     -0.084320     -0.179692
     -0.59759     -1.08186     11.94831         0.034636     -0.015764      0.093349
     -3.85323      1.49315      9.30228        -1.461044     -0.675083      0.220231
      0.70270     -3.48904      7.73523         0.067627     -0.057374     -0.021723
      0.75974      5.65157      6.68865         0.039650     -0.024547     -0.031404
      0.78877      1.22521      3.10016        -0.016129     -0.031220      0.024149
      0.85824     -1.82356      9.85304        -0.056564     -0.036444      0.024029
      0.89505      1.53688      6.74672         0.002050     -0.082666     -0.085215
      1.47190     -4.91627      9.84031         0.002929     -0.027852     -0.009862
      1.83638     -1.11075      7.52775         0.123773     -0.035907      0.059317
      1.85061     -0.48853      4.88440         0.014628      0.027359     -0.038157
     -2.08551      1.07729     12.25690        -0.028300     -0.019840     -0.105560
      2.02636     -1.25557     12.17300         0.071717     -0.022862     -0.024286
      2.14242     -0.88796      2.31501         0.015496      0.024662     -0.091454
      3.38760      1.18421      3.43421         0.015951     -0.036753      0.006791
      3.67792      0.91142      6.65327        -0.025329     -0.024719     -0.078294
      4.52867      3.41269      7.00390         0.024403     -0.035773      0.025538
     -4.67368     -1.75865      8.18606         0.065704     -0.057106     -0.040130
     -1.89392     -0.26289      8.22334         0.126481     -0.089013     -0.049895
     -1.89955     -0.29472     11.39539         0.056594     -0.053586     -0.013479
     -0.73971      5.09408      6.41369         0.029189     -0.025743     -0.022533
     -0.61200      2.00563      6.50723         0.005342     -0.033062      0.012842
     -0.59039      2.02946      3.38115        -0.027349     -0.057473      0.001638
      0.67924     -1.92927      8.24445         0.089833     -0.059821     -0.004992
      0.71339     -1.91604     11.45864         0.028210     -0.033158      0.038422
      0.87379     -4.99018      8.33886         0.019414     -0.053232     -0.015319
      2.04781      0.28166      3.44122         0.006139     -0.014464     -0.024043
      4.91400      1.89475      6.49822        -0.019956     -0.042228     -0.013857
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -318.86281679 eV

  ML energy  without entropy=     -318.86281679  ML energy(sigma->0) =     -318.86281679

      MLFF:  cpu time      0.0111: real time      0.0118
     LOOP+:  cpu time      0.0111: real time      0.0118

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   1.72814892
    curvature along the dimer direction:   -9.8605
    trial alpha (deg):    4.5659


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.39906   -13.52393   -13.86096    -1.55262    -1.01969    -0.45668
  in kB     -24.69061   -26.93059   -27.60172    -3.09178    -2.03054    -0.90940
  external pressure =      -26.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284597.17 kB
  total pressure  = 284570.76 kB
  Total+kin. 56065.415  329368.746  468278.123  -91318.463  365639.859 -128828.788
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08682      0.27688      6.54243         0.001853     -0.093121     -0.102119
     -3.31759      2.48330      9.32429         0.616835      1.709106      0.209077
      1.29339     -2.44769      4.69143        -0.072627     -0.176216      0.026820
      0.37527     -2.28374      5.24997         0.021370      0.190772      0.084637
      1.31880     -2.38059      3.60842         0.040337      0.147040      0.050325
      2.17524     -2.79404      5.22624         0.012659      0.135288      0.097730
     -5.10872     -1.64831      9.75100         0.096067      0.001183     -0.045776
     -4.29320     -3.30532      7.86068        -0.012355     -0.050150     -0.052408
     -3.36907     -0.85089      7.87440         0.057349      0.018684      0.045157
     -1.69744      0.07636      9.81908         0.005846     -0.059176     -0.038628
     -1.75396      1.37987      2.46557        -0.029015     -0.061086      0.004656
     -1.68981      1.11375      7.37417        -0.001484      0.022800      0.093736
     -1.05166      1.90607      4.93546        -0.018094     -0.003970      0.007101
     -0.86335      3.56967      6.97882         0.028079     -0.011374     -0.033717
     -0.80609     -1.38312      7.80976         0.098306     -0.084420     -0.179612
     -0.59758     -1.08186     11.94833         0.034532     -0.015717      0.093358
     -3.85296      1.49362      9.30219        -1.510355     -0.764200      0.217931
      0.70271     -3.48904      7.73522         0.067520     -0.058830     -0.021537
      0.75975      5.65157      6.68865         0.039013     -0.024631     -0.031367
      0.78877      1.22522      3.10016        -0.015493     -0.031533      0.023787
      0.85825     -1.82356      9.85304        -0.056570     -0.036510      0.024235
      0.89507      1.53688      6.74672         0.001564     -0.082458     -0.085564
      1.47191     -4.91627      9.84031         0.002707     -0.027964     -0.010779
      1.83640     -1.11075      7.52773         0.122620     -0.037090      0.060465
      1.85058     -0.48866      4.88446         0.015094      0.029260     -0.043616
     -2.08551      1.07729     12.25689        -0.029032     -0.019475     -0.105519
      2.02636     -1.25557     12.17300         0.072258     -0.022771     -0.023982
      2.14244     -0.88797      2.31498         0.014280      0.026350     -0.090103
      3.38759      1.18421      3.43421         0.015901     -0.036658      0.006774
      3.67791      0.91142      6.65327        -0.024386     -0.024082     -0.078583
      4.52868      3.41269      7.00390         0.024434     -0.035599      0.025457
     -4.67366     -1.75865      8.18606         0.064786     -0.057741     -0.040254
     -1.89390     -0.26292      8.22333         0.127327     -0.088611     -0.050391
     -1.89954     -0.29473     11.39539         0.057140     -0.053704     -0.013486
     -0.73973      5.09410      6.41370         0.030639     -0.028469     -0.023312
     -0.61201      2.00562      6.50721         0.006301     -0.033223      0.013550
     -0.59036      2.02945      3.38114        -0.029646     -0.056494      0.002219
      0.67924     -1.92929      8.24446         0.090991     -0.058543     -0.006037
      0.71340     -1.91604     11.45865         0.028030     -0.033455      0.038267
      0.87378     -4.99020      8.33886         0.021094     -0.051989     -0.015370
      2.04782      0.28171      3.44115         0.005311     -0.018493     -0.019687
      4.91401      1.89475      6.49822        -0.021188     -0.042730     -0.013436
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -318.86154486 eV

  ML energy  without entropy=     -318.86154486  ML energy(sigma->0) =     -318.86154486

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

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   1.82900054
    alpha smaller than MINROT, no rotation 


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.55342   -13.91988   -13.87063    -1.74830    -1.01123    -0.45061
  in kB     -24.99799   -27.71905   -27.62098    -3.48143    -2.01370    -0.89731
  external pressure =      -26.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 282795.34 kB
  total pressure  = 282768.56 kB
  Total+kin. 58334.297  324048.637  465922.757  -96116.177  361448.411 -131159.431
  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)
 -----------------------------------------------------------------------------------
      2.08684      0.27649      6.54267         0.002176     -0.092970     -0.095313
     -3.31833      2.48395      9.32395         0.382381      1.263432      0.187074
      1.29588     -2.43910      4.69277        -0.050337     -0.098157      0.039474
      0.37570     -2.28268      5.25034         0.027179      0.192819      0.082564
      1.31888     -2.37997      3.60924         0.040571      0.148448      0.055307
      2.17533     -2.79292      5.22658         0.012800      0.142298      0.096621
     -5.10838     -1.64836      9.75079         0.095456     -0.000672     -0.045088
     -4.29322     -3.30558      7.86050        -0.011711     -0.050960     -0.052489
     -3.36870     -0.85114      7.87439         0.056565      0.016978      0.044483
     -1.69714      0.07587      9.81889         0.005681     -0.059133     -0.038284
     -1.75408      1.37961      2.46557        -0.030018     -0.061601      0.004314
     -1.68962      1.11354      7.37433        -0.000470      0.023167      0.092622
     -1.05170      1.90606      4.93548        -0.019200     -0.004254      0.008972
     -0.86311      3.56963      6.97866         0.029021     -0.013204     -0.032513
     -0.80565     -1.38353      7.80905         0.097642     -0.081537     -0.177659
     -0.59745     -1.08195     11.94872         0.034500     -0.015225      0.091168
     -3.85809      1.49204      9.30315        -1.287942     -0.379611      0.225282
      0.70281     -3.48932      7.73538         0.066980     -0.057360     -0.019733
      0.75988      5.65151      6.68853         0.039265     -0.025605     -0.030754
      0.78872      1.22488      3.10080        -0.016763     -0.032615      0.028213
      0.85808     -1.82367      9.85311        -0.056628     -0.036408      0.023000
      0.89514      1.53640      6.74596         0.000649     -0.083937     -0.088365
      1.47186     -4.91642      9.84028         0.003167     -0.028553     -0.010570
      1.83681     -1.11096      7.52790         0.122930     -0.037464      0.059138
      1.84988     -0.49189      4.88370         0.009876      0.004276     -0.043190
     -2.08564      1.07710     12.25671        -0.027853     -0.020710     -0.102323
      2.02659     -1.25566     12.17290         0.070822     -0.023761     -0.025221
      2.14259     -0.88773      2.31428         0.016476      0.024569     -0.093842
      3.38745      1.18375      3.43501         0.015370     -0.038380      0.012928
      3.67770      0.91126      6.65261        -0.025406     -0.025138     -0.081188
      4.52872      3.41253      7.00396         0.023993     -0.036007      0.025184
     -4.67341     -1.75882      8.18588         0.066650     -0.053849     -0.039879
     -1.89345     -0.26336      8.22312         0.121045     -0.086073     -0.047323
     -1.89932     -0.29491     11.39528         0.054871     -0.052937     -0.015565
     -0.73949      5.09390      6.41344         0.031087     -0.024888     -0.025893
     -0.61207      2.00553      6.50727         0.004649     -0.033461      0.012073
     -0.59063      2.02934      3.38118        -0.028526     -0.055840      0.001433
      0.67951     -1.92961      8.24444         0.088672     -0.058619     -0.004845
      0.71348     -1.91614     11.45879         0.028363     -0.033014      0.037732
      0.87390     -4.99042      8.33880         0.019655     -0.053755     -0.015292
      2.04782      0.28132      3.44043         0.005453     -0.018625     -0.028061
      4.91396      1.89464      6.49813        -0.019093     -0.041664     -0.014194
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -318.87080806 eV

  ML energy  without entropy=     -318.87080806  ML energy(sigma->0) =     -318.87080806

      MLFF:  cpu time      0.0111: real time      0.0118
     LOOP+:  cpu time      0.0111: real time      0.0118

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   1.36148838


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.44918   -16.10114   -14.05335    -2.74979    -1.07030    -0.41526
  in kB     -26.78174   -32.06265   -27.98483    -5.47574    -2.13132    -0.82693
  external pressure =      -28.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 282795.34 kB
  total pressure  = 282766.40 kB
  Total+kin. 58332.513  324044.293  465922.393  -96118.171  361448.293 -131159.361
  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)
 -----------------------------------------------------------------------------------
      2.08686      0.27411      6.54042         0.002673     -0.088239     -0.085526
     -3.31716      2.49937      9.32731        -0.806810     -0.924819      0.136103
      1.29600     -2.43702      4.69427        -0.046195     -0.106393      0.032105
      0.37658     -2.27775      5.25243         0.023133      0.190424      0.079634
      1.31992     -2.37616      3.61090         0.042358      0.150453      0.053031
      2.17567     -2.78903      5.22885         0.015139      0.144305      0.094691
     -5.10614     -1.64832      9.74969         0.091124     -0.008005     -0.035696
     -4.29355     -3.30690      7.85931        -0.008172     -0.056889     -0.052262
     -3.36702     -0.85120      7.87519         0.046164      0.024042      0.048432
     -1.69653      0.07412      9.81784        -0.011177     -0.043328     -0.034987
     -1.75480      1.37821      2.46558        -0.028977     -0.061264      0.006453
     -1.68948      1.11376      7.37631        -0.005578      0.033701      0.096100
     -1.05201      1.90602      4.93571        -0.025486     -0.006280      0.011784
     -0.86256      3.56927      6.97797         0.025274     -0.017758     -0.022247
     -0.80307     -1.38592      7.80465         0.087864     -0.061137     -0.160947
     -0.59658     -1.08245     11.95119         0.034057     -0.010725      0.075505
     -3.88254      1.49559      9.30915        -0.017779      1.662121      0.240035
      0.70419     -3.49066      7.73501         0.069954     -0.051643     -0.022705
      0.76077      5.65108      6.68776         0.037096     -0.033217     -0.026399
      0.78840      1.22400      3.10182        -0.021402     -0.028164      0.022871
      0.85685     -1.82449      9.85364        -0.058134     -0.036418      0.016894
      0.89539      1.53435      6.74362        -0.009849     -0.080077     -0.081174
      1.47178     -4.91705      9.84011         0.008046     -0.029763     -0.014705
      1.83965     -1.11176      7.52927         0.118416     -0.041286      0.058498
      1.84963     -0.49369      4.88227         0.020435      0.036814     -0.036889
     -2.08631      1.07659     12.25449        -0.022315     -0.019108     -0.091396
      2.02814     -1.25611     12.17235         0.064610     -0.028185     -0.030398
      2.14298     -0.88691      2.31181         0.017798      0.015034     -0.089076
      3.38764      1.18263      3.43580         0.022604     -0.029850      0.008229
      3.67692      0.91063      6.65051        -0.020558     -0.024018     -0.077059
      4.52923      3.41166      7.00452         0.023801     -0.035145      0.024045
     -4.67174     -1.75992      8.18498         0.073447     -0.030724     -0.035049
     -1.89060     -0.26556      8.22196         0.081944     -0.060120     -0.027528
     -1.89800     -0.29613     11.39484         0.040733     -0.048831     -0.027932
     -0.73862      5.09338      6.41263         0.034944     -0.008525     -0.038398
     -0.61191      2.00478      6.50752         0.005246     -0.037770      0.005521
     -0.59140      2.02813      3.38123        -0.023877     -0.050361     -0.002341
      0.68159     -1.93112      8.24442         0.083756     -0.045768     -0.002238
      0.71414     -1.91686     11.45978         0.030678     -0.032007      0.034020
      0.87437     -4.99176      8.33847         0.016336     -0.057518     -0.014947
      2.04793      0.28062      3.43955         0.002815     -0.024392     -0.019873
      4.91347      1.89368      6.49781        -0.014133     -0.039165     -0.014177
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -318.90199391 eV

  ML energy  without entropy=     -318.90199391  ML energy(sigma->0) =     -318.90199391

      MLFF:  cpu time      0.0098: real time      0.0160
     LOOP+:  cpu time      0.0098: real time      0.0160

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   1.67945749


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.45777   -16.13020   -14.06384    -2.74813    -1.10035    -0.41801
  in kB     -26.79884   -32.12052   -28.00573    -5.47243    -2.19115    -0.83239
  external pressure =      -28.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 282795.34 kB
  total pressure  = 282766.37 kB
  Total+kin. 58332.496  324044.235  465922.372  -96118.168  361448.233 -131159.366
  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)
 -----------------------------------------------------------------------------------
      2.08685      0.27417      6.53988         0.002539     -0.087984     -0.091552
     -3.31583      2.50121      9.32794        -0.801890     -0.909051      0.145387
      1.29358     -2.44532      4.69310        -0.072165     -0.191499      0.021619
      0.37619     -2.27812      5.25242         0.021705      0.187590      0.078249
      1.31998     -2.37626      3.61024         0.043196      0.150579      0.048306
      2.17571     -2.78957      5.22889         0.013564      0.139385      0.093888
     -5.10615     -1.64824      9.74974         0.091049     -0.007456     -0.035265
     -4.29358     -3.30685      7.85933        -0.008509     -0.056229     -0.052144
     -3.36715     -0.85094      7.87533         0.045158      0.026288      0.049564
     -1.69678      0.07438      9.81788        -0.012942     -0.041171     -0.034750
     -1.75477      1.37826      2.46560        -0.028926     -0.060742      0.006503
     -1.68969      1.11402      7.37648        -0.007249      0.035783      0.097411
     -1.05202      1.90602      4.93571        -0.025608     -0.006254      0.011987
     -0.86270      3.56928      6.97802         0.023743     -0.018050     -0.021654
     -0.80314     -1.38583      7.80472         0.087289     -0.060940     -0.160537
     -0.59659     -1.08243     11.95115         0.034117     -0.010597      0.075372
     -3.88129      1.49723      9.30916         0.001343      1.688106      0.239930
      0.70428     -3.49057      7.73481         0.071003     -0.050764     -0.024914
      0.76076      5.65108      6.68777         0.037177     -0.033273     -0.026426
      0.78840      1.22420      3.10133        -0.021509     -0.026074      0.017960
      0.85683     -1.82450      9.85365        -0.058286     -0.036466      0.017037
      0.89533      1.53453      6.74403        -0.010033     -0.078212     -0.076922
      1.47181     -4.91700      9.84010         0.008534     -0.029225     -0.014609
      1.83963     -1.11167      7.52932         0.118602     -0.040340      0.058563
      1.85033     -0.49060      4.88276         0.026658      0.064615     -0.031292
     -2.08628      1.07671     12.25435        -0.021969     -0.018071     -0.092956
      2.02814     -1.25609     12.17237         0.064581     -0.027937     -0.030239
      2.14287     -0.88702      2.31218         0.016966      0.013642     -0.085908
      3.38781      1.18293      3.43511         0.024331     -0.026904      0.001337
      3.67702      0.91070      6.65086        -0.019762     -0.023443     -0.073531
      4.52927      3.41170      7.00454         0.024182     -0.034784      0.024232
     -4.67176     -1.75992      8.18503         0.073519     -0.030666     -0.034638
     -1.89064     -0.26541      8.22201         0.081886     -0.059517     -0.027341
     -1.89803     -0.29613     11.39488         0.040450     -0.049007     -0.027524
     -0.73872      5.09348      6.41276         0.033643     -0.007064     -0.036854
     -0.61182      2.00477      6.50751         0.006154     -0.037983      0.005232
     -0.59127      2.02807      3.38121        -0.021991     -0.051201     -0.002699
      0.68162     -1.93100      8.24443         0.084187     -0.045014     -0.001943
      0.71415     -1.91686     11.45979         0.030854     -0.031993      0.034148
      0.87433     -4.99172      8.33848         0.015614     -0.057551     -0.014815
      2.04794      0.28086      3.44022         0.003058     -0.021158     -0.014363
      4.91344      1.89366      6.49785        -0.014266     -0.039370     -0.013848
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -318.90322595 eV

  ML energy  without entropy=     -318.90322595  ML energy(sigma->0) =     -318.90322595

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

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   1.70507170
    curvature along the dimer direction:  -10.1655
    trial alpha (deg):    4.5616


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.42067   -16.05393   -14.06577    -2.71128    -1.09312    -0.41919
  in kB     -26.72496   -31.96864   -28.00957    -5.39904    -2.17677    -0.83475
  external pressure =      -28.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284319.31 kB
  total pressure  = 284290.41 kB
  Total+kin. 55164.829  329489.470  468216.925  -91265.007  366904.566 -126911.813
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08685      0.27415      6.53985         0.002333     -0.088035     -0.091501
     -3.31626      2.50106      9.32808        -0.758024     -0.833952      0.146696
      1.29352     -2.44533      4.69317        -0.068471     -0.189070      0.016403
      0.37631     -2.27807      5.25236         0.015620      0.188371      0.082034
      1.31999     -2.37620      3.61034         0.042509      0.149713      0.047695
      2.17561     -2.78954      5.22883         0.016188      0.137481      0.096070
     -5.10615     -1.64825      9.74974         0.091048     -0.007324     -0.035053
     -4.29358     -3.30684      7.85932        -0.008343     -0.056894     -0.052109
     -3.36714     -0.85096      7.87532         0.045236      0.026586      0.049556
     -1.69674      0.07436      9.81787        -0.013138     -0.041348     -0.034756
     -1.75478      1.37826      2.46559        -0.027904     -0.060686      0.007104
     -1.68966      1.11399      7.37646        -0.007336      0.035240      0.097579
     -1.05202      1.90602      4.93572        -0.025337     -0.006323      0.010417
     -0.86271      3.56926      6.97803         0.024039     -0.016704     -0.022159
     -0.80313     -1.38587      7.80470         0.087516     -0.061394     -0.160573
     -0.59658     -1.08244     11.95116         0.034035     -0.010575      0.075371
     -3.88098      1.49768      9.30915        -0.042664      1.614265      0.238710
      0.70428     -3.49057      7.73480         0.070887     -0.052128     -0.024663
      0.76077      5.65108      6.68776         0.036555     -0.033434     -0.026343
      0.78840      1.22420      3.10134        -0.020780     -0.026393      0.017621
      0.85683     -1.82450      9.85365        -0.058284     -0.036511      0.017315
      0.89535      1.53453      6.74403        -0.010467     -0.078020     -0.077235
      1.47182     -4.91700      9.84011         0.008300     -0.029337     -0.015510
      1.83965     -1.11167      7.52930         0.117516     -0.041389      0.059700
      1.85029     -0.49078      4.88279         0.027353      0.067360     -0.035648
     -2.08628      1.07670     12.25434        -0.022639     -0.017701     -0.092823
      2.02814     -1.25608     12.17237         0.065040     -0.027885     -0.030003
      2.14289     -0.88703      2.31215         0.015898      0.015304     -0.084803
      3.38781      1.18292      3.43512         0.024035     -0.026936      0.001351
      3.67701      0.91069      6.65086        -0.018804     -0.022795     -0.073788
      4.52927      3.41170      7.00454         0.024210     -0.034633      0.024143
     -4.67174     -1.75992      8.18503         0.072690     -0.031381     -0.034829
     -1.89062     -0.26546      8.22200         0.082452     -0.058724     -0.027465
     -1.89803     -0.29614     11.39488         0.041174     -0.049203     -0.027666
     -0.73873      5.09350      6.41277         0.034882     -0.009599     -0.037408
     -0.61182      2.00477      6.50750         0.006797     -0.038265      0.006069
     -0.59125      2.02806      3.38120        -0.024221     -0.050245     -0.002145
      0.68163     -1.93102      8.24444         0.085271     -0.043860     -0.003066
      0.71415     -1.91686     11.45979         0.030661     -0.032226      0.034059
      0.87431     -4.99174      8.33848         0.017297     -0.056332     -0.014678
      2.04795      0.28090      3.44016         0.002264     -0.025187     -0.010177
      4.91345      1.89366      6.49785        -0.015395     -0.039833     -0.013489
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -318.90446783 eV

  ML energy  without entropy=     -318.90446783  ML energy(sigma->0) =     -318.90446783

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

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   1.63237640
    dimer rotated by (deg.):    0.6859
    curvature along the dimer direction:  -10.1851


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.36282   -15.80087   -14.06194    -2.56054    -1.06686    -0.40525
  in kB     -26.60976   -31.46472   -28.00194    -5.09888    -2.12447    -0.80699
  external pressure =      -28.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 282993.86 kB
  total pressure  = 282965.17 kB
  Total+kin. 57718.304  324843.021  466334.176  -95584.716  362288.571 -130749.624
  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)
 -----------------------------------------------------------------------------------
      2.08687      0.27376      6.54011         0.003014     -0.086122     -0.082222
     -3.31873      2.49856      9.32780        -0.632438     -0.609391      0.144181
      1.29600     -2.43678      4.69448        -0.044268     -0.097257      0.033919
      0.37670     -2.27701      5.25273         0.022873      0.186881      0.077843
      1.32007     -2.37559      3.61114         0.040541      0.145587      0.052879
      2.17572     -2.78844      5.22920         0.014434      0.140336      0.093762
     -5.10580     -1.64833      9.74954         0.089951     -0.008510     -0.036121
     -4.29359     -3.30711      7.85912        -0.007407     -0.055334     -0.051996
     -3.36681     -0.85117      7.87534         0.044452      0.024736      0.047718
     -1.69650      0.07390      9.81770        -0.011215     -0.043085     -0.033542
     -1.75491      1.37798      2.46560        -0.028745     -0.061111      0.006654
     -1.68947      1.11384      7.37664        -0.004915      0.033795      0.094667
     -1.05208      1.90600      4.93575        -0.025971     -0.006567      0.010779
     -0.86246      3.56921      6.97787         0.027201     -0.016673     -0.023782
     -0.80271     -1.38621      7.80401         0.086063     -0.057857     -0.157902
     -0.59645     -1.08251     11.95152         0.034093     -0.010317      0.073019
     -3.88436      1.49909      9.31005        -0.186304      1.348736      0.230016
      0.70442     -3.49086      7.73495         0.069725     -0.050772     -0.021756
      0.76091      5.65098      6.68765         0.037217     -0.034061     -0.025653
      0.78834      1.22387      3.10196        -0.020794     -0.028653      0.022215
      0.85665     -1.82462      9.85371        -0.058201     -0.036346      0.016207
      0.89538      1.53404      6.74327        -0.009679     -0.080537     -0.080272
      1.47179     -4.91716      9.84007         0.008771     -0.029985     -0.014565
      1.84008     -1.11190      7.52948         0.117763     -0.041080      0.057439
      1.84963     -0.49386      4.88208         0.019621      0.032790     -0.036556
     -2.08640      1.07651     12.25415        -0.022592     -0.019225     -0.091267
      2.02838     -1.25620     12.17225         0.064516     -0.028493     -0.030627
      2.14305     -0.88681      2.31144         0.017875      0.014896     -0.087391
      3.38769      1.18248      3.43590         0.021656     -0.030050      0.007495
      3.67682      0.91053      6.65020        -0.020260     -0.024100     -0.076523
      4.52931      3.41153      7.00461         0.023886     -0.034820      0.023787
     -4.67147     -1.76006      8.18485         0.070985     -0.034020     -0.035279
     -1.89023     -0.26584      8.22182         0.084073     -0.060446     -0.028761
     -1.89782     -0.29632     11.39475         0.041092     -0.048653     -0.025844
     -0.73849      5.09332      6.41249         0.033889     -0.011425     -0.035737
     -0.61190      2.00466      6.50755         0.003828     -0.036671      0.005952
     -0.59151      2.02794      3.38123        -0.024206     -0.050304     -0.001724
      0.68190     -1.93132      8.24442         0.082205     -0.046167     -0.003156
      0.71425     -1.91697     11.45992         0.029885     -0.032175      0.032928
      0.87444     -4.99197      8.33842         0.017208     -0.055965     -0.014951
      2.04794      0.28051      3.43943         0.003407     -0.022716     -0.021414
      4.91341      1.89354      6.49776        -0.013226     -0.038870     -0.014421
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -318.91075996 eV

  ML energy  without entropy=     -318.91075996  ML energy(sigma->0) =     -318.91075996

      MLFF:  cpu time      0.0103: real time      0.0130
     LOOP+:  cpu time      0.0103: real time      0.0130

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   1.38083527


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.80831   -13.95030   -14.15062    -1.32756    -1.05034    -0.33847
  in kB     -25.50555   -27.77962   -28.17854    -2.64362    -2.09157    -0.67401
  external pressure =      -27.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 282993.86 kB
  total pressure  = 282966.70 kB
  Total+kin. 57719.408  324846.706  466333.999  -95582.261  362288.604 -130749.491
  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)
 -----------------------------------------------------------------------------------
      2.08691      0.27166      6.53822         0.005070     -0.073309     -0.062029
     -3.32825      2.49363      9.33074         0.539243      1.429596      0.192511
      1.29604     -2.43534      4.69578        -0.031800     -0.040300      0.045289
      0.37744     -2.27251      5.25460         0.022347      0.165825      0.066423
      1.32101     -2.37212      3.61264         0.029670      0.116358      0.052909
      2.17605     -2.78490      5.23131         0.008381      0.115976      0.087035
     -5.10373     -1.64843      9.74862         0.083264     -0.010612     -0.038742
     -4.29383     -3.30838      7.85798        -0.002749     -0.046191     -0.050431
     -3.36550     -0.85096      7.87624         0.033852      0.030694      0.044774
     -1.69632      0.07257      9.81682        -0.014858     -0.039000     -0.025633
     -1.75558      1.37663      2.46568        -0.027309     -0.060207      0.007865
     -1.68943      1.11428      7.37862        -0.002615      0.034675      0.088069
     -1.05252      1.90590      4.93599        -0.028832     -0.008258      0.004495
     -0.86188      3.56884      6.97729         0.038074     -0.010384     -0.032238
     -0.80053     -1.38800      7.80016         0.074824     -0.037443     -0.139180
     -0.59567     -1.08286     11.95350         0.034384     -0.007948      0.058013
     -3.89538      1.52031      9.31552        -1.312025     -0.691784      0.169613
      0.70583     -3.49207      7.73456         0.068325     -0.045744     -0.017323
      0.76174      5.65040      6.68700         0.037741     -0.039083     -0.021404
      0.78794      1.22311      3.10278        -0.017167     -0.031702      0.018331
      0.85542     -1.82542      9.85414        -0.058656     -0.035901      0.011913
      0.89538      1.53215      6.74119        -0.008598     -0.083368     -0.074834
      1.47185     -4.91780      9.83981         0.013214     -0.031323     -0.013672
      1.84274     -1.11277      7.53077         0.113639     -0.039771      0.050912
      1.84962     -0.49487      4.88091         0.014417      0.007594     -0.034659
     -2.08697      1.07603     12.25213        -0.024490     -0.019496     -0.091085
      2.02983     -1.25674     12.17164         0.064016     -0.030102     -0.031798
      2.14346     -0.88625      2.30922         0.018333      0.013859     -0.077091
      3.38800      1.18158      3.43649         0.015940     -0.031273      0.003032
      3.67621      0.90995      6.64828        -0.018443     -0.024559     -0.073268
      4.52981      3.41072      7.00514         0.024412     -0.032809      0.022230
     -4.66986     -1.76091      8.18403         0.056928     -0.052000     -0.036095
     -1.88800     -0.26754      8.22099         0.093743     -0.059625     -0.034515
     -1.89675     -0.29744     11.39422         0.041924     -0.046186     -0.015119
     -0.73767      5.09297      6.41165         0.027710     -0.028075     -0.020306
     -0.61179      2.00388      6.50772        -0.005706     -0.030045      0.009349
     -0.59216      2.02682      3.38123        -0.026175     -0.049878      0.002013
      0.68379     -1.93255      8.24438         0.072899     -0.048847     -0.008872
      0.71490     -1.91767     11.46076         0.025192     -0.033098      0.026370
      0.87484     -4.99326      8.33809         0.022463     -0.046616     -0.015820
      2.04802      0.27986      3.43867         0.007165     -0.012554     -0.031155
      4.91304      1.89266      6.49744        -0.007750     -0.037084     -0.015877
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -318.93388600 eV

  ML energy  without entropy=     -318.93388600  ML energy(sigma->0) =     -318.93388600

      MLFF:  cpu time      0.0116: real time      0.0121
     LOOP+:  cpu time      0.0116: real time      0.0121

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   1.53999620


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.81087   -13.96332   -14.16185    -1.31949    -1.07778    -0.34043
  in kB     -25.51064   -27.80556   -28.20090    -2.62755    -2.14621    -0.67790
  external pressure =      -27.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 282993.86 kB
  total pressure  = 282966.69 kB
  Total+kin. 57719.403  324846.680  466333.977  -95582.245  362288.549 -130749.495
  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)
 -----------------------------------------------------------------------------------
      2.08690      0.27172      6.53768         0.004908     -0.073098     -0.068069
     -3.32699      2.49544      9.33139         0.550576      1.458129      0.203585
      1.29361     -2.44364      4.69461        -0.057038     -0.122991      0.034759
      0.37707     -2.27287      5.25458         0.020939      0.162895      0.065057
      1.32108     -2.37220      3.61200         0.030359      0.116063      0.048976
      2.17607     -2.78545      5.23134         0.006689      0.110806      0.086206
     -5.10374     -1.64836      9.74868         0.083154     -0.010191     -0.038264
     -4.29386     -3.30832      7.85799        -0.003068     -0.045652     -0.050311
     -3.36562     -0.85070      7.87638         0.032892      0.032766      0.045802
     -1.69656      0.07283      9.81685        -0.016397     -0.036986     -0.025325
     -1.75555      1.37668      2.46569        -0.027102     -0.059676      0.008006
     -1.68964      1.11453      7.37878        -0.004089      0.036664      0.089255
     -1.05253      1.90591      4.93599        -0.028910     -0.008249      0.004460
     -0.86203      3.56885      6.97735         0.036604     -0.010502     -0.031749
     -0.80059     -1.38792      7.80023         0.074261     -0.037286     -0.138749
     -0.59567     -1.08284     11.95347         0.034433     -0.007816      0.057883
     -3.89408      1.52202      9.31553        -1.300418     -0.678753      0.167612
      0.70593     -3.49199      7.73435         0.069341     -0.045135     -0.019573
      0.76173      5.65040      6.68700         0.037765     -0.039209     -0.021390
      0.78794      1.22331      3.10229        -0.017234     -0.029599      0.013322
      0.85540     -1.82542      9.85415        -0.058807     -0.035961      0.012102
      0.89533      1.53234      6.74161        -0.008858     -0.081453     -0.070595
      1.47188     -4.91775      9.83981         0.013677     -0.030790     -0.013718
      1.84273     -1.11268      7.53081         0.113665     -0.038992      0.051139
      1.85031     -0.49180      4.88141         0.020531      0.035098     -0.030113
     -2.08694      1.07615     12.25199        -0.024195     -0.018396     -0.092575
      2.02983     -1.25671     12.17166         0.064035     -0.029858     -0.031620
      2.14335     -0.88637      2.30959         0.017428      0.012867     -0.073923
      3.38818      1.18187      3.43580         0.017687     -0.028281     -0.003862
      3.67632      0.91003      6.64864        -0.017495     -0.023892     -0.069758
      4.52985      3.41076      7.00515         0.024802     -0.032416      0.022407
     -4.66988     -1.76091      8.18407         0.056877     -0.052095     -0.035723
     -1.88805     -0.26740      8.22103         0.093747     -0.058907     -0.034361
     -1.89679     -0.29744     11.39426         0.041792     -0.046453     -0.014651
     -0.73777      5.09307      6.41178         0.026547     -0.026982     -0.018811
     -0.61169      2.00387      6.50772        -0.004612     -0.030281      0.009117
     -0.59202      2.02677      3.38121        -0.024611     -0.050583      0.001749
      0.68383     -1.93243      8.24439         0.073534     -0.047906     -0.008793
      0.71491     -1.91767     11.46076         0.025342     -0.033120      0.026483
      0.87480     -4.99322      8.33811         0.022000     -0.046479     -0.015622
      2.04803      0.28011      3.43932         0.007310     -0.009931     -0.024869
      4.91301      1.89263      6.49748        -0.008060     -0.037368     -0.015499
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -318.93494947 eV

  ML energy  without entropy=     -318.93494947  ML energy(sigma->0) =     -318.93494947

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

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   1.57185250
    curvature along the dimer direction:   -9.9549
    trial alpha (deg):    3.9425


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.82497   -14.02009   -14.16086    -1.35590    -1.07642    -0.34283
  in kB     -25.53873   -27.91860   -28.19892    -2.70004    -2.14351    -0.68269
  external pressure =      -27.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 281676.79 kB
  total pressure  = 281649.57 kB
  Total+kin. 55072.426  324172.154  465704.133  -93355.170  360973.146 -131387.260
  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)
 -----------------------------------------------------------------------------------
      2.08690      0.27170      6.53765         0.004760     -0.073404     -0.068339
     -3.32705      2.49596      9.33162         0.514884      1.393952      0.201803
      1.29356     -2.44362      4.69467        -0.054483     -0.123972      0.031745
      0.37718     -2.27284      5.25452         0.015641      0.164506      0.068624
      1.32108     -2.37218      3.61212         0.030213      0.116507      0.046461
      2.17597     -2.78543      5.23128         0.009247      0.110273      0.088274
     -5.10374     -1.64837      9.74867         0.083228     -0.010209     -0.038137
     -4.29386     -3.30832      7.85799        -0.003050     -0.046173     -0.050339
     -3.36561     -0.85073      7.87636         0.033122      0.033034      0.045988
     -1.69652      0.07280      9.81685        -0.016928     -0.036781     -0.025609
     -1.75555      1.37668      2.46569        -0.026974     -0.059681      0.008050
     -1.68961      1.11451      7.37876        -0.004359      0.036488      0.089658
     -1.05253      1.90591      4.93599        -0.028782     -0.008300      0.004219
     -0.86203      3.56884      6.97735         0.036392     -0.010361     -0.031516
     -0.80059     -1.38795      7.80022         0.074745     -0.037716     -0.138856
     -0.59567     -1.08284     11.95348         0.034616     -0.007936      0.058034
     -3.89415      1.52182      9.31543        -1.263910     -0.617506      0.168666
      0.70593     -3.49200      7.73435         0.069383     -0.045181     -0.019604
      0.76174      5.65039      6.68700         0.037527     -0.039243     -0.021367
      0.78794      1.22331      3.10229        -0.016579     -0.029940      0.013374
      0.85540     -1.82542      9.85416        -0.058792     -0.035998      0.011978
      0.89534      1.53234      6.74161        -0.008664     -0.081574     -0.070822
      1.47189     -4.91775      9.83981         0.013560     -0.030858     -0.013758
      1.84273     -1.11268      7.53080         0.113651     -0.039033      0.051369
      1.85027     -0.49196      4.88138         0.021422      0.038299     -0.031016
     -2.08694      1.07614     12.25198        -0.024311     -0.018383     -0.092449
      2.02983     -1.25671     12.17166         0.064112     -0.029853     -0.031582
      2.14336     -0.88636      2.30956         0.016916      0.013489     -0.073403
      3.38818      1.18187      3.43580         0.017228     -0.028496     -0.003640
      3.67631      0.91002      6.64864        -0.017528     -0.023891     -0.069936
      4.52985      3.41076      7.00515         0.024778     -0.032518      0.022348
     -4.66987     -1.76092      8.18407         0.056964     -0.051625     -0.035548
     -1.88803     -0.26744      8.22102         0.092866     -0.057808     -0.033780
     -1.89677     -0.29745     11.39426         0.041520     -0.046282     -0.015263
     -0.73778      5.09308      6.41179         0.027383     -0.027336     -0.019703
     -0.61169      2.00386      6.50771        -0.004585     -0.030403      0.009174
     -0.59201      2.02676      3.38121        -0.025484     -0.049952      0.001772
      0.68384     -1.93244      8.24439         0.073418     -0.047705     -0.008786
      0.71491     -1.91767     11.46077         0.025386     -0.033132      0.026515
      0.87480     -4.99323      8.33811         0.022680     -0.046242     -0.015716
      2.04803      0.28012      3.43931         0.006844     -0.011736     -0.023543
      4.91301      1.89263      6.49748        -0.008057     -0.037320     -0.015337
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -318.93592058 eV

  ML energy  without entropy=     -318.93592058  ML energy(sigma->0) =     -318.93592058

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

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   1.49964405
    dimer rotated by (deg.):    0.7003
    curvature along the dimer direction:   -9.9717


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.93553   -14.25067   -14.16976    -1.47305    -1.05777    -0.33436
  in kB     -25.75889   -28.37777   -28.21666    -2.93333    -2.10637    -0.66583
  external pressure =      -27.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 282764.40 kB
  total pressure  = 282736.95 kB
  Total+kin. 57067.185  324857.311  466286.350  -95137.054  362167.689 -130748.123
  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)
 -----------------------------------------------------------------------------------
      2.08693      0.27132      6.53794         0.005036     -0.072632     -0.060841
     -3.32820      2.49579      9.33138         0.361835      1.116544      0.185663
      1.29605     -2.43504      4.69602        -0.031244     -0.042167      0.044281
      0.37756     -2.27175      5.25491         0.021532      0.165304      0.066134
      1.32116     -2.37156      3.61290         0.029864      0.116254      0.052460
      2.17609     -2.78432      5.23168         0.008759      0.116269      0.086785
     -5.10337     -1.64846      9.74846         0.082278     -0.011790     -0.037953
     -4.29386     -3.30859      7.85777        -0.002211     -0.047230     -0.050198
     -3.36531     -0.85089      7.87641         0.033048      0.030842      0.044434
     -1.69632      0.07236      9.81668        -0.016009     -0.037459     -0.025432
     -1.75569      1.37638      2.46570        -0.027185     -0.059978      0.007903
     -1.68943      1.11438      7.37897        -0.003092      0.035474      0.087978
     -1.05262      1.90588      4.93602        -0.029466     -0.008520      0.004516
     -0.86175      3.56879      6.97718         0.037467     -0.011404     -0.030820
     -0.80017     -1.38824      7.79952         0.075587     -0.036048     -0.136705
     -0.59553     -1.08291     11.95381         0.035011     -0.007838      0.055990
     -3.89897      1.52103      9.31638        -1.124738     -0.396138      0.171431
      0.70610     -3.49228      7.73450         0.068208     -0.043971     -0.017526
      0.76190      5.65027      6.68690         0.037774     -0.039849     -0.020616
      0.78787      1.22297      3.10291        -0.016857     -0.031643      0.017471
      0.85519     -1.82556      9.85420        -0.058736     -0.035919      0.010834
      0.89537      1.53181      6.74084        -0.009286     -0.083134     -0.073553
      1.47188     -4.91792      9.83976         0.013778     -0.031426     -0.013642
      1.84321     -1.11293      7.53099         0.112994     -0.039614      0.050364
      1.84963     -0.49504      4.88071         0.015794      0.011745     -0.034058
     -2.08707      1.07594     12.25176        -0.023769     -0.019118     -0.088899
      2.03009     -1.25685     12.17152         0.062714     -0.030620     -0.032648
      2.14354     -0.88617      2.30885         0.017915      0.013660     -0.075432
      3.38806      1.18142      3.43657         0.015774     -0.030527      0.002205
      3.67612      0.90985      6.64795        -0.017762     -0.024229     -0.072535
      4.52991      3.41058      7.00523         0.024404     -0.032905      0.021861
     -4.66960     -1.76109      8.18388         0.057489     -0.049116     -0.034942
     -1.88761     -0.26783      8.22084         0.087687     -0.055280     -0.031884
     -1.89657     -0.29763     11.39414         0.039655     -0.045834     -0.016159
     -0.73754      5.09288      6.41152         0.028813     -0.026339     -0.022175
     -0.61179      2.00375      6.50776        -0.005793     -0.029819      0.008174
     -0.59227      2.02662      3.38124        -0.026071     -0.048512      0.001925
      0.68412     -1.93276      8.24436         0.070861     -0.047342     -0.008470
      0.71501     -1.91780     11.46089         0.025114     -0.032539      0.025896
      0.87493     -4.99347      8.33803         0.022653     -0.047039     -0.015893
      2.04804      0.27977      3.43852         0.007179     -0.013330     -0.029939
      4.91299      1.89251      6.49737        -0.007004     -0.036783     -0.015983
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -318.94213631 eV

  ML energy  without entropy=     -318.94213631  ML energy(sigma->0) =     -318.94213631

      MLFF:  cpu time      0.0099: real time      0.0209
     LOOP+:  cpu time      0.0099: real time      0.0209

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   1.20471921


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.81023   -16.16885   -14.31996    -2.42489    -1.09844    -0.30304
  in kB     -27.50071   -32.19750   -28.51574    -4.82876    -2.18735    -0.60346
  external pressure =      -29.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 282764.40 kB
  total pressure  = 282735.00 kB
  Total+kin. 57065.443  324853.491  466286.051  -95138.950  362167.608 -130748.060
  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)
 -----------------------------------------------------------------------------------
      2.08702      0.26903      6.53605         0.004740     -0.068155     -0.052929
     -3.32785      2.51009      9.33555        -0.784054     -0.844807      0.147915
      1.29613     -2.43307      4.69763        -0.027269     -0.051772      0.038177
      0.37838     -2.26671      5.25694         0.017215      0.161799      0.063472
      1.32212     -2.36785      3.61464         0.031043      0.115618      0.050418
      2.17641     -2.78049      5.23413         0.009568      0.117760      0.084252
     -5.10100     -1.64867      9.74737         0.075888     -0.019231     -0.032748
     -4.29404     -3.31000      7.85640         0.001464     -0.054049     -0.048705
     -3.36402     -0.85042      7.87753         0.027979      0.031869      0.042249
     -1.69635      0.07096      9.81579        -0.024127     -0.026790     -0.024217
     -1.75647      1.37474      2.46585        -0.026310     -0.058471      0.008107
     -1.68940      1.11505      7.38132        -0.005224      0.040548      0.086947
     -1.05326      1.90572      4.93623        -0.033681     -0.010146      0.004557
     -0.86088      3.56842      6.97639         0.032529     -0.018341     -0.020556
     -0.79781     -1.38988      7.79528         0.080107     -0.026505     -0.120268
     -0.59459     -1.08324     11.95582         0.039142     -0.007069      0.042652
     -3.92270      1.52580      9.32204         0.089027      1.446140      0.179422
      0.70785     -3.49365      7.73407         0.067519     -0.032342     -0.019963
      0.76291      5.64940      6.68621         0.037887     -0.044821     -0.015503
      0.78740      1.22204      3.10376        -0.014834     -0.031327      0.011828
      0.85367     -1.82652      9.85463        -0.059352     -0.035974      0.003564
      0.89527      1.52951      6.73848        -0.013899     -0.081558     -0.065037
      1.47207     -4.91874      9.83943         0.017536     -0.032110     -0.013527
      1.84634     -1.11400      7.53245         0.108507     -0.038677      0.046563
      1.84967     -0.49616      4.87943         0.024684      0.038115     -0.030428
     -2.08774      1.07537     12.24934        -0.019101     -0.016231     -0.075085
      2.03183     -1.25758     12.17073         0.054181     -0.033941     -0.038127
      2.14405     -0.88562      2.30639         0.015036      0.011901     -0.064218
      3.38843      1.18039      3.43712         0.014763     -0.025583     -0.003376
      3.67548      0.90916      6.64573        -0.013227     -0.022035     -0.067691
      4.53053      3.40965      7.00584         0.024355     -0.033495      0.019433
     -4.66784     -1.76229      8.18289         0.061211     -0.029299     -0.027033
     -1.88499     -0.26969      8.21986         0.047444     -0.026678     -0.014556
     -1.89535     -0.29893     11.39360         0.024059     -0.042669     -0.023803
     -0.73665      5.09228      6.41070         0.036135     -0.014374     -0.034919
     -0.61180      2.00288      6.50799        -0.006906     -0.028390      0.000839
     -0.59304      2.02529      3.38126        -0.025400     -0.039494      0.001417
      0.68624     -1.93418      8.24422         0.057688     -0.037559     -0.005721
      0.71575     -1.91866     11.46176         0.024672     -0.028845      0.022771
      0.87548     -4.99489      8.33762         0.023722     -0.049890     -0.017376
      2.04818      0.27915      3.43752         0.007406     -0.018316     -0.022138
      4.91266      1.89148      6.49696        -0.002121     -0.034806     -0.016661
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -318.96786025 eV

  ML energy  without entropy=     -318.96786025  ML energy(sigma->0) =     -318.96786025

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

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   1.45994531


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.81809   -16.19862   -14.33284    -2.42602    -1.12751    -0.30648
  in kB     -27.51636   -32.25678   -28.54139    -4.83100    -2.24525    -0.61030
  external pressure =      -29.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 282764.40 kB
  total pressure  = 282734.96 kB
  Total+kin. 57065.427  324853.432  466286.026  -95138.952  362167.550 -130748.067
  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)
 -----------------------------------------------------------------------------------
      2.08701      0.26909      6.53550         0.004582     -0.067895     -0.058968
     -3.32660      2.51199      9.33624        -0.779002     -0.826408      0.157373
      1.29369     -2.44137      4.69648        -0.053154     -0.137412      0.027271
      0.37804     -2.26706      5.25692         0.015516      0.159282      0.062381
      1.32219     -2.36793      3.61402         0.031821      0.115727      0.046369
      2.17641     -2.78103      5.23415         0.007893      0.112760      0.083511
     -5.10101     -1.64860      9.74743         0.075816     -0.018735     -0.032244
     -4.29407     -3.30994      7.85641         0.001151     -0.053586     -0.048591
     -3.36414     -0.85017      7.87766         0.027094      0.034088      0.043323
     -1.69658      0.07121      9.81582        -0.025796     -0.024657     -0.024010
     -1.75645      1.37480      2.46586        -0.026076     -0.057943      0.008260
     -1.68960      1.11530      7.38148        -0.006965      0.042496      0.088391
     -1.05327      1.90572      4.93623        -0.033751     -0.010154      0.004506
     -0.86102      3.56842      6.97644         0.031001     -0.018401     -0.020006
     -0.79788     -1.38980      7.79535         0.079587     -0.026407     -0.119864
     -0.59459     -1.08322     11.95578         0.039212     -0.006946      0.042544
     -3.92141      1.52748      9.32203         0.108160      1.470909      0.179247
      0.70794     -3.49357      7.73386         0.068519     -0.031718     -0.022202
      0.76290      5.64940      6.68621         0.037867     -0.044926     -0.015522
      0.78740      1.22224      3.10327        -0.014840     -0.029262      0.006776
      0.85365     -1.82653      9.85464        -0.059510     -0.036040      0.003722
      0.89522      1.52970      6.73890        -0.014166     -0.079635     -0.060784
      1.47211     -4.91869      9.83943         0.017986     -0.031576     -0.013597
      1.84634     -1.11391      7.53249         0.108508     -0.037970      0.046785
      1.85036     -0.49312      4.87993         0.030824      0.065933     -0.026489
     -2.08772      1.07549     12.24920        -0.018869     -0.015129     -0.076596
      2.03183     -1.25755     12.17075         0.054214     -0.033684     -0.037936
      2.14394     -0.88573      2.30675         0.013977      0.010876     -0.060853
      3.38860      1.18068      3.43643         0.016513     -0.022570     -0.010315
      3.67558      0.90923      6.64609        -0.012264     -0.021370     -0.064181
      4.53057      3.40969      7.00586         0.024742     -0.033112      0.019603
     -4.66786     -1.76229      8.18294         0.061199     -0.029267     -0.026623
     -1.88503     -0.26956      8.21990         0.047448     -0.025999     -0.014425
     -1.89538     -0.29893     11.39364         0.023850     -0.042892     -0.023441
     -0.73675      5.09239      6.41084         0.035156     -0.013355     -0.033623
     -0.61171      2.00286      6.50798        -0.005795     -0.028640      0.000610
     -0.59291      2.02523      3.38124        -0.023982     -0.040098      0.001165
      0.68628     -1.93407      8.24423         0.058331     -0.036546     -0.005574
      0.71575     -1.91866     11.46176         0.024835     -0.028871      0.022890
      0.87544     -4.99485      8.33764         0.023372     -0.049713     -0.017252
      2.04819      0.27939      3.43817         0.007436     -0.016067     -0.015372
      4.91263      1.89146      6.49700        -0.002438     -0.035091     -0.016258
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -318.96869606 eV

  ML energy  without entropy=     -318.96869606  ML energy(sigma->0) =     -318.96869606

      MLFF:  cpu time      0.0098: real time      0.0214
     LOOP+:  cpu time      0.0098: real time      0.0214

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   1.48573252
    curvature along the dimer direction:  -10.2558
    trial alpha (deg):    3.8935


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.78913   -16.13744   -14.32976    -2.39160    -1.12655    -0.30678
  in kB     -27.45869   -32.13494   -28.53526    -4.76246    -2.24334    -0.61091
  external pressure =      -29.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284297.01 kB
  total pressure  = 284267.63 kB
  Total+kin. 55220.441  331148.800  466433.654  -90605.196  366177.879 -126864.654
  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)
 -----------------------------------------------------------------------------------
      2.08701      0.26907      6.53548         0.004476     -0.068290     -0.059436
     -3.32698      2.51193      9.33636        -0.740488     -0.765498      0.158190
      1.29365     -2.44137      4.69653        -0.051718     -0.135676      0.024995
      0.37813     -2.26701      5.25688         0.011594      0.159881      0.064824
      1.32219     -2.36788      3.61413         0.031364      0.115181      0.044274
      2.17633     -2.78100      5.23410         0.010237      0.111214      0.085353
     -5.10101     -1.64861      9.74742         0.075810     -0.018666     -0.032468
     -4.29407     -3.30995      7.85641         0.001169     -0.053334     -0.048584
     -3.36412     -0.85019      7.87765         0.026871      0.034242      0.043423
     -1.69655      0.07119      9.81581        -0.026062     -0.024734     -0.023979
     -1.75645      1.37480      2.46587        -0.026125     -0.057964      0.008230
     -1.68958      1.11527      7.38147        -0.006741      0.042683      0.088155
     -1.05327      1.90571      4.93623        -0.033674     -0.010167      0.004418
     -0.86102      3.56842      6.97644         0.031308     -0.018362     -0.020321
     -0.79787     -1.38984      7.79533         0.079764     -0.026603     -0.119905
     -0.59459     -1.08322     11.95580         0.039182     -0.006964      0.042561
     -3.92113      1.52784      9.32202         0.069909      1.410515      0.178423
      0.70794     -3.49358      7.73386         0.068519     -0.031757     -0.022095
      0.76290      5.64940      6.68621         0.037851     -0.044955     -0.015511
      0.78740      1.22224      3.10327        -0.014658     -0.029386      0.006960
      0.85365     -1.82653      9.85464        -0.059470     -0.036041      0.003820
      0.89523      1.52970      6.73890        -0.014009     -0.079786     -0.061015
      1.47211     -4.91869      9.83943         0.017960     -0.031631     -0.013485
      1.84634     -1.11392      7.53248         0.108533     -0.037854      0.046818
      1.85031     -0.49329      4.87987         0.031279      0.067344     -0.025604
     -2.08772      1.07548     12.24920        -0.019018     -0.015230     -0.076911
      2.03183     -1.25755     12.17075         0.054421     -0.033649     -0.037832
      2.14394     -0.88572      2.30673         0.014067      0.010860     -0.061043
      3.38860      1.18068      3.43644         0.016127     -0.022885     -0.010071
      3.67557      0.90922      6.64608        -0.012299     -0.021397     -0.064322
      4.53057      3.40969      7.00586         0.024746     -0.033133      0.019568
     -4.66785     -1.76229      8.18293         0.060948     -0.029931     -0.026797
     -1.88501     -0.26959      8.21988         0.047818     -0.025709     -0.014252
     -1.89537     -0.29894     11.39363         0.024162     -0.042836     -0.023471
     -0.73675      5.09238      6.41083         0.034939     -0.013783     -0.033131
     -0.61170      2.00286      6.50797        -0.006177     -0.028721      0.001026
     -0.59291      2.02523      3.38124        -0.024106     -0.040185      0.001160
      0.68629     -1.93408      8.24423         0.058243     -0.036868     -0.005887
      0.71576     -1.91866     11.46177         0.024737     -0.028945      0.022788
      0.87544     -4.99486      8.33764         0.023522     -0.049417     -0.017166
      2.04819      0.27938      3.43817         0.007394     -0.016456     -0.015429
      4.91263      1.89145      6.49700        -0.002404     -0.035105     -0.016271
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -318.96962445 eV

  ML energy  without entropy=     -318.96962445  ML energy(sigma->0) =     -318.96962445

      MLFF:  cpu time      0.0099: real time      0.0184
     LOOP+:  cpu time      0.0099: real time      0.0184

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   1.42347281
    dimer rotated by (deg.):    0.6451
    curvature along the dimer direction:  -10.2716


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.71953   -15.88573   -14.32742    -2.22856    -1.09613    -0.29337
  in kB     -27.32009   -31.63371   -28.53060    -4.43779    -2.18275    -0.58420
  external pressure =      -29.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 282999.72 kB
  total pressure  = 282970.56 kB
  Total+kin. 56613.934  325948.537  466349.217  -94530.811  362870.891 -130289.834
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08704      0.26870      6.53579         0.005082     -0.066426     -0.050184
     -3.32953      2.50941      9.33620        -0.601759     -0.538243      0.153859
      1.29612     -2.43284      4.69787        -0.025922     -0.043771      0.039735
      0.37849     -2.26594      5.25725         0.017051      0.158669      0.061868
      1.32227     -2.36729      3.61490         0.029352      0.110922      0.050355
      2.17645     -2.77991      5.23451         0.008850      0.113943      0.083387
     -5.10064     -1.64873      9.74721         0.074569     -0.019632     -0.032843
     -4.29405     -3.31023      7.85618         0.002150     -0.052247     -0.048233
     -3.36385     -0.85032      7.87771         0.026530      0.031996      0.041202
     -1.69639      0.07078      9.81566        -0.024112     -0.026498     -0.022888
     -1.75659      1.37448      2.46588        -0.025822     -0.058152      0.008272
     -1.68940      1.11519      7.38170        -0.005080      0.040392      0.085560
     -1.05339      1.90568      4.93626        -0.034004     -0.010296      0.003889
     -0.86073      3.56835      6.97628         0.034085     -0.017306     -0.021893
     -0.79745     -1.39007      7.79467         0.077890     -0.023154     -0.117265
     -0.59443     -1.08328     11.95608         0.038471     -0.006413      0.040613
     -3.92448      1.52926      9.32288        -0.086492      1.140763      0.171152
      0.70813     -3.49384      7.73400         0.066913     -0.032416     -0.019126
      0.76307      5.64923      6.68612         0.037990     -0.045487     -0.014723
      0.78733      1.22189      3.10387        -0.014840     -0.031390      0.011314
      0.85341     -1.82667      9.85467        -0.059235     -0.035976      0.003524
      0.89523      1.52915      6.73814        -0.014394     -0.081464     -0.064154
      1.47212     -4.91887      9.83937         0.018116     -0.032258     -0.013517
      1.84683     -1.11417      7.53267         0.107159     -0.038567      0.045763
      1.84971     -0.49623      4.87925         0.023869      0.033853     -0.030005
     -2.08784      1.07529     12.24898        -0.019118     -0.016559     -0.074863
      2.03209     -1.25771     12.17059         0.054411     -0.034107     -0.037920
      2.14413     -0.88554      2.30604         0.015637      0.011262     -0.063200
      3.38848      1.18024      3.43717         0.014681     -0.025160     -0.004157
      3.67539      0.90905      6.64540        -0.012564     -0.021723     -0.067104
      4.53063      3.40950      7.00594         0.024473     -0.033217      0.018977
     -4.66757     -1.76245      8.18275         0.058762     -0.032174     -0.027729
     -1.88468     -0.26991      8.21974         0.049577     -0.026935     -0.015734
     -1.89519     -0.29913     11.39350         0.024925     -0.042487     -0.021831
     -0.73650      5.09220      6.41056         0.034631     -0.016465     -0.032105
     -0.61182      2.00275      6.50801        -0.007318     -0.027679      0.001249
     -0.59317      2.02510      3.38127        -0.025088     -0.039975      0.001575
      0.68654     -1.93438      8.24420         0.056846     -0.037148     -0.006871
      0.71586     -1.91879     11.46188         0.024018     -0.029216      0.021109
      0.87557     -4.99511      8.33755         0.023821     -0.047797     -0.017132
      2.04821      0.27905      3.43737         0.007737     -0.016769     -0.023215
      4.91263      1.89132      6.49689        -0.001850     -0.034691     -0.016707
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -318.97530939 eV

  ML energy  without entropy=     -318.97530939  ML energy(sigma->0) =     -318.97530939

      MLFF:  cpu time      0.0097: real time      0.0149
     LOOP+:  cpu time      0.0097: real time      0.0149

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   1.15676888


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.20687   -14.35441   -14.39292    -1.11946    -1.08450    -0.23735
  in kB     -26.29921   -28.58435   -28.66104    -2.22922    -2.15960    -0.47264
  external pressure =      -27.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 282999.72 kB
  total pressure  = 282971.88 kB
  Total+kin. 56614.955  325951.587  466349.087  -94528.602  362870.914 -130289.722
  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)
 -----------------------------------------------------------------------------------
      2.08713      0.26691      6.53442         0.006903     -0.057220     -0.035403
     -3.33850      2.50577      9.33964         0.458318      1.189088      0.186600
      1.29611     -2.43166      4.69914        -0.018121      0.000279      0.048361
      0.37909     -2.26184      5.25887         0.017001      0.142362      0.052904
      1.32304     -2.36433      3.61631         0.020424      0.086025      0.050767
      2.17670     -2.77682      5.23654         0.003642      0.093296      0.077930
     -5.09873     -1.64905      9.74636         0.067807     -0.021130     -0.033368
     -4.29411     -3.31147      7.85502         0.005818     -0.042838     -0.045735
     -3.36295     -0.84978      7.87866         0.018665      0.033677      0.036449
     -1.69666      0.06984      9.81499        -0.026121     -0.023358     -0.016302
     -1.75723      1.37309      2.46604        -0.023202     -0.056471      0.009151
     -1.68943      1.11592      7.38371        -0.005145      0.039716      0.079297
     -1.05405      1.90549      4.93640        -0.035672     -0.011073      0.000186
     -0.85996      3.56798      6.97569         0.041777     -0.012020     -0.028398
     -0.79549     -1.39109      7.79143         0.065855     -0.004926     -0.101056
     -0.59357     -1.08351     11.95745         0.034953     -0.003011      0.029778
     -3.93400      1.54774      9.32742        -1.104001     -0.589465      0.126376
      0.70966     -3.49482      7.73360         0.063648     -0.033009     -0.015598
      0.76395      5.64834      6.68564         0.038386     -0.048953     -0.010766
      0.78696      1.22111      3.10443        -0.014912     -0.031792      0.008629
      0.85207     -1.82751      9.85489        -0.058654     -0.035978      0.003212
      0.89503      1.52719      6.73632        -0.017030     -0.080998     -0.059454
      1.47241     -4.91960      9.83907         0.021248     -0.033046     -0.013427
      1.84945     -1.11509      7.53383         0.099833     -0.037931      0.041403
      1.84994     -0.49662      4.87829         0.019309      0.010445     -0.027833
     -2.08836      1.07484     12.24708        -0.019333     -0.018007     -0.074051
      2.03347     -1.25842     12.16980         0.055704     -0.034781     -0.036641
      2.14453     -0.88515      2.30419         0.018871      0.007754     -0.057729
      3.38880      1.17947      3.43745         0.014273     -0.022915     -0.008343
      3.67495      0.90849      6.64362        -0.009016     -0.020049     -0.063982
      4.53118      3.40870      7.00643         0.025106     -0.031704      0.016541
     -4.66610     -1.76331      8.18200         0.046276     -0.046061     -0.031030
     -1.88298     -0.27105      8.21914         0.059019     -0.026637     -0.021009
     -1.89438     -0.30019     11.39298         0.028586     -0.040504     -0.012623
     -0.73568      5.09176      6.40978         0.026757     -0.026871     -0.017623
     -0.61192      2.00204      6.50812        -0.010170     -0.023884      0.003980
     -0.59381      2.02406      3.38130        -0.023398     -0.042468      0.002397
      0.68813     -1.93545      8.24407         0.052457     -0.035153     -0.013109
      0.71646     -1.91950     11.46252         0.020608     -0.031121      0.012279
      0.87609     -4.99631      8.33717         0.024315     -0.036684     -0.016543
      2.04836      0.27854      3.43661         0.009636     -0.008504     -0.029283
      4.91246      1.89048      6.49651        -0.000419     -0.034083     -0.016932
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -318.99267893 eV

  ML energy  without entropy=     -318.99267893  ML energy(sigma->0) =     -318.99267893

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

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   1.28794581


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.20983   -14.36974   -14.40575    -1.11412    -1.11185    -0.23986
  in kB     -26.30511   -28.61488   -28.68659    -2.21857    -2.21406    -0.47764
  external pressure =      -27.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 282999.72 kB
  total pressure  = 282971.86 kB
  Total+kin. 56614.949  325951.556  466349.061  -94528.591  362870.860 -130289.727
  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)
 -----------------------------------------------------------------------------------
      2.08712      0.26696      6.53387         0.006730     -0.057049     -0.041519
     -3.33731      2.50767      9.34035         0.469716      1.219378      0.197676
      1.29367     -2.43996      4.69800        -0.043741     -0.083361      0.037838
      0.37875     -2.26218      5.25884         0.015538      0.139757      0.051696
      1.32311     -2.36441      3.61571         0.021067      0.085747      0.047139
      2.17669     -2.77736      5.23656         0.001881      0.088059      0.077173
     -5.09874     -1.64898      9.74641         0.067710     -0.020739     -0.032891
     -4.29414     -3.31142      7.85504         0.005504     -0.042356     -0.045623
     -3.36307     -0.84952      7.87880         0.017766      0.035747      0.037462
     -1.69689      0.07009      9.81502        -0.027625     -0.021331     -0.016032
     -1.75721      1.37314      2.46605        -0.022973     -0.055946      0.009302
     -1.68963      1.11617      7.38386        -0.006677      0.041687      0.080583
     -1.05406      1.90549      4.93640        -0.035725     -0.011091      0.000119
     -0.86011      3.56798      6.97575         0.040322     -0.012090     -0.027935
     -0.79555     -1.39103      7.79149         0.065344     -0.004833     -0.100635
     -0.59357     -1.08349     11.95742         0.035019     -0.002890      0.029674
     -3.93266      1.54947      9.32741        -1.091994     -0.576805      0.124435
      0.70976     -3.49474      7.73339         0.064628     -0.032450     -0.017902
      0.76394      5.64834      6.68564         0.038395     -0.049100     -0.010761
      0.78696      1.22131      3.10394        -0.014948     -0.029699      0.003571
      0.85205     -1.82751      9.85491        -0.058805     -0.036048      0.003388
      0.89498      1.52737      6.73673        -0.017283     -0.079084     -0.055210
      1.47244     -4.91956      9.83907         0.021700     -0.032513     -0.013485
      1.84944     -1.11500      7.53388         0.099841     -0.037215      0.041623
      1.85062     -0.49361      4.87878         0.025342      0.037917     -0.024103
     -2.08833      1.07495     12.24694        -0.019089     -0.016910     -0.075577
      2.03347     -1.25840     12.16982         0.055756     -0.034526     -0.036446
      2.14443     -0.88526      2.30454         0.017899      0.006861     -0.054531
      3.38897      1.17976      3.43676         0.016014     -0.019913     -0.015251
      3.67505      0.90856      6.64397        -0.008045     -0.019393     -0.060476
      4.53122      3.40874      7.00644         0.025497     -0.031315      0.016708
     -4.66611     -1.76331      8.18205         0.046227     -0.046171     -0.030656
     -1.88302     -0.27092      8.21918         0.059057     -0.025907     -0.020857
     -1.89441     -0.30019     11.39302         0.028465     -0.040768     -0.012201
     -0.73578      5.09187      6.40992         0.025700     -0.025919     -0.016215
     -0.61183      2.00203      6.50811        -0.009045     -0.024128      0.003764
     -0.59367      2.02401      3.38128        -0.021992     -0.043090      0.002153
      0.68817     -1.93534      8.24408         0.053123     -0.034180     -0.013051
      0.71647     -1.91950     11.46253         0.020758     -0.031163      0.012380
      0.87605     -4.99627      8.33719         0.023997     -0.036474     -0.016369
      2.04836      0.27879      3.43726         0.009682     -0.006323     -0.022423
      4.91243      1.89045      6.49656        -0.000736     -0.034377     -0.016535
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -318.99338973 eV

  ML energy  without entropy=     -318.99338973  ML energy(sigma->0) =     -318.99338973

      MLFF:  cpu time      0.0102: real time      0.0192
     LOOP+:  cpu time      0.0102: real time      0.0192

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   1.32158715
    curvature along the dimer direction:  -10.0866
    trial alpha (deg):    3.9940


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.23098   -14.43016   -14.40277    -1.15473    -1.11231    -0.24214
  in kB     -26.34723   -28.73519   -28.68064    -2.29944    -2.21497    -0.48219
  external pressure =      -27.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 281688.04 kB
  total pressure  = 281660.12 kB
  Total+kin. 54578.627  326138.010  464263.718  -92421.939  361293.515 -130437.322
  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)
 -----------------------------------------------------------------------------------
      2.08712      0.26695      6.53384         0.006596     -0.057460     -0.042075
     -3.33734      2.50822      9.34054         0.428183      1.149550      0.196016
      1.29363     -2.43994      4.69805        -0.041750     -0.084611      0.035455
      0.37885     -2.26214      5.25880         0.011159      0.141207      0.054681
      1.32310     -2.36438      3.61583         0.020984      0.086291      0.044674
      2.17661     -2.77735      5.23651         0.003988      0.087768      0.078932
     -5.09874     -1.64899      9.74641         0.067772     -0.020811     -0.032860
     -4.29414     -3.31142      7.85503         0.005478     -0.042600     -0.045666
     -3.36306     -0.84955      7.87878         0.017908      0.035895      0.037624
     -1.69685      0.07006      9.81502        -0.028021     -0.021179     -0.016223
     -1.75721      1.37314      2.46605        -0.023062     -0.055974      0.009245
     -1.68960      1.11614      7.38385        -0.006746      0.041727      0.080759
     -1.05406      1.90549      4.93640        -0.035699     -0.011113      0.000192
     -0.86010      3.56798      6.97574         0.040095     -0.012300     -0.027622
     -0.79555     -1.39106      7.79148         0.065673     -0.005100     -0.100742
     -0.59357     -1.08350     11.95743         0.035152     -0.002971      0.029778
     -3.93274      1.54923      9.32732        -1.049867     -0.509737      0.125570
      0.70976     -3.49475      7.73338         0.064727     -0.032230     -0.017971
      0.76395      5.64833      6.68564         0.038346     -0.049103     -0.010766
      0.78696      1.22131      3.10393        -0.014521     -0.029953      0.003785
      0.85205     -1.82751      9.85491        -0.058776     -0.036071      0.003259
      0.89500      1.52737      6.73674        -0.017068     -0.079250     -0.055407
      1.47245     -4.91955      9.83907         0.021670     -0.032542     -0.013396
      1.84945     -1.11501      7.53387         0.099997     -0.037085      0.041634
      1.85058     -0.49376      4.87872         0.026117      0.040487     -0.022796
     -2.08833      1.07495     12.24693        -0.019042     -0.016945     -0.075532
      2.03347     -1.25840     12.16982         0.055734     -0.034556     -0.036477
      2.14443     -0.88525      2.30452         0.017752      0.006926     -0.054423
      3.38897      1.17976      3.43677         0.015637     -0.020165     -0.014974
      3.67505      0.90855      6.64396        -0.008205     -0.019479     -0.060627
      4.53122      3.40874      7.00644         0.025472     -0.031433      0.016670
     -4.66611     -1.76332      8.18204         0.046438     -0.045694     -0.030515
     -1.88300     -0.27095      8.21917         0.058293     -0.025169     -0.020343
     -1.89440     -0.30020     11.39303         0.028170     -0.040664     -0.012694
     -0.73578      5.09186      6.40992         0.026049     -0.025604     -0.016745
     -0.61182      2.00202      6.50811        -0.009134     -0.024261      0.003709
     -0.59367      2.02401      3.38128        -0.022122     -0.042889      0.002056
      0.68818     -1.93535      8.24408         0.052874     -0.034212     -0.012891
      0.71647     -1.91950     11.46253         0.020842     -0.031109      0.012446
      0.87606     -4.99628      8.33719         0.024040     -0.036605     -0.016419
      2.04836      0.27877      3.43727         0.009514     -0.006666     -0.022844
      4.91243      1.89045      6.49656        -0.000647     -0.034307     -0.016480
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -318.99427052 eV

  ML energy  without entropy=     -318.99427052  ML energy(sigma->0) =     -318.99427052

      MLFF:  cpu time      0.0162: real time      0.0165
     LOOP+:  cpu time      0.0162: real time      0.0165

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   1.24226720
    dimer rotated by (deg.):    0.6248
    curvature along the dimer direction:  -10.1021


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.33599   -14.62235   -14.40728    -1.25664    -1.08919    -0.23355
  in kB     -26.55635   -29.11790   -28.68963    -2.50238    -2.16893    -0.46508
  external pressure =      -28.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 282796.54 kB
  total pressure  = 282768.41 kB
  Total+kin. 56162.454  326078.898  466063.891  -94139.861  362698.850 -130212.654
  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)
 -----------------------------------------------------------------------------------
      2.08716      0.26658      6.53419         0.006963     -0.056735     -0.034750
     -3.33860      2.50788      9.34045         0.286646      0.905144      0.181116
      1.29611     -2.43139      4.69941        -0.017901     -0.001943      0.047291
      0.37920     -2.26104      5.25918         0.016219      0.141827      0.052687
      1.32318     -2.36379      3.61659         0.020573      0.085725      0.050423
      2.17674     -2.77625      5.23695         0.003870      0.093501      0.077692
     -5.09836     -1.64913      9.74618         0.066659     -0.022244     -0.032276
     -4.29411     -3.31171      7.85478         0.006303     -0.043224     -0.045263
     -3.36280     -0.84964      7.87886         0.018142      0.033033      0.035537
     -1.69674      0.06967      9.81487        -0.026611     -0.022220     -0.015885
     -1.75736      1.37280      2.46608        -0.022834     -0.056077      0.009132
     -1.68944      1.11609      7.38411        -0.005380      0.040397      0.078393
     -1.05421      1.90545      4.93642        -0.036106     -0.011194      0.000590
     -0.85977      3.56791      6.97556         0.040887     -0.012713     -0.026963
     -0.79511     -1.39123      7.79083         0.065250     -0.002943     -0.098651
     -0.59339     -1.08355     11.95768         0.034773     -0.002575      0.028168
     -3.93753      1.54864      9.32823        -0.923585     -0.320045      0.127613
      0.70998     -3.49501      7.73353         0.063173     -0.032026     -0.015822
      0.76414      5.64813      6.68555         0.038336     -0.049535     -0.009970
      0.78688      1.22094      3.10452        -0.015127     -0.031380      0.007963
      0.85178     -1.82768      9.85493        -0.058488     -0.036025      0.002546
      0.89497      1.52678      6.73597        -0.018134     -0.080308     -0.058182
      1.47248     -4.91976      9.83901         0.021619     -0.033074     -0.013681
      1.84998     -1.11528      7.53406         0.098592     -0.037870      0.041021
      1.85000     -0.49669      4.87811         0.020523      0.013760     -0.027079
     -2.08846      1.07474     12.24669        -0.018367     -0.017926     -0.072018
      2.03375     -1.25858     12.16963         0.054732     -0.035185     -0.037079
      2.14463     -0.88509      2.30384         0.019005      0.006919     -0.056708
      3.38886      1.17932      3.43748         0.014864     -0.021637     -0.009206
      3.67488      0.90837      6.64326        -0.008441     -0.019651     -0.063169
      4.53130      3.40853      7.00652         0.025103     -0.031652      0.015978
     -4.66582     -1.76351      8.18185         0.046397     -0.043690     -0.030524
     -1.88265     -0.27124      8.21903         0.054834     -0.024014     -0.019222
     -1.89422     -0.30040     11.39290         0.027245     -0.040202     -0.013184
     -0.73553      5.09165      6.40965         0.027177     -0.024908     -0.018900
     -0.61195      2.00191      6.50814        -0.009502     -0.024073      0.002818
     -0.59394      2.02385      3.38131        -0.022709     -0.041748      0.001855
      0.68843     -1.93565      8.24403         0.051379     -0.033188     -0.012737
      0.71658     -1.91965     11.46262         0.020691     -0.030942      0.011475
      0.87621     -4.99653      8.33709         0.023758     -0.036505     -0.016312
      2.04839      0.27846      3.43644         0.009426     -0.009095     -0.027862
      4.91244      1.89031      6.49643         0.000047     -0.033757     -0.016854
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -318.99932215 eV

  ML energy  without entropy=     -318.99932215  ML energy(sigma->0) =     -318.99932215

      MLFF:  cpu time      0.0182: real time      0.0184
     LOOP+:  cpu time      0.0182: real time      0.0184

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.98575998


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.16037   -16.23013   -14.51356    -2.09879    -1.11402    -0.20856
  in kB     -28.19796   -32.31952   -28.90127    -4.17938    -2.21837    -0.41532
  external pressure =      -29.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 282796.54 kB
  total pressure  = 282766.73 kB
  Total+kin. 56160.812  326075.696  466063.679  -94141.538  362698.800 -130212.605
  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)
 -----------------------------------------------------------------------------------
      2.08733      0.26449      6.53276         0.007287     -0.053720     -0.030638
     -3.33919      2.52090      9.34541        -0.755553     -0.773070      0.150253
      1.29609     -2.42974      4.70110        -0.016405     -0.013752      0.041130
      0.37989     -2.25609      5.26109         0.012292      0.138618      0.050756
      1.32401     -2.36046      3.61836         0.021412      0.083854      0.048994
      2.17697     -2.77268      5.23949         0.003959      0.094364      0.075523
     -5.09604     -1.64965      9.74510         0.059594     -0.029003     -0.025480
     -4.29407     -3.31320      7.85332         0.009397     -0.045602     -0.042362
     -3.36188     -0.84881      7.88004         0.015122      0.028845      0.029767
     -1.69726      0.06864      9.81415        -0.029610     -0.015049     -0.013284
     -1.75815      1.37102      2.46631        -0.020510     -0.053641      0.008974
     -1.68951      1.11714      7.38664        -0.005842      0.044446      0.072319
     -1.05518      1.90516      4.93653        -0.038810     -0.011889      0.003048
     -0.85863      3.56747      6.97475         0.034696     -0.017180     -0.017412
     -0.79279     -1.39206      7.78709         0.061120      0.009574     -0.083674
     -0.59229     -1.08375     11.95909         0.033671      0.000139      0.018218
     -3.95941      1.55421      9.33326         0.173867      1.266069      0.135091
      0.71195     -3.49618      7.73305         0.060299     -0.025973     -0.018033
      0.76530      5.64682      6.68506         0.037951     -0.053099     -0.005074
      0.78641      1.21992      3.10510        -0.016479     -0.028901      0.003866
      0.85001     -1.82877      9.85513        -0.057546     -0.036273     -0.001708
      0.89461      1.52423      6.73379        -0.025054     -0.076001     -0.050242
      1.47297     -4.92075      9.83861         0.023951     -0.033247     -0.015318
      1.85324     -1.11648      7.53547         0.090694     -0.037571      0.038504
      1.85036     -0.49711      4.87698         0.027895      0.033468     -0.022697
     -2.08910      1.07416     12.24431        -0.012425     -0.017112     -0.059829
      2.03551     -1.25957     12.16856         0.048731     -0.037626     -0.039710
      2.14519     -0.88468      2.30167         0.019722      0.001406     -0.050165
      3.38926      1.17842      3.43763         0.018594     -0.013702     -0.014646
      3.67442      0.90768      6.64106        -0.004844     -0.017169     -0.058125
      4.53203      3.40752      7.00710         0.025089     -0.031292      0.012497
     -4.66412     -1.76476      8.18088         0.047137     -0.028463     -0.027199
     -1.88062     -0.27245      8.21830         0.028980     -0.008045     -0.008343
     -1.89324     -0.30172     11.39234         0.018496     -0.037704     -0.017217
     -0.73456      5.09096      6.40883         0.029801     -0.012369     -0.027118
     -0.61217      2.00107      6.50828        -0.005739     -0.025269     -0.004090
     -0.59474      2.02253      3.38137        -0.018451     -0.037280     -0.001453
      0.69029     -1.93692      8.24376         0.044966     -0.021128     -0.010321
      0.71730     -1.92058     11.46326         0.021246     -0.029792      0.006473
      0.87692     -4.99790      8.33659         0.020157     -0.035462     -0.015666
      2.04863      0.27795      3.43543         0.008236     -0.012646     -0.019264
      4.91232      1.88923      6.49593         0.002905     -0.031755     -0.016343
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.01869053 eV

  ML energy  without entropy=     -319.01869053  ML energy(sigma->0) =     -319.01869053

      MLFF:  cpu time      0.0148: real time      0.0266
     LOOP+:  cpu time      0.0148: real time      0.0266

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   1.28507210


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.16916   -16.26114   -14.52746    -2.10246    -1.14307    -0.21250
  in kB     -28.21545   -32.38127   -28.92895    -4.18668    -2.27623    -0.42316
  external pressure =      -29.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 282796.54 kB
  total pressure  = 282766.69 kB
  Total+kin. 56160.795  326075.634  466063.651  -94141.545  362698.742 -130212.612
  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)
 -----------------------------------------------------------------------------------
      2.08731      0.26454      6.53220         0.007121     -0.053509     -0.036769
     -3.33800      2.52288      9.34615        -0.750396     -0.752605      0.159677
      1.29364     -2.43804      4.69997        -0.042874     -0.100100      0.030581
      0.37958     -2.25642      5.26105         0.010865      0.136327      0.049607
      1.32408     -2.36053      3.61778         0.022116      0.083849      0.045313
      2.17695     -2.77321      5.23950         0.002054      0.089289      0.074738
     -5.09605     -1.64959      9.74515         0.059528     -0.028559     -0.024992
     -4.29410     -3.31315      7.85333         0.009083     -0.045146     -0.042257
     -3.36200     -0.84857      7.88016         0.014277      0.031002      0.030808
     -1.69749      0.06889      9.81419        -0.031187     -0.012952     -0.013077
     -1.75812      1.37107      2.46633        -0.020289     -0.053124      0.009121
     -1.68970      1.11738      7.38679        -0.007556      0.046404      0.073770
     -1.05518      1.90516      4.93653        -0.038872     -0.011917      0.003017
     -0.85878      3.56748      6.97480         0.033199     -0.017246     -0.016894
     -0.79285     -1.39199      7.78715         0.060624      0.009641     -0.083279
     -0.59229     -1.08373     11.95906         0.033748      0.000258      0.018124
     -3.95808      1.55591      9.33324         0.193265      1.290306      0.134977
      0.71204     -3.49610      7.73284         0.061268     -0.025356     -0.020330
      0.76529      5.64682      6.68506         0.037952     -0.053224     -0.005101
      0.78640      1.22012      3.10461        -0.016495     -0.026835     -0.001198
      0.84999     -1.82878      9.85515        -0.057702     -0.036347     -0.001562
      0.89456      1.52442      6.73421        -0.025313     -0.074089     -0.045981
      1.47301     -4.92070      9.83861         0.024403     -0.032707     -0.015380
      1.85323     -1.11639      7.53551         0.090707     -0.036898      0.038677
      1.85104     -0.49412      4.87746         0.033926      0.061118     -0.019175
     -2.08908      1.07428     12.24417        -0.012210     -0.016020     -0.061372
      2.03551     -1.25955     12.16858         0.048780     -0.037364     -0.039514
      2.14508     -0.88479      2.30202         0.018671      0.000401     -0.046851
      3.38944      1.17871      3.43694         0.020349     -0.010690     -0.021595
      3.67452      0.90776      6.64141        -0.003872     -0.016530     -0.054613
      4.53207      3.40756      7.00712         0.025478     -0.030912      0.012660
     -4.66413     -1.76476      8.18092         0.047139     -0.028467     -0.026798
     -1.88065     -0.27232      8.21834         0.029045     -0.007428     -0.008231
     -1.89327     -0.30172     11.39238         0.018311     -0.037943     -0.016866
     -0.73466      5.09106      6.40897         0.028832     -0.011393     -0.025832
     -0.61207      2.00105      6.50827        -0.004622     -0.025520     -0.004317
     -0.59460      2.02247      3.38135        -0.017063     -0.037877     -0.001707
      0.69034     -1.93681      8.24377         0.045622     -0.020128     -0.010176
      0.71731     -1.92059     11.46326         0.021414     -0.029829      0.006584
      0.87688     -4.99787      8.33660         0.019840     -0.035281     -0.015554
      2.04864      0.27819      3.43609         0.008236     -0.010554     -0.012294
      4.91228      1.88920      6.49597         0.002599     -0.032045     -0.015939
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.01926848 eV

  ML energy  without entropy=     -319.01926848  ML energy(sigma->0) =     -319.01926848

      MLFF:  cpu time      0.0164: real time      0.0166
     LOOP+:  cpu time      0.0165: real time      0.0166

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   1.31166306
    curvature along the dimer direction:  -10.3646
    trial alpha (deg):    3.5537


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.14233   -16.20963   -14.52466    -2.07165    -1.14275    -0.21318
  in kB     -28.16203   -32.27869   -28.92336    -4.12533    -2.27558    -0.42451
  external pressure =      -29.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284200.10 kB
  total pressure  = 284170.31 kB
  Total+kin. 54392.803  332919.543  465198.579  -89125.430  366788.813 -124893.675
  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)
 -----------------------------------------------------------------------------------
      2.08731      0.26453      6.53218         0.007006     -0.053938     -0.037384
     -3.33835      2.52287      9.34623        -0.715365     -0.700603      0.160473
      1.29359     -2.43804      4.70003        -0.040788     -0.098822      0.027497
      0.37967     -2.25637      5.26101         0.006621      0.137058      0.052288
      1.32408     -2.36050      3.61789         0.021684      0.083460      0.043660
      2.17687     -2.77319      5.23946         0.004134      0.087933      0.076481
     -5.09605     -1.64960      9.74515         0.059535     -0.028489     -0.025203
     -4.29410     -3.31315      7.85333         0.009088     -0.044952     -0.042261
     -3.36198     -0.84859      7.88015         0.014091      0.031204      0.030944
     -1.69745      0.06886      9.81418        -0.031500     -0.012972     -0.013118
     -1.75812      1.37107      2.46633        -0.020338     -0.053144      0.009110
     -1.68969      1.11736      7.38678        -0.007438      0.046539      0.073660
     -1.05518      1.90516      4.93653        -0.038827     -0.011917      0.002907
     -0.85878      3.56747      6.97480         0.033452     -0.017279     -0.017125
     -0.79284     -1.39202      7.78714         0.060809      0.009451     -0.083337
     -0.59229     -1.08374     11.95907         0.033754      0.000219      0.018140
     -3.95781      1.55622      9.33324         0.158626      1.238312      0.134216
      0.71204     -3.49611      7.73283         0.061282     -0.025405     -0.020245
      0.76529      5.64681      6.68506         0.037939     -0.053256     -0.005110
      0.78641      1.22012      3.10461        -0.016334     -0.026945     -0.001002
      0.85000     -1.82878      9.85515        -0.057659     -0.036347     -0.001466
      0.89457      1.52442      6.73420        -0.025157     -0.074243     -0.046195
      1.47301     -4.92070      9.83860         0.024395     -0.032743     -0.015308
      1.85324     -1.11640      7.53550         0.090729     -0.036788      0.038704
      1.85099     -0.49429      4.87739         0.034372      0.062453     -0.017554
     -2.08908      1.07427     12.24417        -0.012326     -0.016091     -0.061663
      2.03551     -1.25955     12.16858         0.048941     -0.037340     -0.039439
      2.14508     -0.88479      2.30200         0.018797      0.000322     -0.047087
      3.38944      1.17871      3.43695         0.020000     -0.010991     -0.021348
      3.67452      0.90775      6.64140        -0.003919     -0.016558     -0.054747
      4.53207      3.40756      7.00712         0.025480     -0.030935      0.012631
     -4.66413     -1.76476      8.18092         0.046948     -0.028971     -0.026941
     -1.88063     -0.27235      8.21832         0.029237     -0.007030     -0.008008
     -1.89326     -0.30173     11.39238         0.018546     -0.037897     -0.016922
     -0.73466      5.09106      6.40896         0.028604     -0.011611     -0.025375
     -0.61207      2.00105      6.50826        -0.004935     -0.025610     -0.003976
     -0.59460      2.02247      3.38135        -0.017046     -0.038035     -0.001701
      0.69035     -1.93682      8.24377         0.045555     -0.020422     -0.010460
      0.71731     -1.92059     11.46327         0.021331     -0.029860      0.006524
      0.87688     -4.99788      8.33660         0.019843     -0.035092     -0.015452
      2.04863      0.27817      3.43609         0.008244     -0.010595     -0.012839
      4.91229      1.88920      6.49597         0.002589     -0.032069     -0.015971
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.02000262 eV

  ML energy  without entropy=     -319.02000262  ML energy(sigma->0) =     -319.02000262

      MLFF:  cpu time      0.0144: real time      0.0169
     LOOP+:  cpu time      0.0144: real time      0.0169

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   1.25562415
    dimer rotated by (deg.):    0.6496
    curvature along the dimer direction:  -10.3793


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.07513   -15.98934   -14.52060    -1.91675    -1.11315    -0.19965
  in kB     -28.02821   -31.84003   -28.91529    -3.81688    -2.21665    -0.39756
  external pressure =      -29.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283037.97 kB
  total pressure  = 283008.37 kB
  Total+kin. 55688.869  327401.413  465934.833  -93336.244  363502.289 -129404.052
  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)
 -----------------------------------------------------------------------------------
      2.08736      0.26416      6.53255         0.007602     -0.052062     -0.028495
     -3.34092      2.52052      9.34624        -0.586009     -0.505340      0.154537
      1.29608     -2.42953      4.70138        -0.015498     -0.007533      0.042373
      0.37999     -2.25527      5.26139         0.012069      0.136049      0.049453
      1.32414     -2.35993      3.61865         0.019922      0.079609      0.048882
      2.17700     -2.77210      5.23992         0.003171      0.090925      0.074722
     -5.09567     -1.64977      9.74493         0.058267     -0.029279     -0.025587
     -4.29405     -3.31346      7.85307         0.009974     -0.044304     -0.041718
     -3.36175     -0.84867      7.88022         0.014101      0.028635      0.028596
     -1.69738      0.06850      9.81405        -0.029674     -0.014671     -0.012316
     -1.75827      1.37072      2.46636        -0.020014     -0.053206      0.008928
     -1.68953      1.11734      7.38705        -0.006077      0.044108      0.070939
     -1.05536      1.90510      4.93655        -0.038767     -0.011967      0.002213
     -0.85844      3.56739      6.97462         0.035826     -0.016224     -0.018481
     -0.79241     -1.39212      7.78652         0.059394      0.012188     -0.080993
     -0.59210     -1.08378     11.95927         0.033489      0.000295      0.016715
     -3.96128      1.55754      9.33407         0.011838      0.998119      0.128174
      0.71228     -3.49636      7.73296         0.059284     -0.025479     -0.017395
      0.76550      5.64657      6.68499         0.037887     -0.053540     -0.004360
      0.78632      1.21975      3.10517        -0.016111     -0.029150      0.003478
      0.84970     -1.82897      9.85515        -0.057159     -0.036268     -0.002101
      0.89451      1.52381      6.73345        -0.024785     -0.076008     -0.049294
      1.47308     -4.92092      9.83853         0.024289     -0.033268     -0.015180
      1.85377     -1.11668      7.53570         0.089388     -0.037039      0.037542
      1.85045     -0.49711      4.87682         0.027234      0.029628     -0.022157
     -2.08920      1.07406     12.24394        -0.012448     -0.017251     -0.059173
      2.03580     -1.25975     12.16836         0.048485     -0.037661     -0.039610
      2.14529     -0.88464      2.30133         0.020130      0.001270     -0.048873
      3.38935      1.17829      3.43762         0.017992     -0.013378     -0.015365
      3.67436      0.90758      6.64070        -0.004696     -0.017057     -0.057414
      4.53216      3.40735      7.00719         0.025139     -0.030913      0.011896
     -4.66384     -1.76495      8.18072         0.045210     -0.030664     -0.027519
     -1.88034     -0.27259      8.21821         0.030331     -0.007882     -0.009136
     -1.89310     -0.30194     11.39225         0.019024     -0.037205     -0.015692
     -0.73439      5.09086      6.40869         0.028749     -0.014287     -0.024783
     -0.61221      2.00093      6.50828        -0.006502     -0.024429     -0.003659
     -0.59486      2.02231      3.38137        -0.018250     -0.037365     -0.001230
      0.69058     -1.93710      8.24371         0.043914     -0.021032     -0.011108
      0.71742     -1.92075     11.46334         0.020576     -0.029926      0.005406
      0.87703     -4.99812      8.33650         0.020519     -0.033692     -0.015448
      2.04867      0.27787      3.43528         0.008740     -0.011275     -0.020356
      4.91231      1.88905      6.49584         0.003448     -0.031471     -0.016410
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.02488148 eV

  ML energy  without entropy=     -319.02488148  ML energy(sigma->0) =     -319.02488148

      MLFF:  cpu time      0.0152: real time      0.0155
     LOOP+:  cpu time      0.0152: real time      0.0155

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   1.00638464


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.55892   -14.60457   -14.58175    -0.82825    -1.10622    -0.14426
  in kB     -27.00026   -29.08250   -29.03705    -1.64931    -2.20285    -0.28727
  external pressure =      -28.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283037.97 kB
  total pressure  = 283009.59 kB
  Total+kin. 55689.897  327404.171  465934.711  -93334.076  363502.303 -129403.941
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08755      0.26227      6.53135         0.009387     -0.042639     -0.016153
     -3.35075      2.51840      9.35098         0.458090      1.094568      0.181710
      1.29598     -2.42832      4.70293        -0.009797      0.029147      0.049778
      0.38057     -2.25063      5.26315         0.011574      0.121851      0.041691
      1.32490     -2.35693      3.62033         0.011521      0.055506      0.048936
      2.17719     -2.76880      5.24235        -0.002571      0.071056      0.069395
     -5.09358     -1.65044      9.74398         0.050907     -0.030376     -0.026180
     -4.29391     -3.31490      7.85168         0.013247     -0.037124     -0.038047
     -3.36102     -0.84784      7.88128         0.008209      0.027948      0.022437
     -1.69804      0.06770      9.81346        -0.031405     -0.011486     -0.007115
     -1.75899      1.36900      2.46661        -0.017226     -0.050773      0.008663
     -1.68963      1.11850      7.38943        -0.007743      0.042216      0.063730
     -1.05641      1.90479      4.93665        -0.038450     -0.012419     -0.002651
     -0.85733      3.56692      6.97392         0.041741     -0.011004     -0.024022
     -0.79028     -1.39249      7.78328         0.049374      0.027380     -0.065553
     -0.59104     -1.08390     11.96033         0.032520      0.001076      0.008217
     -3.97199      1.57653      9.33871        -0.985080     -0.610101      0.086770
      0.71418     -3.49737      7.73247         0.053480     -0.022796     -0.014523
      0.76665      5.64514      6.68464         0.037381     -0.055985     -0.000465
      0.78584      1.21878      3.10558        -0.014038     -0.030633      0.001315
      0.84795     -1.83006      9.85525        -0.055010     -0.036234     -0.004445
      0.89399      1.52136      6.73153        -0.023269     -0.076085     -0.043902
      1.47366     -4.92191      9.83811         0.026248     -0.033381     -0.014349
      1.85681     -1.11786      7.53700         0.081844     -0.033922      0.031983
      1.85098     -0.49709      4.87585         0.023283      0.007161     -0.019157
     -2.08973      1.07350     12.24181        -0.012646     -0.017806     -0.055645
      2.03744     -1.26080     12.16724         0.047127     -0.037656     -0.038887
      2.14587     -0.88438      2.29942         0.022471      0.000425     -0.041502
      3.38981      1.17757      3.43757         0.014580     -0.011540     -0.019471
      3.67403      0.90695      6.63867        -0.003848     -0.016413     -0.053371
      4.53291      3.40636      7.00768         0.025432     -0.028731      0.008470
     -4.66226     -1.76604      8.17981         0.034739     -0.041894     -0.028986
     -1.87879     -0.27340      8.21767         0.036607     -0.005730     -0.012938
     -1.89229     -0.30318     11.39171         0.021204     -0.033483     -0.008110
     -0.73345      5.09030      6.40786         0.022892     -0.024470     -0.011990
     -0.61241      2.00012      6.50831        -0.011396     -0.019624     -0.000746
     -0.59557      2.02108      3.38139        -0.017072     -0.037763      0.000017
      0.69224     -1.93811      8.24342         0.038069     -0.020669     -0.015661
      0.71810     -1.92167     11.46379         0.016818     -0.030594     -0.000667
      0.87770     -4.99937      8.33601         0.022546     -0.023679     -0.014914
      2.04891      0.27740      3.43441         0.011734     -0.003459     -0.026891
      4.91228      1.88803      6.49533         0.006526     -0.029865     -0.016769
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.04051434 eV

  ML energy  without entropy=     -319.04051434  ML energy(sigma->0) =     -319.04051434

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   1.20039360


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.56315   -14.62204   -14.59566    -0.82577    -1.13357    -0.14731
  in kB     -27.00868   -29.11728   -29.06475    -1.64438    -2.25732    -0.29335
  external pressure =      -28.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283037.97 kB
  total pressure  = 283009.57 kB
  Total+kin. 55689.889  327404.136  465934.683  -93334.072  363502.248 -129403.947
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08753      0.26231      6.53079         0.009204     -0.042520     -0.022374
     -3.34963      2.52038      9.35174         0.469710      1.126774      0.192697
      1.29352     -2.43662      4.70181        -0.036105     -0.055511      0.039594
      0.38027     -2.25095      5.26310         0.010371      0.119520      0.040442
      1.32496     -2.35700      3.61977         0.012075      0.055108      0.045696
      2.17715     -2.76934      5.24235        -0.004612      0.065744      0.068585
     -5.09358     -1.65038      9.74403         0.050827     -0.030014     -0.025722
     -4.29393     -3.31485      7.85170         0.012930     -0.036649     -0.037948
     -3.36113     -0.84759      7.88140         0.007349      0.029985      0.023437
     -1.69826      0.06794      9.81350        -0.032843     -0.009480     -0.006863
     -1.75897      1.36905      2.46662        -0.017008     -0.050261      0.008811
     -1.68982      1.11874      7.38958        -0.009282      0.044186      0.065058
     -1.05642      1.90479      4.93665        -0.038498     -0.012455     -0.002705
     -0.85748      3.56692      6.97398         0.040323     -0.011081     -0.023592
     -0.79035     -1.39243      7.78334         0.048888      0.027443     -0.065146
     -0.59104     -1.08388     11.96030         0.032598      0.001191      0.008127
     -3.97062      1.57828      9.33868        -0.972695     -0.597710      0.084928
      0.71428     -3.49729      7.73225         0.054426     -0.022248     -0.016897
      0.76664      5.64513      6.68464         0.037409     -0.056146     -0.000477
      0.78584      1.21898      3.10509        -0.014080     -0.028547     -0.003745
      0.84793     -1.83006      9.85526        -0.055159     -0.036312     -0.004282
      0.89394      1.52154      6.73195        -0.023514     -0.074189     -0.039651
      1.47370     -4.92187      9.83811         0.026703     -0.032839     -0.014407
      1.85681     -1.11777      7.53704         0.081862     -0.033244      0.032149
      1.85165     -0.49412      4.87631         0.029227      0.034508     -0.015707
     -2.08970      1.07362     12.24166        -0.012422     -0.016712     -0.057209
      2.03744     -1.26078     12.16726         0.047193     -0.037394     -0.038688
      2.14576     -0.88449      2.29977         0.021509     -0.000478     -0.038357
      3.38998      1.17787      3.43688         0.016320     -0.008546     -0.026392
      3.67413      0.90702      6.63902        -0.002865     -0.015784     -0.049862
      4.53294      3.40640      7.00770         0.025824     -0.028346      0.008631
     -4.66227     -1.76604      8.17985         0.034712     -0.042013     -0.028615
     -1.87882     -0.27328      8.21771         0.036686     -0.005060     -0.012800
     -1.89232     -0.30319     11.39175         0.021097     -0.033762     -0.007710
     -0.73355      5.09040      6.40800         0.021844     -0.023541     -0.010594
     -0.61231      2.00011      6.50830        -0.010267     -0.019868     -0.000964
     -0.59543      2.02102      3.38137        -0.015679     -0.038390     -0.000226
      0.69228     -1.93800      8.24343         0.038754     -0.019702     -0.015595
      0.71811     -1.92167     11.46380         0.016973     -0.030640     -0.000568
      0.87766     -4.99934      8.33603         0.022242     -0.023480     -0.014750
      2.04892      0.27764      3.43507         0.011759     -0.001374     -0.019937
      4.91224      1.88800      6.49538         0.006215     -0.030164     -0.016374
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.04099501 eV

  ML energy  without entropy=     -319.04099501  ML energy(sigma->0) =     -319.04099501

      MLFF:  cpu time      0.0105: real time      0.0128
     LOOP+:  cpu time      0.0105: real time      0.0128

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   1.23587163
    curvature along the dimer direction:  -10.2304
    trial alpha (deg):    4.1432


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.58902   -14.68617   -14.59251    -0.87183    -1.13420    -0.15010
  in kB     -27.06020   -29.24499   -29.05849    -1.73610    -2.25857    -0.29890
  external pressure =      -28.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 281600.74 kB
  total pressure  = 281572.29 kB
  Total+kin. 53592.265  328107.259  463017.342  -91088.437  362302.467 -128441.088
  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)
 -----------------------------------------------------------------------------------
      2.08753      0.26229      6.53077         0.009072     -0.042953     -0.023050
     -3.34963      2.52095      9.35189         0.421687      1.050984      0.191044
      1.29347     -2.43659      4.70187        -0.033592     -0.056987      0.036503
      0.38036     -2.25090      5.26306         0.005731      0.121012      0.043598
      1.32496     -2.35698      3.61989         0.011994      0.055754      0.043634
      2.17707     -2.76933      5.24231        -0.002695      0.065570      0.070287
     -5.09358     -1.65039      9.74403         0.050881     -0.030114     -0.025670
     -4.29394     -3.31485      7.85170         0.012902     -0.036897     -0.037990
     -3.36112     -0.84762      7.88139         0.007505      0.030099      0.023562
     -1.69822      0.06791      9.81349        -0.033137     -0.009373     -0.007038
     -1.75897      1.36905      2.46662        -0.017084     -0.050283      0.008770
     -1.68980      1.11871      7.38957        -0.009301      0.044233      0.065188
     -1.05642      1.90478      4.93664        -0.038505     -0.012466     -0.002638
     -0.85747      3.56692      6.97397         0.040054     -0.011322     -0.023225
     -0.79034     -1.39246      7.78333         0.049193      0.027184     -0.065265
     -0.59104     -1.08388     11.96031         0.032722      0.001124      0.008215
     -3.97070      1.57800      9.33861        -0.924329     -0.524570      0.086257
      0.71427     -3.49730      7.73224         0.054532     -0.022038     -0.016956
      0.76665      5.64513      6.68464         0.037367     -0.056154     -0.000483
      0.78584      1.21898      3.10509        -0.013722     -0.028747     -0.003559
      0.84793     -1.83006      9.85526        -0.055128     -0.036331     -0.004385
      0.89395      1.52154      6.73195        -0.023344     -0.074328     -0.039820
      1.47370     -4.92186      9.83810         0.026683     -0.032855     -0.014361
      1.85681     -1.11778      7.53703         0.082005     -0.033145      0.032181
      1.85160     -0.49427      4.87625         0.030008      0.037055     -0.014129
     -2.08970      1.07361     12.24166        -0.012353     -0.016731     -0.057155
      2.03744     -1.26078     12.16726         0.047143     -0.037442     -0.038744
      2.14577     -0.88448      2.29975         0.021360     -0.000452     -0.038275
      3.38998      1.17787      3.43689         0.016025     -0.008749     -0.026138
      3.67413      0.90702      6.63902        -0.003019     -0.015859     -0.050000
      4.53294      3.40640      7.00770         0.025799     -0.028455      0.008596
     -4.66226     -1.76604      8.17985         0.034908     -0.041539     -0.028492
     -1.87880     -0.27331      8.21770         0.035981     -0.004411     -0.012342
     -1.89231     -0.30320     11.39175         0.020818     -0.033702     -0.008145
     -0.73355      5.09039      6.40800         0.022191     -0.023154     -0.011136
     -0.61231      2.00010      6.50830        -0.010272     -0.020044     -0.001079
     -0.59543      2.02102      3.38137        -0.015731     -0.038232     -0.000316
      0.69229     -1.93800      8.24343         0.038535     -0.019710     -0.015436
      0.71811     -1.92167     11.46380         0.017068     -0.030572     -0.000484
      0.87767     -4.99935      8.33603         0.022182     -0.023663     -0.014786
      2.04891      0.27762      3.43508         0.011601     -0.001623     -0.020407
      4.91224      1.88800      6.49537         0.006266     -0.030113     -0.016333
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.04188686 eV

  ML energy  without entropy=     -319.04188686  ML energy(sigma->0) =     -319.04188686

      MLFF:  cpu time      0.0116: real time      0.0121
     LOOP+:  cpu time      0.0116: real time      0.0121

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   1.14842690
    dimer rotated by (deg.):    0.5930
    curvature along the dimer direction:  -10.2458


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.68818   -14.84875   -14.59209    -0.96378    -1.11003    -0.14184
  in kB     -27.25767   -29.56874   -29.05764    -1.91919    -2.21044    -0.28244
  external pressure =      -28.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 282833.18 kB
  total pressure  = 282804.55 kB
  Total+kin. 55289.082  327572.110  465552.473  -92952.622  363380.660 -129183.062
  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)
 -----------------------------------------------------------------------------------
      2.08759      0.26194      6.53117         0.009346     -0.042122     -0.015970
     -3.35097      2.52049      9.35195         0.287719      0.828555      0.176332
      1.29596     -2.42807      4.70324        -0.009821      0.026207      0.048768
      0.38067     -2.24979      5.26345         0.010733      0.121465      0.041628
      1.32501     -2.35644      3.62064         0.011666      0.055218      0.048486
      2.17721     -2.76824      5.24279        -0.002480      0.071311      0.069207
     -5.09321     -1.65059      9.74381         0.049778     -0.031354     -0.025412
     -4.29386     -3.31516      7.85143         0.013637     -0.037690     -0.037446
     -3.36091     -0.84768      7.88146         0.008202      0.026904      0.021260
     -1.69819      0.06757      9.81338        -0.031419     -0.010687     -0.006923
     -1.75912      1.36868      2.46666        -0.016862     -0.050294      0.008413
     -1.68966      1.11873      7.38985        -0.007906      0.042494      0.062470
     -1.05662      1.90472      4.93665        -0.038451     -0.012471     -0.002576
     -0.85710      3.56684      6.97379         0.040653     -0.011645     -0.022613
     -0.78992     -1.39247      7.78274         0.049450      0.028324     -0.063607
     -0.59084     -1.08391     11.96048         0.032775      0.001058      0.007121
     -3.97543      1.57753      9.33946        -0.807208     -0.356039      0.088524
      0.71453     -3.49754      7.73237         0.052627     -0.021218     -0.014791
      0.76687      5.64484      6.68460         0.037343     -0.056198      0.000225
      0.78575      1.21859      3.10563        -0.013718     -0.030545      0.000801
      0.84762     -1.83027      9.85525        -0.054563     -0.036234     -0.005263
      0.89387      1.52089      6.73120        -0.023569     -0.075519     -0.042638
      1.47379     -4.92211      9.83803         0.026374     -0.033266     -0.014410
      1.85736     -1.11807      7.53723         0.080740     -0.033453      0.031376
      1.85109     -0.49708      4.87569         0.024441      0.010184     -0.018615
     -2.08982      1.07339     12.24142        -0.011803     -0.017526     -0.053420
      2.03774     -1.26101     12.16701         0.045858     -0.037932     -0.039362
      2.14599     -0.88435      2.29909         0.022287      0.000200     -0.040073
      3.38989      1.17746      3.43752         0.014440     -0.010543     -0.020217
      3.67398      0.90684      6.63831        -0.003520     -0.016066     -0.052487
      4.53305      3.40618      7.00776         0.025353     -0.028626      0.007828
     -4.66199     -1.76626      8.17964         0.034892     -0.039787     -0.028138
     -1.87852     -0.27351      8.21758         0.032749     -0.003491     -0.011450
     -1.89214     -0.30341     11.39163         0.019802     -0.033139     -0.008518
     -0.73329      5.09017      6.40774         0.023623     -0.023045     -0.013319
     -0.61246      1.99998      6.50831        -0.011102     -0.019522     -0.001772
     -0.59569      2.02085      3.38139        -0.016676     -0.036716     -0.000214
      0.69252     -1.93827      8.24335         0.036661     -0.019276     -0.015095
      0.71822     -1.92184     11.46384         0.016785     -0.030150     -0.000946
      0.87783     -4.99958      8.33592         0.022352     -0.023727     -0.014823
      2.04896      0.27733      3.43424         0.011770     -0.004100     -0.025604
      4.91228      1.88784      6.49524         0.007042     -0.029540     -0.016736
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.04618270 eV

  ML energy  without entropy=     -319.04618270  ML energy(sigma->0) =     -319.04618270

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

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.89463877


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.46098   -16.23288   -14.66625    -1.74839    -1.13078    -0.12821
  in kB     -28.79656   -32.32501   -29.20532    -3.48162    -2.25175    -0.25531
  external pressure =      -30.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 282833.18 kB
  total pressure  = 282803.07 kB
  Total+kin. 55287.544  327569.353  465552.325  -92954.184  363380.618 -129183.035
  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)
 -----------------------------------------------------------------------------------
      2.08784      0.26005      6.53013         0.009076     -0.039078     -0.014838
     -3.35227      2.53271      9.35762        -0.687987     -0.660440      0.145192
      1.29583     -2.42663      4.70501        -0.009952      0.010568      0.043312
      0.38123     -2.24492      5.26523         0.006653      0.119431      0.040780
      1.32570     -2.35359      3.62247         0.012450      0.053491      0.046437
      2.17731     -2.76498      5.24541        -0.003063      0.072421      0.067514
     -5.09106     -1.65146      9.74279         0.043199     -0.037020     -0.020892
     -4.29359     -3.31666      7.84996         0.015971     -0.040991     -0.033949
     -3.36028     -0.84673      7.88249         0.008348      0.020533      0.014206
     -1.69905      0.06684      9.81287        -0.031217     -0.006075     -0.005746
     -1.75985      1.36681      2.46694        -0.014763     -0.047532      0.006919
     -1.68983      1.12009      7.39235        -0.007983      0.043986      0.054684
     -1.05786      1.90434      4.93669        -0.038485     -0.012713     -0.002152
     -0.85578      3.56636      6.97298         0.033774     -0.015539     -0.013873
     -0.78777     -1.39239      7.77959         0.049576      0.034019     -0.052176
     -0.58967     -1.08398     11.96134         0.034284      0.000951      0.000749
     -3.99556      1.58339      9.34387         0.212674      1.061951      0.100995
      0.71656     -3.49856      7.73184         0.047691     -0.012019     -0.017010
      0.76817      5.64311      6.68434         0.037061     -0.057417      0.004228
      0.78523      1.21751      3.10596        -0.011861     -0.030088     -0.002175
      0.84567     -1.83151      9.85526        -0.052032     -0.036201     -0.010160
      0.89320      1.51818      6.72926        -0.025407     -0.072185     -0.035211
      1.47453     -4.92324      9.83754         0.027146     -0.032594     -0.014820
      1.86058     -1.11934      7.53857         0.074153     -0.030750      0.027714
      1.85175     -0.49705      4.87474         0.031087      0.027146     -0.015702
     -2.09036      1.07276     12.23920        -0.006891     -0.015633     -0.040713
      2.03951     -1.26224     12.16572         0.038451     -0.039502     -0.042086
      2.14669     -0.88415      2.29719         0.021151     -0.001417     -0.031573
      3.39040      1.17679      3.43725         0.013693     -0.004686     -0.024657
      3.67369      0.90619      6.63617        -0.001577     -0.014022     -0.047315
      4.53390      3.40511      7.00822         0.024899     -0.027982      0.004078
     -4.66041     -1.76757      8.17862         0.035774     -0.027056     -0.023039
     -1.87694     -0.27417      8.21704         0.010449      0.009207     -0.002981
     -1.89130     -0.30472     11.39114         0.011255     -0.030629     -0.011337
     -0.73232      5.08946      6.40699         0.027910     -0.014406     -0.021319
     -0.61275      1.99916      6.50833        -0.009664     -0.018936     -0.007540
     -0.59641      2.01949      3.38140        -0.014364     -0.030586     -0.001530
      0.69418     -1.93926      8.24295         0.028684     -0.011211     -0.011679
      0.71892     -1.92289     11.46416         0.016632     -0.027519     -0.002610
      0.87860     -5.00077      8.33538         0.021097     -0.024065     -0.014945
      2.04928      0.27695      3.43326         0.012076     -0.007750     -0.018264
      4.91234      1.88673      6.49466         0.010032     -0.027660     -0.016514
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.06172063 eV

  ML energy  without entropy=     -319.06172063  ML energy(sigma->0) =     -319.06172063

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

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   1.08773590


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.47116   -16.26567   -14.68097    -1.75517    -1.15973    -0.13270
  in kB     -28.81684   -32.39029   -29.23464    -3.49512    -2.30940    -0.26426
  external pressure =      -30.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 282833.18 kB
  total pressure  = 282803.04 kB
  Total+kin. 55287.523  327569.288  465552.296  -92954.198  363380.561 -129183.044
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08783      0.26009      6.52957         0.008903     -0.038919     -0.021069
     -3.35115      2.53478      9.35840        -0.682811     -0.638146      0.154460
      1.29336     -2.43493      4.70389        -0.037164     -0.076704      0.033209
      0.38094     -2.24524      5.26518         0.005552      0.117392      0.039545
      1.32576     -2.35365      3.62193         0.013042      0.053283      0.043167
      2.17726     -2.76551      5.24540        -0.005294      0.067240      0.066646
     -5.09107     -1.65139      9.74284         0.043146     -0.036615     -0.020419
     -4.29362     -3.31661      7.84997         0.015651     -0.040533     -0.033860
     -3.36039     -0.84649      7.88262         0.007538      0.022626      0.015219
     -1.69927      0.06708      9.81290        -0.032692     -0.004037     -0.005538
     -1.75982      1.36686      2.46696        -0.014549     -0.047026      0.007067
     -1.69002      1.12032      7.39250        -0.009655      0.045931      0.056126
     -1.05787      1.90434      4.93669        -0.038541     -0.012759     -0.002178
     -0.85593      3.56637      6.97304         0.032321     -0.015610     -0.013394
     -0.78783     -1.39234      7.77965         0.049100      0.034058     -0.051796
     -0.58967     -1.08397     11.96131         0.034369      0.001067      0.000665
     -3.99420      1.58510      9.34384         0.232605      1.086103      0.101012
      0.71666     -3.49848      7.73163         0.048624     -0.011422     -0.019373
      0.76816      5.64311      6.68434         0.037082     -0.057562      0.004190
      0.78522      1.21771      3.10547        -0.011885     -0.028028     -0.007239
      0.84565     -1.83151      9.85528        -0.052186     -0.036283     -0.010024
      0.89316      1.51836      6.72968        -0.025665     -0.070291     -0.030942
      1.47457     -4.92319      9.83754         0.027600     -0.032047     -0.014889
      1.86057     -1.11926      7.53860         0.074172     -0.030120      0.027834
      1.85241     -0.49411      4.87520         0.037038      0.054662     -0.012415
     -2.09034      1.07288     12.23906        -0.006686     -0.014543     -0.042279
      2.03951     -1.26222     12.16574         0.038512     -0.039235     -0.041890
      2.14659     -0.88426      2.29754         0.020115     -0.002427     -0.028325
      3.39057      1.17709      3.43657         0.015446     -0.001683     -0.031624
      3.67379      0.90626      6.63652        -0.000586     -0.013406     -0.043798
      4.53394      3.40515      7.00824         0.025289     -0.027605      0.004235
     -4.66042     -1.76757      8.17866         0.035786     -0.027084     -0.022647
     -1.87697     -0.27406      8.21707         0.010557      0.009800     -0.002878
     -1.89132     -0.30473     11.39118         0.011096     -0.030894     -0.010994
     -0.73242      5.08956      6.40712         0.026944     -0.013450     -0.020039
     -0.61265      1.99914      6.50832        -0.008539     -0.019190     -0.007772
     -0.59628      2.01943      3.38138        -0.012983     -0.031192     -0.001782
      0.69423     -1.93915      8.24296         0.029365     -0.010213     -0.011530
      0.71894     -1.92289     11.46417         0.016806     -0.027560     -0.002499
      0.87856     -5.00074      8.33540         0.020785     -0.023900     -0.014836
      2.04929      0.27718      3.43392         0.012066     -0.005721     -0.011238
      4.91231      1.88670      6.49471         0.009727     -0.027956     -0.016112
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.06215580 eV

  ML energy  without entropy=     -319.06215580  ML energy(sigma->0) =     -319.06215580

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

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   1.11531520
    curvature along the dimer direction:  -10.5011
    trial alpha (deg):    3.3673


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.44476   -16.22011   -14.67862    -1.72639    -1.15947    -0.13365
  in kB     -28.76427   -32.29958   -29.22996    -3.43780    -2.30889    -0.26614
  external pressure =      -30.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284145.68 kB
  total pressure  = 284115.59 kB
  Total+kin. 53373.388  334920.554  464052.814  -87390.503  367866.588 -122208.839
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08783      0.26008      6.52955         0.008786     -0.039362     -0.021771
     -3.35146      2.53480      9.35845        -0.649587     -0.591431      0.155475
      1.29331     -2.43492      4.70397        -0.034303     -0.075748      0.029121
      0.38103     -2.24518      5.26515         0.000800      0.118267      0.042575
      1.32576     -2.35363      3.62205         0.012616      0.053030      0.041986
      2.17718     -2.76549      5.24536        -0.003373      0.065999      0.068369
     -5.09107     -1.65141      9.74284         0.043159     -0.036539     -0.020618
     -4.29362     -3.31662      7.84997         0.015650     -0.040415     -0.033865
     -3.36037     -0.84651      7.88260         0.007394      0.022883      0.015379
     -1.69923      0.06706      9.81289        -0.033034     -0.004003     -0.005617
     -1.75983      1.36686      2.46696        -0.014599     -0.047043      0.007060
     -1.69000      1.12030      7.39250        -0.009632      0.046055      0.056105
     -1.05787      1.90434      4.93669        -0.038518     -0.012750     -0.002288
     -0.85592      3.56636      6.97303         0.032527     -0.015687     -0.013564
     -0.78782     -1.39237      7.77964         0.049269      0.033900     -0.051848
     -0.58966     -1.08397     11.96132         0.034404      0.001012      0.000688
     -3.99393      1.58539      9.34386         0.199811      1.039041      0.100120
      0.71665     -3.49849      7.73162         0.048637     -0.011475     -0.019290
      0.76817      5.64310      6.68433         0.037065     -0.057590      0.004168
      0.78522      1.21771      3.10547        -0.011775     -0.028092     -0.007073
      0.84565     -1.83152      9.85528        -0.052139     -0.036283     -0.009914
      0.89317      1.51836      6.72967        -0.025517     -0.070431     -0.031135
      1.47457     -4.92319      9.83753         0.027598     -0.032071     -0.014819
      1.86057     -1.11927      7.53859         0.074208     -0.030012      0.027874
      1.85236     -0.49427      4.87513         0.037494      0.056026     -0.010643
     -2.09034      1.07287     12.23905        -0.006792     -0.014612     -0.042565
      2.03951     -1.26222     12.16574         0.038647     -0.039210     -0.041829
      2.14659     -0.88425      2.29752         0.020228     -0.002498     -0.028565
      3.39057      1.17708      3.43658         0.015169     -0.001934     -0.031394
      3.67379      0.90625      6.63651        -0.000650     -0.013437     -0.043920
      4.53394      3.40514      7.00824         0.025290     -0.027629      0.004209
     -4.66042     -1.76757      8.17866         0.035632     -0.027492     -0.022767
     -1.87695     -0.27408      8.21706         0.010674      0.010162     -0.002655
     -1.89132     -0.30473     11.39117         0.011272     -0.030838     -0.011046
     -0.73241      5.08956      6.40712         0.026757     -0.013576     -0.019645
     -0.61265      1.99914      6.50831        -0.008769     -0.019282     -0.007506
     -0.59628      2.01943      3.38138        -0.012912     -0.031351     -0.001781
      0.69424     -1.93916      8.24296         0.029281     -0.010505     -0.011810
      0.71894     -1.92289     11.46417         0.016730     -0.027572     -0.002544
      0.87856     -5.00075      8.33539         0.020733     -0.023748     -0.014747
      2.04929      0.27716      3.43393         0.012055     -0.005776     -0.011752
      4.91231      1.88670      6.49470         0.009712     -0.027982     -0.016155
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.06273208 eV

  ML energy  without entropy=     -319.06273208  ML energy(sigma->0) =     -319.06273208

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

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   1.06280521
    dimer rotated by (deg.):    0.6648
    curvature along the dimer direction:  -10.5155


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.36877   -16.00153   -14.67126    -1.56447    -1.12881    -0.12011
  in kB     -28.61293   -31.86431   -29.21529    -3.11538    -2.24782    -0.23917
  external pressure =      -29.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283079.87 kB
  total pressure  = 283049.98 kB
  Total+kin. 54764.156  329108.751  465277.023  -91944.594  364335.688 -127958.617
  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)
 -----------------------------------------------------------------------------------
      2.08789      0.25973      6.52998         0.009275     -0.037658     -0.013289
     -3.35411      2.53248      9.35862        -0.512444     -0.399392      0.149240
      1.29580     -2.42642      4.70532        -0.009459      0.015683      0.044305
      0.38131     -2.24407      5.26554         0.006383      0.117352      0.039766
      1.32580     -2.35314      3.62280         0.011095      0.049642      0.046286
      2.17732     -2.76442      5.24587        -0.003870      0.069189      0.066862
     -5.09071     -1.65165      9.74263         0.042050     -0.037021     -0.021020
     -4.29352     -3.31694      7.84970         0.016381     -0.039785     -0.033229
     -3.36019     -0.84658      7.88264         0.007615      0.020199      0.013169
     -1.69923      0.06675      9.81279        -0.031474     -0.005644     -0.005077
     -1.75997      1.36648      2.46699        -0.014187     -0.047028      0.006747
     -1.68987      1.12035      7.39277        -0.008692      0.043361      0.053471
     -1.05810      1.90426      4.93669        -0.038043     -0.012705     -0.002915
     -0.85555      3.56627      6.97286         0.034613     -0.014715     -0.014841
     -0.78740     -1.39230      7.77911         0.048251      0.035707     -0.050084
     -0.58945     -1.08399     11.96144         0.033920      0.001009     -0.000184
     -3.99733      1.58666      9.34463         0.044647      0.800557      0.094308
      0.71691     -3.49870      7.73174         0.046399     -0.011815     -0.016480
      0.76841      5.64277      6.68432         0.036960     -0.057444      0.004721
      0.78514      1.21731      3.10599        -0.011581     -0.030252     -0.002355
      0.84532     -1.83174      9.85524        -0.051367     -0.036156     -0.010147
      0.89306      1.51769      6.72895        -0.025167     -0.071855     -0.034413
      1.47469     -4.92345      9.83745         0.027243     -0.032457     -0.014665
      1.86112     -1.11956      7.53879         0.072764     -0.030123      0.026867
      1.85190     -0.49698      4.87460         0.030506      0.023492     -0.015414
     -2.09044      1.07265     12.23885        -0.006885     -0.015745     -0.040039
      2.03981     -1.26248     12.16547         0.038376     -0.039351     -0.041702
      2.14683     -0.88413      2.29690         0.021664     -0.001535     -0.030625
      3.39049      1.17671      3.43716         0.013196     -0.004208     -0.025180
      3.67365      0.90608      6.63581        -0.001231     -0.013696     -0.046596
      4.53406      3.40492      7.00828         0.024872     -0.027655      0.003452
     -4.66014     -1.76778      8.17845         0.034134     -0.028945     -0.023293
     -1.87673     -0.27422      8.21697         0.011642      0.009405     -0.003677
     -1.89117     -0.30494     11.39105         0.011873     -0.030139     -0.010034
     -0.73214      5.08934      6.40685         0.026897     -0.016050     -0.019156
     -0.61281      1.99902      6.50831        -0.010121     -0.018255     -0.006988
     -0.59653      2.01926      3.38140        -0.014019     -0.030755     -0.001358
      0.69444     -1.93940      8.24288         0.027846     -0.011083     -0.012521
      0.71905     -1.92307     11.46419         0.016024     -0.027556     -0.003600
      0.87874     -5.00097      8.33529         0.021223     -0.022338     -0.014771
      2.04935      0.27688      3.43311         0.012514     -0.006711     -0.019021
      4.91237      1.88653      6.49456         0.010177     -0.027521     -0.016522
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.06681649 eV

  ML energy  without entropy=     -319.06681649  ML energy(sigma->0) =     -319.06681649

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

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.80732803


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.90111   -14.87720   -14.70943    -0.64385    -1.11568    -0.07703
  in kB     -27.68169   -29.62540   -29.29131    -1.28211    -2.22168    -0.15338
  external pressure =      -28.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283079.87 kB
  total pressure  = 283051.01 kB
  Total+kin. 54765.087  329110.990  465276.947  -91942.760  364335.714 -127958.531
  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)
 -----------------------------------------------------------------------------------
      2.08814      0.25823      6.52923         0.010228     -0.030826     -0.005734
     -3.36299      2.53136      9.36345         0.388428      0.910109      0.172638
      1.29562     -2.42545      4.70681        -0.006712      0.041257      0.049341
      0.38170     -2.23998      5.26700         0.005681      0.107700      0.034655
      1.32633     -2.35093      3.62436         0.004619      0.031106      0.046068
      2.17734     -2.76176      5.24811        -0.008679      0.053377      0.063169
     -5.08902     -1.65256      9.74182         0.036640     -0.036732     -0.021624
     -4.29319     -3.31825      7.84849         0.018335     -0.034120     -0.029756
     -3.35974     -0.84582      7.88338         0.004058      0.018807      0.008440
     -1.70007      0.06627      9.81244        -0.033413     -0.003029     -0.002031
     -1.76054      1.36488      2.46723        -0.011397     -0.044601      0.005912
     -1.69005      1.12161      7.39479        -0.012155      0.040365      0.047916
     -1.05923      1.90390      4.93669        -0.035870     -0.012665     -0.006648
     -0.85442      3.56583      6.97225         0.038293     -0.010922     -0.019132
     -0.78563     -1.39185      7.77676         0.041775      0.044002     -0.039909
     -0.58840     -1.08402     11.96192         0.032221      0.001216     -0.004633
     -4.00588      1.60246      9.34825        -0.817625     -0.514964      0.059003
      0.71859     -3.49940      7.73125         0.040153     -0.010923     -0.014447
      0.76956      5.64114      6.68422         0.036379     -0.057501      0.006966
      0.78471      1.21636      3.10614        -0.010240     -0.031096     -0.003195
      0.84363     -1.83285      9.85513        -0.048208     -0.035936     -0.010151
      0.89240      1.51534      6.72746        -0.024054     -0.070306     -0.030564
      1.47542     -4.92446      9.83701         0.027733     -0.031791     -0.013887
      1.86377     -1.12062      7.53985         0.065943     -0.027075      0.022737
      1.85262     -0.49666      4.87389         0.027574      0.005432     -0.014086
     -2.09082      1.07212     12.23714        -0.006885     -0.016127     -0.036919
      2.04123     -1.26362     12.16426         0.038047     -0.038473     -0.039746
      2.14746     -0.88404      2.29547         0.024158     -0.002147     -0.026059
      3.39093      1.17628      3.43672         0.010818     -0.001908     -0.027716
      3.67348      0.90555      6.63407         0.000446     -0.012121     -0.043132
      4.53482      3.40399      7.00859         0.024750     -0.026061      0.000430
     -4.65885     -1.76882      8.17761         0.026561     -0.037164     -0.024270
     -1.87574     -0.27448      8.21663         0.016596      0.011081     -0.006606
     -1.89057     -0.30603     11.39065         0.014295     -0.027195     -0.004458
     -0.73128      5.08878      6.40619         0.022107     -0.023440     -0.009080
     -0.61308      1.99834      6.50823        -0.012670     -0.014956     -0.004041
     -0.59710      2.01815      3.38139        -0.012333     -0.031496     -0.000556
      0.69569     -1.94008      8.24252         0.023912     -0.010579     -0.016621
      0.71963     -1.92398     11.46433         0.013132     -0.027667     -0.008369
      0.87941     -5.00191      8.33481         0.021789     -0.014066     -0.014472
      2.04967      0.27658      3.43235         0.014706     -0.001699     -0.022890
      4.91253      1.88560      6.49405         0.010864     -0.026867     -0.016544
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.07761877 eV

  ML energy  without entropy=     -319.07761877  ML energy(sigma->0) =     -319.07761877

      MLFF:  cpu time      0.0108: real time      0.0121
     LOOP+:  cpu time      0.0108: real time      0.0121

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   1.00447927


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.90668   -14.89716   -14.72409    -0.64464    -1.14299    -0.08074
  in kB     -27.69277   -29.66514   -29.32049    -1.28368    -2.27607    -0.16078
  external pressure =      -28.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283079.87 kB
  total pressure  = 283050.98 kB
  Total+kin. 54765.076  329110.951  465276.917  -91942.762  364335.660 -127958.538
  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)
 -----------------------------------------------------------------------------------
      2.08813      0.25827      6.52866         0.010036     -0.030760     -0.012070
     -3.36193      2.53343      9.36424         0.400254      0.943789      0.183294
      1.29314     -2.43375      4.70571        -0.033759     -0.044647      0.039411
      0.38143     -2.24028      5.26694         0.004562      0.105699      0.033474
      1.32639     -2.35099      3.62384         0.005056      0.030544      0.043103
      2.17727     -2.76229      5.24810        -0.010952      0.047945      0.062358
     -5.08903     -1.65250      9.74187         0.036583     -0.036377     -0.021185
     -4.29321     -3.31820      7.84851         0.018009     -0.033649     -0.029674
     -3.35985     -0.84558      7.88350         0.003232      0.020828      0.009437
     -1.70028      0.06651      9.81247        -0.034794     -0.001060     -0.001795
     -1.76052      1.36494      2.46725        -0.011186     -0.044100      0.006062
     -1.69024      1.12184      7.39494        -0.013695      0.042320      0.049268
     -1.05924      1.90390      4.93669        -0.035914     -0.012718     -0.006699
     -0.85456      3.56583      6.97230         0.036917     -0.011006     -0.018735
     -0.78569     -1.39181      7.77681         0.041313      0.044038     -0.039520
     -0.58840     -1.08400     11.96189         0.032314      0.001326     -0.004712
     -4.00447      1.60424      9.34822        -0.804674     -0.502316      0.057464
      0.71869     -3.49933      7.73103         0.041062     -0.010388     -0.016881
      0.76956      5.64113      6.68423         0.036420     -0.057673      0.006935
      0.78471      1.21656      3.10565        -0.010281     -0.029024     -0.008246
      0.84361     -1.83286      9.85514        -0.048355     -0.036021     -0.009996
      0.89235      1.51552      6.72788        -0.024298     -0.068432     -0.026309
      1.47546     -4.92441      9.83700         0.028189     -0.031243     -0.013951
      1.86376     -1.12054      7.53988         0.065970     -0.026438      0.022852
      1.85327     -0.49375      4.87433         0.033497      0.032808     -0.010767
     -2.09079      1.07224     12.23700        -0.006679     -0.015035     -0.038516
      2.04123     -1.26360     12.16428         0.038126     -0.038202     -0.039544
      2.14736     -0.88415      2.29582         0.023195     -0.003070     -0.022957
      3.39111      1.17658      3.43604         0.012548      0.001071     -0.034656
      3.67357      0.90562      6.63442         0.001446     -0.011514     -0.039619
      4.53486      3.40403      7.00860         0.025144     -0.025679      0.000584
     -4.65886     -1.76882      8.17766         0.026547     -0.037285     -0.023902
     -1.87577     -0.27437      8.21666         0.016713      0.011693     -0.006480
     -1.89060     -0.30604     11.39069         0.014199     -0.027489     -0.004078
     -0.73138      5.08888      6.40632         0.021072     -0.022521     -0.007700
     -0.61298      1.99832      6.50821        -0.011535     -0.015207     -0.004262
     -0.59696      2.01809      3.38137        -0.010942     -0.032131     -0.000799
      0.69574     -1.93997      8.24253         0.024612     -0.009616     -0.016546
      0.71964     -1.92398     11.46434         0.013294     -0.027715     -0.008269
      0.87937     -5.00188      8.33482         0.021478     -0.013889     -0.014317
      2.04968      0.27681      3.43301         0.014720      0.000318     -0.015906
      4.91249      1.88557      6.49409         0.010552     -0.027172     -0.016150
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.07801746 eV

  ML energy  without entropy=     -319.07801746  ML energy(sigma->0) =     -319.07801746

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

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   1.04141091
    curvature along the dimer direction:  -10.4046
    trial alpha (deg):    4.0938


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.93549   -14.96078   -14.72129    -0.69267    -1.14383    -0.08385
  in kB     -27.75013   -29.79184   -29.31493    -1.37933    -2.27775    -0.16697
  external pressure =      -28.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 281563.92 kB
  total pressure  = 281534.97 kB
  Total+kin. 52500.423  330084.153  462020.319  -89767.253  363644.418 -126083.889
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08812      0.25825      6.52864         0.009922     -0.031172     -0.012782
     -3.36189      2.53400      9.36436         0.349368      0.867328      0.181531
      1.29309     -2.43371      4.70579        -0.031070     -0.046207      0.036059
      0.38151     -2.24022      5.26691         0.000109      0.107109      0.036496
      1.32638     -2.35099      3.62395         0.004988      0.031266      0.041449
      2.17720     -2.76229      5.24807        -0.009331      0.047884      0.063896
     -5.08903     -1.65251      9.74187         0.036625     -0.036492     -0.021112
     -4.29322     -3.31820      7.84850         0.017986     -0.033887     -0.029712
     -3.35983     -0.84560      7.88349         0.003379      0.020916      0.009532
     -1.70024      0.06649      9.81247        -0.035005     -0.000980     -0.001955
     -1.76052      1.36493      2.46725        -0.011250     -0.044116      0.006026
     -1.69022      1.12182      7.39493        -0.013693      0.042374      0.049374
     -1.05924      1.90390      4.93669        -0.035947     -0.012716     -0.006621
     -0.85456      3.56582      6.97230         0.036619     -0.011252     -0.018340
     -0.78568     -1.39183      7.77680         0.041581      0.043793     -0.039645
     -0.58839     -1.08401     11.96190         0.032416      0.001280     -0.004639
     -4.00456      1.60396      9.34816        -0.753640     -0.428343      0.059103
      0.71868     -3.49934      7.73102         0.041166     -0.010201     -0.016935
      0.76956      5.64113      6.68422         0.036390     -0.057679      0.006930
      0.78471      1.21655      3.10566        -0.010014     -0.029156     -0.008108
      0.84361     -1.83286      9.85514        -0.048326     -0.036035     -0.010082
      0.89236      1.51552      6.72787        -0.024177     -0.068535     -0.026447
      1.47546     -4.92441      9.83700         0.028174     -0.031251     -0.013933
      1.86377     -1.12055      7.53987         0.066091     -0.026377      0.022913
      1.85323     -0.49390      4.87427         0.034263      0.035278     -0.009274
     -2.09080      1.07223     12.23699        -0.006604     -0.015048     -0.038468
      2.04124     -1.26360     12.16428         0.038060     -0.038259     -0.039615
      2.14737     -0.88414      2.29579         0.023048     -0.003093     -0.022915
      3.39110      1.17657      3.43605         0.012359      0.000933     -0.034445
      3.67357      0.90562      6.63441         0.001300     -0.011577     -0.039737
      4.53486      3.40403      7.00860         0.025122     -0.025770      0.000555
     -4.65886     -1.76883      8.17765         0.026732     -0.036848     -0.023803
     -1.87575     -0.27439      8.21665         0.016090      0.012248     -0.006085
     -1.89059     -0.30605     11.39069         0.013949     -0.027461     -0.004441
     -0.73138      5.08887      6.40632         0.021406     -0.022125     -0.008236
     -0.61298      1.99832      6.50821        -0.011461     -0.015410     -0.004431
     -0.59697      2.01809      3.38137        -0.010946     -0.032005     -0.000887
      0.69575     -1.93998      8.24252         0.024437     -0.009606     -0.016391
      0.71964     -1.92398     11.46434         0.013392     -0.027652     -0.008181
      0.87937     -5.00188      8.33482         0.021360     -0.014086     -0.014345
      2.04967      0.27679      3.43301         0.014551      0.000069     -0.016177
      4.91249      1.88557      6.49409         0.010581     -0.027140     -0.016121
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.07877360 eV

  ML energy  without entropy=     -319.07877360  ML energy(sigma->0) =     -319.07877360

      MLFF:  cpu time      0.0115: real time      0.0121
     LOOP+:  cpu time      0.0115: real time      0.0121

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.95250696
    alpha smaller than MINROT, no rotation 


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.01853   -15.07463   -14.71618    -0.75778    -1.11817    -0.07632
  in kB     -27.91551   -30.01855   -29.30475    -1.50899    -2.22665    -0.15198
  external pressure =      -29.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283079.87 kB
  total pressure  = 283050.79 kB
  Total+kin. 54764.854  329110.597  465276.933  -91942.987  364335.709 -127958.530
  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)
 -----------------------------------------------------------------------------------
      2.08820      0.25792      6.52910         0.010166     -0.030446     -0.006009
     -3.36343      2.53337      9.36462         0.240906      0.689521      0.167232
      1.29557     -2.42525      4.70716        -0.007168      0.037772      0.048339
      0.38178     -2.23908      5.26731         0.004874      0.107443      0.034681
      1.32642     -2.35052      3.62470         0.004716      0.030793      0.045573
      2.17732     -2.76123      5.24861        -0.008714      0.053478      0.063076
     -5.08867     -1.65279      9.74164         0.035688     -0.037401     -0.020823
     -4.29309     -3.31854      7.84823         0.018596     -0.034233     -0.029096
     -3.35966     -0.84565      7.88352         0.004199      0.017635      0.007338
     -1.70029      0.06619      9.81239        -0.033334     -0.002372     -0.001857
     -1.76066      1.36453      2.46729        -0.010885     -0.044025      0.005579
     -1.69011      1.12191      7.39522        -0.012492      0.040425      0.046502
     -1.05949      1.90382      4.93667        -0.035508     -0.012616     -0.006290
     -0.85415      3.56573      6.97211         0.037093     -0.011484     -0.017853
     -0.78526     -1.39168      7.77630         0.041431      0.044552     -0.038486
     -0.58816     -1.08402     11.96198         0.031874      0.001395     -0.005266
     -4.00916      1.60370      9.34895        -0.663341     -0.303804      0.061342
      0.71895     -3.49954      7.73114         0.039101     -0.010038     -0.014744
      0.76983      5.64075      6.68423         0.036291     -0.057308      0.007411
      0.78462      1.21613      3.10616        -0.010163     -0.030854     -0.003476
      0.84325     -1.83311      9.85509        -0.047479     -0.035852     -0.010455
      0.89223      1.51481      6.72716        -0.024596     -0.069286     -0.029466
      1.47560     -4.92469      9.83690         0.027623     -0.031521     -0.014065
      1.86434     -1.12085      7.54007         0.064642     -0.026657      0.022278
      1.85280     -0.49658      4.87375         0.028649      0.008019     -0.013755
     -2.09090      1.07200     12.23679        -0.005977     -0.015995     -0.035087
      2.04155     -1.26389     12.16397         0.037261     -0.038570     -0.039747
      2.14762     -0.88404      2.29519         0.024265     -0.002718     -0.025183
      3.39103      1.17621      3.43659         0.010999     -0.000700     -0.028290
      3.67345      0.90544      6.63370         0.000839     -0.011676     -0.042231
      4.53500      3.40379      7.00863         0.024593     -0.025949     -0.000198
     -4.65859     -1.76907      8.17743         0.026525     -0.035547     -0.023741
     -1.87555     -0.27449      8.21656         0.013945      0.012279     -0.005670
     -1.89045     -0.30626     11.39058         0.013486     -0.026965     -0.004600
     -0.73109      5.08863      6.40607         0.022458     -0.022062     -0.010037
     -0.61315      1.99820      6.50820        -0.011972     -0.015114     -0.004899
     -0.59722      2.01790      3.38139        -0.011677     -0.030911     -0.000967
      0.69595     -1.94021      8.24242         0.023091     -0.009125     -0.016161
      0.71975     -1.92418     11.46433         0.013205     -0.027378     -0.008764
      0.87956     -5.00209      8.33470         0.021124     -0.013801     -0.014287
      2.04975      0.27653      3.43218         0.014609     -0.002330     -0.021417
      4.91257      1.88539      6.49393         0.011056     -0.026578     -0.016433
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.08204355 eV

  ML energy  without entropy=     -319.08204355  ML energy(sigma->0) =     -319.08204355

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

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.74929396


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.78819   -16.30601   -14.77066    -1.48534    -1.13490    -0.07451
  in kB     -29.44815   -32.47062   -29.41323    -2.95780    -2.25996    -0.14838
  external pressure =      -30.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283079.87 kB
  total pressure  = 283049.43 kB
  Total+kin. 54763.321  329108.145  465276.825  -91944.436  364335.676 -127958.526
  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)
 -----------------------------------------------------------------------------------
      2.08861      0.25595      6.52824         0.009750     -0.027972     -0.007706
     -3.36629      2.54630      9.37212        -0.691156     -0.673190      0.130038
      1.29520     -2.42395      4.70936        -0.010369      0.016558      0.042444
      0.38224     -2.23335      5.26930         0.000578      0.106067      0.034359
      1.32701     -2.34784      3.62695         0.005240      0.028614      0.042897
      2.17721     -2.75777      5.25181        -0.009964      0.053714      0.061931
     -5.08642     -1.65426      9.74051         0.029558     -0.041764     -0.015624
     -4.29247     -3.32037      7.84656         0.020323     -0.034979     -0.024861
     -3.35916     -0.84460      7.88439         0.005318      0.009588     -0.000079
     -1.70165      0.06568      9.81201        -0.032169      0.001520     -0.000595
     -1.76141      1.36226      2.46762        -0.007569     -0.040320      0.003391
     -1.69049      1.12380      7.39798        -0.013659      0.040649      0.036868
     -1.06118      1.90326      4.93657        -0.033190     -0.012254     -0.004020
     -0.85244      3.56512      6.97121         0.028973     -0.015235     -0.009227
     -0.78285     -1.39056      7.77334         0.038915      0.048255     -0.029274
     -0.58661     -1.08403     11.96239         0.029677      0.002523     -0.009299
     -4.03019      1.61162      9.35347         0.311704      0.998620      0.081270
      0.72125     -3.50040      7.73041         0.032384     -0.004327     -0.017175
      0.77154      5.63824      6.68424         0.035684     -0.056048      0.010255
      0.78404      1.21471      3.10624        -0.009676     -0.029365     -0.005254
      0.84082     -1.83477      9.85482        -0.042894     -0.035294     -0.012544
      0.89120      1.51139      6.72522        -0.028205     -0.062713     -0.022356
      1.47676     -4.92619      9.83625         0.026957     -0.029779     -0.015266
      1.86799     -1.12233      7.54148         0.056040     -0.024035      0.019230
      1.85397     -0.49607      4.87284         0.035475      0.024005     -0.011909
     -2.09138      1.07123     12.23451        -0.000111     -0.014918     -0.023482
      2.04356     -1.26562     12.16216         0.032174     -0.039180     -0.039735
      2.14862     -0.88398      2.29339         0.024874     -0.006652     -0.019373
      3.39164      1.17577      3.43570         0.012231      0.007103     -0.032051
      3.67328      0.90473      6.63131         0.003402     -0.008797     -0.036427
      4.53614      3.40247      7.00894         0.023599     -0.025200     -0.004229
     -4.65690     -1.77068      8.17623         0.026270     -0.024820     -0.020239
     -1.87430     -0.27457      8.21613        -0.002620      0.019397      0.000029
     -1.88963     -0.30776     11.39011         0.008001     -0.025072     -0.005880
     -0.72990      5.08771      6.40527         0.024736     -0.012931     -0.016396
     -0.61362      1.99729      6.50806        -0.007702     -0.016128     -0.010227
     -0.59797      2.01630      3.38137        -0.007465     -0.027126     -0.003587
      0.69757     -1.94104      8.24181         0.018104      0.000177     -0.013052
      0.72054     -1.92550     11.46435         0.013718     -0.025470     -0.011338
      0.88057     -5.00324      8.33401         0.016731     -0.012182     -0.013695
      2.05030      0.27621      3.43110         0.014063     -0.006294     -0.012119
      4.91289      1.88404      6.49317         0.012270     -0.024748     -0.015689
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.09544424 eV

  ML energy  without entropy=     -319.09544424  ML energy(sigma->0) =     -319.09544424

      MLFF:  cpu time      0.0098: real time      0.0364
     LOOP+:  cpu time      0.0098: real time      0.0364

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   1.04928877


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.79622   -16.33199   -14.78621    -1.48950    -1.16329    -0.07922
  in kB     -29.46413   -32.52235   -29.44420    -2.96607    -2.31649    -0.15775
  external pressure =      -30.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283079.87 kB
  total pressure  = 283049.40 kB
  Total+kin. 54763.305  329108.093  465276.794  -91944.444  364335.619 -127958.535
  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)
 -----------------------------------------------------------------------------------
      2.08859      0.25599      6.52768         0.009590     -0.027790     -0.013912
     -3.36523      2.54837      9.37291        -0.679271     -0.639269      0.139150
      1.29272     -2.43225      4.70826        -0.039024     -0.071646      0.033423
      0.38197     -2.23366      5.26924         0.000455      0.104115      0.032600
      1.32708     -2.34790      3.62643         0.005701      0.028035      0.040181
      2.17714     -2.75830      5.25180        -0.012763      0.048422      0.060768
     -5.08643     -1.65421      9.74056         0.029519     -0.041361     -0.015176
     -4.29250     -3.32032      7.84658         0.019999     -0.034489     -0.024785
     -3.35926     -0.84436      7.88451         0.004521      0.011611      0.000899
     -1.70186      0.06592      9.81204        -0.033508      0.003464     -0.000362
     -1.76139      1.36231      2.46763        -0.007350     -0.039823      0.003549
     -1.69068      1.12403      7.39813        -0.015285      0.042549      0.038269
     -1.06119      1.90326      4.93657        -0.033236     -0.012317     -0.004057
     -0.85259      3.56512      6.97127         0.027621     -0.015268     -0.008855
     -0.78291     -1.39051      7.77340         0.038421      0.048304     -0.028898
     -0.58661     -1.08401     11.96237         0.029758      0.002644     -0.009386
     -4.02878      1.61339      9.35344         0.325697      1.013585      0.081365
      0.72134     -3.50033      7.73020         0.033258     -0.003771     -0.019577
      0.77153      5.63823      6.68424         0.035727     -0.056209      0.010205
      0.78403      1.21491      3.10575        -0.009739     -0.027303     -0.010323
      0.84080     -1.83477      9.85484        -0.043050     -0.035381     -0.012404
      0.89115      1.51157      6.72564        -0.028487     -0.060832     -0.018064
      1.47680     -4.92614      9.83624         0.027414     -0.029224     -0.015351
      1.86798     -1.12225      7.54151         0.056046     -0.023466      0.019282
      1.85462     -0.49317      4.87328         0.041300      0.051177     -0.009002
     -2.09135      1.07134     12.23437         0.000075     -0.013832     -0.025062
      2.04356     -1.26560     12.16217         0.032255     -0.038897     -0.039528
      2.14852     -0.88409      2.29373         0.023857     -0.007668     -0.016172
      3.39181      1.17607      3.43502         0.013999      0.010111     -0.039076
      3.67338      0.90480      6.63166         0.004437     -0.008192     -0.032885
      4.53618      3.40251      7.00896         0.023995     -0.024811     -0.004074
     -4.65691     -1.77068      8.17627         0.026264     -0.024930     -0.019872
     -1.87433     -0.27446      8.21616        -0.002352      0.019718      0.000018
     -1.88966     -0.30777     11.39014         0.007905     -0.025373     -0.005489
     -0.72999      5.08782      6.40540         0.023735     -0.012056     -0.015052
     -0.61352      1.99728      6.50805        -0.006574     -0.016358     -0.010442
     -0.59783      2.01625      3.38134        -0.006088     -0.027757     -0.003826
      0.69762     -1.94093      8.24182         0.018835      0.001175     -0.012917
      0.72055     -1.92551     11.46436         0.013887     -0.025524     -0.011240
      0.88053     -5.00321      8.33402         0.016423     -0.012022     -0.013583
      2.05030      0.27644      3.43176         0.014078     -0.004283     -0.005045
      4.91286      1.88401      6.49321         0.011958     -0.025057     -0.015293
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.09598647 eV

  ML energy  without entropy=     -319.09598647  ML energy(sigma->0) =     -319.09598647

      MLFF:  cpu time      0.0100: real time      0.0140
     LOOP+:  cpu time      0.0100: real time      0.0140

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   1.06773247
    curvature along the dimer direction:  -10.6624
    trial alpha (deg):    3.9466


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.81548   -16.38154   -14.78569    -1.52869    -1.16411    -0.08353
  in kB     -29.50250   -32.62102   -29.44318    -3.04412    -2.31813    -0.16634
  external pressure =      -30.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 281724.70 kB
  total pressure  = 281694.18 kB
  Total+kin. 49281.053  334778.581  461022.898  -87827.962  367028.651 -121115.302
  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)
 -----------------------------------------------------------------------------------
      2.08859      0.25598      6.52767         0.009367     -0.028547     -0.015244
     -3.36520      2.54892      9.37294        -0.718438     -0.698260      0.138151
      1.29262     -2.43222      4.70839        -0.033020     -0.073112      0.025345
      0.38210     -2.23360      5.26919        -0.007257      0.106084      0.037699
      1.32707     -2.34790      3.62656         0.005433      0.028673      0.039985
      2.17704     -2.75828      5.25175        -0.010765      0.047925      0.062844
     -5.08643     -1.65422      9.74056         0.029566     -0.041447     -0.015212
     -4.29250     -3.32032      7.84658         0.019979     -0.034708     -0.024817
     -3.35925     -0.84438      7.88449         0.004601      0.011758      0.001035
     -1.70182      0.06589      9.81203        -0.033805      0.003551     -0.000711
     -1.76139      1.36231      2.46763        -0.007467     -0.039832      0.003494
     -1.69066      1.12400      7.39812        -0.015231      0.042666      0.038371
     -1.06118      1.90326      4.93656        -0.033286     -0.012288     -0.003973
     -0.85258      3.56512      6.97126         0.027329     -0.015724     -0.008433
     -0.78291     -1.39053      7.77339         0.039035      0.047738     -0.029119
     -0.58661     -1.08402     11.96238         0.029931      0.002552     -0.009306
     -4.02883      1.61320      9.35346         0.365116      1.069833      0.082733
      0.72134     -3.50034      7.73020         0.033346     -0.003569     -0.019692
      0.77154      5.63823      6.68424         0.035694     -0.056234      0.010194
      0.78403      1.21491      3.10576        -0.009574     -0.027317     -0.010207
      0.84081     -1.83477      9.85483        -0.043019     -0.035374     -0.012415
      0.89116      1.51157      6.72563        -0.028372     -0.060899     -0.018166
      1.47680     -4.92614      9.83624         0.027392     -0.029229     -0.015297
      1.86798     -1.12226      7.54150         0.056172     -0.023352      0.019371
      1.85457     -0.49335      4.87320         0.042112      0.054045     -0.006657
     -2.09136      1.07133     12.23437         0.000168     -0.013851     -0.025142
      2.04356     -1.26560     12.16217         0.032212     -0.038943     -0.039590
      2.14852     -0.88408      2.29371         0.023843     -0.007845     -0.016374
      3.39181      1.17606      3.43503         0.013821      0.009990     -0.038863
      3.67338      0.90480      6.63165         0.004310     -0.008243     -0.032970
      4.53618      3.40251      7.00896         0.023974     -0.024913     -0.004109
     -4.65690     -1.77068      8.17626         0.026402     -0.024549     -0.019766
     -1.87430     -0.27450      8.21615        -0.003249      0.020773      0.000736
     -1.88965     -0.30778     11.39014         0.007646     -0.025298     -0.005913
     -0.72999      5.08781      6.40540         0.023913     -0.011420     -0.015408
     -0.61352      1.99727      6.50804        -0.006634     -0.016621     -0.010546
     -0.59784      2.01625      3.38134        -0.005955     -0.027724     -0.003914
      0.69762     -1.94094      8.24182         0.018636      0.001040     -0.012885
      0.72055     -1.92551     11.46436         0.013929     -0.025424     -0.011130
      0.88053     -5.00322      8.33402         0.016222     -0.012192     -0.013568
      2.05030      0.27642      3.43176         0.013867     -0.004707     -0.005206
      4.91286      1.88401      6.49321         0.012053     -0.025006     -0.015324
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.09539886 eV

  ML energy  without entropy=     -319.09539886  ML energy(sigma->0) =     -319.09539886

      MLFF:  cpu time      0.0103: real time      0.0130
     LOOP+:  cpu time      0.0103: real time      0.0130

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   1.13344458
    dimer rotated by (deg.):    0.7324
    curvature along the dimer direction:  -10.6813


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.70844   -16.11833   -14.77404    -1.32658    -1.13222    -0.06763
  in kB     -29.28934   -32.09689   -29.41997    -2.64166    -2.25463    -0.13466
  external pressure =      -30.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 282831.26 kB
  total pressure  = 282800.99 kB
  Total+kin. 53653.854  330142.364  464606.742  -91129.834  364890.336 -126650.656
  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)
 -----------------------------------------------------------------------------------
      2.08868      0.25565      6.52812         0.009908     -0.026736     -0.006736
     -3.36811      2.54641      9.37331        -0.539834     -0.459171      0.133815
      1.29512     -2.42379      4.70972        -0.010452      0.019451      0.042997
      0.38230     -2.23244      5.26961         0.000261      0.104498      0.033608
      1.32710     -2.34746      3.62731         0.004122      0.025434      0.042696
      2.17717     -2.75725      5.25233        -0.010766      0.050935      0.061430
     -5.08609     -1.65453      9.74034         0.028669     -0.041538     -0.015651
     -4.29236     -3.32066      7.84631         0.020581     -0.033979     -0.024144
     -3.35909     -0.84445      7.88449         0.004774      0.009133     -0.000883
     -1.70188      0.06563      9.81196        -0.032541      0.001975     -0.000144
     -1.76152      1.36190      2.46766        -0.006977     -0.039733      0.003089
     -1.69057      1.12411      7.39839        -0.014533      0.039965      0.035705
     -1.06145      1.90317      4.93655        -0.032443     -0.012194     -0.004578
     -0.85217      3.56501      6.97109         0.029451     -0.014607     -0.009965
     -0.78248     -1.39032      7.77292         0.037651      0.049320     -0.027732
     -0.58637     -1.08403     11.96242         0.029303      0.002457     -0.009799
     -4.03204      1.61472      9.35419         0.167780      0.783814      0.074936
      0.72160     -3.50052      7.73029         0.031004     -0.004186     -0.016799
      0.77182      5.63781      6.68426         0.035412     -0.055766      0.010485
      0.78394      1.21448      3.10624        -0.009336     -0.029534     -0.005282
      0.84044     -1.83504      9.85476        -0.042007     -0.035136     -0.012548
      0.89101      1.51085      6.72495        -0.027766     -0.062204     -0.021627
      1.47695     -4.92643      9.83614         0.026813     -0.029476     -0.015115
      1.86855     -1.12256      7.54169         0.054727     -0.023290      0.018452
      1.85419     -0.49595      4.87271         0.035137      0.021205     -0.011544
     -2.09144      1.07110     12.23419        -0.000025     -0.014999     -0.022813
      2.04387     -1.26592     12.16185         0.032086     -0.038889     -0.039196
      2.14880     -0.88399      2.29313         0.025348     -0.006707     -0.018623
      3.39174      1.17574      3.43552         0.011619      0.007567     -0.032389
      3.67327      0.90463      6.63095         0.003440     -0.008626     -0.035653
      4.53633      3.40226      7.00897         0.023462     -0.024848     -0.004789
     -4.65664     -1.77092      8.17604         0.025064     -0.026209     -0.020362
     -1.87416     -0.27453      8.21608        -0.001620      0.019421     -0.000532
     -1.88951     -0.30799     11.39004         0.008523     -0.024472     -0.004897
     -0.72970      5.08758      6.40514         0.023950     -0.014205     -0.014653
     -0.61369      1.99715      6.50802        -0.008194     -0.015584     -0.009682
     -0.59808      2.01605      3.38136        -0.007068     -0.027260     -0.003513
      0.69780     -1.94114      8.24170         0.017504      0.000187     -0.013603
      0.72066     -1.92572     11.46433         0.013253     -0.025423     -0.011939
      0.88072     -5.00341      8.33390         0.016732     -0.010701     -0.013553
      2.05039      0.27616      3.43094         0.014481     -0.005431     -0.012764
      4.91295      1.88382      6.49304         0.012508     -0.024458     -0.015708
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.09977205 eV

  ML energy  without entropy=     -319.09977205  ML energy(sigma->0) =     -319.09977205

      MLFF:  cpu time      0.0099: real time      0.0190
     LOOP+:  cpu time      0.0099: real time      0.0190

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.80506540


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.20361   -14.98778   -14.80787    -0.34178    -1.10910    -0.02063
  in kB     -28.28405   -29.84560   -29.48734    -0.68060    -2.20858    -0.04108
  external pressure =      -29.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 282831.26 kB
  total pressure  = 282802.05 kB
  Total+kin. 53654.859  330144.615  464606.675  -91127.873  364890.382 -126650.562
  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)
 -----------------------------------------------------------------------------------
      2.08909      0.25387      6.52740         0.010848     -0.019345     -0.000810
     -3.37905      2.54708      9.38039         0.424515      0.872547      0.163276
      1.29467     -2.42285      4.71182        -0.010680      0.037849      0.046735
      0.38264     -2.22696      5.27148        -0.000864      0.095543      0.028823
      1.32759     -2.34517      3.62946        -0.002546      0.006297      0.042060
      2.17696     -2.75408      5.25543        -0.016587      0.033996      0.057822
     -5.08409     -1.65613      9.73932         0.023463     -0.039952     -0.015774
     -4.29165     -3.32243      7.84479         0.022085     -0.028178     -0.019818
     -3.35866     -0.84356      7.88512         0.001509      0.006291     -0.005595
     -1.70328      0.06529      9.81168        -0.035133      0.004965      0.002459
     -1.76215      1.35975      2.46795        -0.003436     -0.036231      0.001266
     -1.69102      1.12600      7.40085        -0.019523      0.035821      0.028807
     -1.06309      1.90261      4.93642        -0.027907     -0.011840     -0.007986
     -0.85058      3.56438      6.97032         0.031949     -0.011058     -0.014001
     -0.78025     -1.38889      7.77042         0.029991      0.055858     -0.018388
     -0.58487     -1.08400     11.96259         0.027130      0.001960     -0.012733
     -4.04310      1.63334      9.35849        -0.750805     -0.556272      0.031261
      0.72367     -3.50119      7.72955         0.022705     -0.003422     -0.015030
      0.77351      5.63529      6.68441         0.033687     -0.053991      0.011715
      0.78340      1.21308      3.10622        -0.007300     -0.030614     -0.005417
      0.83814     -1.83669      9.85441        -0.036770     -0.034189     -0.012663
      0.88990      1.50759      6.72327        -0.025195     -0.059203     -0.017263
      1.47813     -4.92789      9.83547         0.025964     -0.027650     -0.014165
      1.87189     -1.12392      7.54295         0.046702     -0.018782      0.013752
      1.85551     -0.49520      4.87191         0.032980      0.003935     -0.009452
     -2.09178      1.07036     12.23225         0.000506     -0.015348     -0.018826
      2.04572     -1.26766     12.16003         0.031574     -0.036977     -0.035869
      2.14984     -0.88404      2.29159         0.028244     -0.007028     -0.014179
      3.39234      1.17552      3.43446         0.007977      0.010344     -0.034420
      3.67320      0.90401      6.62878         0.003671     -0.007597     -0.031024
      4.53746      3.40099      7.00914         0.022652     -0.022724     -0.008148
     -4.65508     -1.77240      8.17491         0.018210     -0.033558     -0.020841
     -1.87330     -0.27434      8.21577         0.003713      0.020126     -0.003533
     -1.88882     -0.30940     11.38962         0.011072     -0.020271      0.000270
     -0.72852      5.08675      6.40436         0.019351     -0.021204     -0.004610
     -0.61412      1.99629      6.50778        -0.011472     -0.012289     -0.006136
     -0.59871      2.01456      3.38130        -0.004663     -0.027955     -0.003104
      0.69920     -1.94173      8.24110         0.014176      0.000103     -0.016904
      0.72140     -1.92700     11.46419         0.010524     -0.025051     -0.015538
      0.88166     -5.00439      8.33322         0.016692     -0.001902     -0.013339
      2.05097      0.27585      3.43003         0.017068     -0.000258     -0.016886
      4.91334      1.88253      6.49229         0.013921     -0.022744     -0.015794
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.11141898 eV

  ML energy  without entropy=     -319.11141898  ML energy(sigma->0) =     -319.11141898

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

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.98397635


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.21668   -15.01897   -14.82347    -0.35382    -1.13592    -0.02524
  in kB     -28.31008   -29.90770   -29.51841    -0.70456    -2.26198    -0.05026
  external pressure =      -29.25 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 282831.26 kB
  total pressure  = 282802.01 kB
  Total+kin. 53654.833  330144.553  464606.644  -91127.897  364890.328 -126650.571
  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)
 -----------------------------------------------------------------------------------
      2.08908      0.25391      6.52683         0.010657     -0.019292     -0.007184
     -3.37798      2.54925      9.38119         0.428496      0.897253      0.173164
      1.29217     -2.43115      4.71075        -0.039094     -0.049555      0.037616
      0.38239     -2.22726      5.27142        -0.001192      0.093783      0.027277
      1.32765     -2.34523      3.62897        -0.002221      0.005468      0.039844
      2.17687     -2.75461      5.25541        -0.019523      0.028613      0.056693
     -5.08410     -1.65607      9.73937         0.023430     -0.039615     -0.015327
     -4.29168     -3.32238      7.84481         0.021755     -0.027740     -0.019755
     -3.35876     -0.84333      7.88524         0.000738      0.008212     -0.004643
     -1.70348      0.06552      9.81171        -0.036345      0.006827      0.002677
     -1.76213      1.35980      2.46796        -0.003229     -0.035738      0.001417
     -1.69120      1.12622      7.40100        -0.021005      0.037713      0.030133
     -1.06310      1.90261      4.93642        -0.027953     -0.011909     -0.008011
     -0.85072      3.56438      6.97037         0.030598     -0.011159     -0.013619
     -0.78031     -1.38884      7.77048         0.029588      0.055832     -0.018034
     -0.58487     -1.08399     11.96257         0.027241      0.002070     -0.012806
     -4.04169      1.63508      9.35846        -0.729086     -0.532221      0.030364
      0.72376     -3.50112      7.72933         0.023560     -0.002881     -0.017541
      0.77350      5.63528      6.68441         0.033749     -0.054174      0.011673
      0.78340      1.21328      3.10573        -0.007362     -0.028540     -0.010477
      0.83813     -1.83670      9.85442        -0.036925     -0.034279     -0.012532
      0.88986      1.50777      6.72369        -0.025474     -0.057334     -0.012967
      1.47817     -4.92784      9.83547         0.026418     -0.027092     -0.014254
      1.87189     -1.12384      7.54299         0.046730     -0.018212      0.013795
      1.85615     -0.49233      4.87234         0.038842      0.031227     -0.006471
     -2.09176      1.07047     12.23210         0.000731     -0.014251     -0.020387
      2.04573     -1.26764     12.16005         0.031639     -0.036702     -0.035680
      2.14973     -0.88415      2.29193         0.027247     -0.008009     -0.011076
      3.39252      1.17581      3.43378         0.009731      0.013347     -0.041436
      3.67329      0.90408      6.62912         0.004709     -0.007005     -0.027476
      4.53750      3.40103      7.00915         0.023048     -0.022344     -0.007998
     -4.65509     -1.77240      8.17495         0.018231     -0.033616     -0.020456
     -1.87332     -0.27423      8.21580         0.003845      0.020424     -0.003488
     -1.88885     -0.30941     11.38966         0.010968     -0.020611      0.000638
     -0.72862      5.08685      6.40449         0.018353     -0.020241     -0.003308
     -0.61402      1.99627      6.50777        -0.010302     -0.012539     -0.006412
     -0.59857      2.01450      3.38127        -0.003275     -0.028571     -0.003350
      0.69925     -1.94163      8.24110         0.014908      0.001111     -0.016772
      0.72141     -1.92700     11.46420         0.010706     -0.025093     -0.015421
      0.88162     -5.00436      8.33323         0.016363     -0.001797     -0.013187
      2.05097      0.27607      3.43069         0.017079      0.001687     -0.009822
      4.91331      1.88250      6.49233         0.013626     -0.023046     -0.015402
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.11201528 eV

  ML energy  without entropy=     -319.11201528  ML energy(sigma->0) =     -319.11201528

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

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   1.00928561
    curvature along the dimer direction:  -10.5984
    trial alpha (deg):    3.6785


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.18629   -14.97306   -14.82137    -0.32271    -1.13476    -0.02685
  in kB     -28.24956   -29.81628   -29.51423    -0.64263    -2.25967    -0.05346
  external pressure =      -29.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284403.15 kB
  total pressure  = 284373.96 kB
  Total+kin. 52535.482  338648.964  461937.420  -82561.535  369541.264 -116059.678
  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)
 -----------------------------------------------------------------------------------
      2.08908      0.25390      6.52681         0.010569     -0.019593     -0.007799
     -3.37833      2.54932      9.38125         0.466101      0.947339      0.174875
      1.29208     -2.43110      4.71086        -0.034153     -0.049358      0.032325
      0.38250     -2.22719      5.27138        -0.007527      0.095330      0.031384
      1.32764     -2.34524      3.62911        -0.002734      0.005481      0.038668
      2.17678     -2.75460      5.25536        -0.017923      0.027569      0.058449
     -5.08409     -1.65608      9.73937         0.023461     -0.039483     -0.015484
     -4.29168     -3.32238      7.84480         0.021742     -0.027643     -0.019768
     -3.35875     -0.84335      7.88522         0.000637      0.008566     -0.004457
     -1.70344      0.06549      9.81171        -0.036806      0.006903      0.002475
     -1.76213      1.35980      2.46796        -0.003270     -0.035753      0.001408
     -1.69118      1.12620      7.40099        -0.021219      0.037501      0.030431
     -1.06310      1.90261      4.93642        -0.027938     -0.011891     -0.008200
     -0.85071      3.56437      6.97037         0.030721     -0.011157     -0.013703
     -0.78030     -1.38887      7.77047         0.029744      0.055624     -0.018129
     -0.58487     -1.08399     11.96258         0.027334      0.001969     -0.012723
     -4.04138      1.63534      9.35843        -0.766081     -0.583328      0.028878
      0.72375     -3.50113      7.72932         0.023575     -0.002942     -0.017444
      0.77351      5.63528      6.68440         0.033665     -0.054190      0.011635
      0.78339      1.21328      3.10574        -0.007107     -0.028698     -0.010318
      0.83813     -1.83670      9.85442        -0.036872     -0.034286     -0.012478
      0.88987      1.50777      6.72368        -0.025142     -0.057545     -0.013183
      1.47818     -4.92784      9.83546         0.026428     -0.027103     -0.014133
      1.87189     -1.12386      7.54297         0.046816     -0.018082      0.013808
      1.85610     -0.49248      4.87227         0.039248      0.032378     -0.004589
     -2.09176      1.07046     12.23210         0.000590     -0.014340     -0.020725
      2.04573     -1.26764     12.16005         0.031797     -0.036656     -0.035600
      2.14974     -0.88414      2.29190         0.027281     -0.007982     -0.011183
      3.39251      1.17581      3.43379         0.009426      0.013075     -0.041199
      3.67329      0.90407      6.62912         0.004531     -0.007096     -0.027624
      4.53750      3.40103      7.00915         0.023049     -0.022383     -0.008030
     -4.65508     -1.77240      8.17495         0.018050     -0.033981     -0.020552
     -1.87331     -0.27427      8.21578         0.004016      0.021248     -0.003276
     -1.88884     -0.30942     11.38966         0.011050     -0.020427      0.000501
     -0.72862      5.08685      6.40449         0.018319     -0.020417     -0.003071
     -0.61402      1.99627      6.50776        -0.010523     -0.012644     -0.006187
     -0.59858      2.01450      3.38127        -0.003263     -0.028707     -0.003327
      0.69926     -1.94163      8.24111         0.014807      0.000699     -0.016983
      0.72141     -1.92700     11.46420         0.010638     -0.025097     -0.015464
      0.88162     -5.00437      8.33323         0.016363     -0.001589     -0.013266
      2.05097      0.27605      3.43069         0.016968      0.001736     -0.010536
      4.91331      1.88250      6.49233         0.013628     -0.023047     -0.015409
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.11156401 eV

  ML energy  without entropy=     -319.11156401  ML energy(sigma->0) =     -319.11156401

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

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   1.07017887
    dimer rotated by (deg.):    0.7862
    curvature along the dimer direction:  -10.6172


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.33540   -15.19650   -14.81092    -0.47733    -1.11268    -0.02345
  in kB     -28.54649   -30.26123   -29.49341    -0.95051    -2.21572    -0.04670
  external pressure =      -29.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283151.10 kB
  total pressure  = 283121.67 kB
  Total+kin. 53154.930  332081.463  464128.602  -89428.541  366005.294 -124597.051
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08917      0.25360      6.52730         0.010706     -0.019044     -0.001496
     -3.37945      2.54923      9.38169         0.253501      0.629756      0.155494
      1.29458     -2.42265      4.71220        -0.011440      0.032992      0.045624
      0.38268     -2.22603      5.27179        -0.001661      0.095589      0.028995
      1.32765     -2.34487      3.62984        -0.002304      0.006504      0.041502
      2.17689     -2.75360      5.25596        -0.016632      0.034540      0.057864
     -5.08378     -1.65643      9.73916         0.022823     -0.040411     -0.015088
     -4.29151     -3.32272      7.84455         0.022219     -0.028501     -0.019247
     -3.35860     -0.84343      7.88519         0.001948      0.005051     -0.006494
     -1.70355      0.06525      9.81165        -0.034784      0.005361      0.002449
     -1.76224      1.35938      2.46798        -0.002986     -0.035625      0.000792
     -1.69112      1.12633      7.40124        -0.019689      0.035706      0.027353
     -1.06337      1.90251      4.93638        -0.027294     -0.011762     -0.007677
     -0.85030      3.56427      6.97019         0.030570     -0.011615     -0.012682
     -0.77990     -1.38857      7.77006         0.029850      0.055660     -0.017575
     -0.58462     -1.08399     11.96259         0.027033      0.001902     -0.012998
     -4.04629      1.63442      9.35911        -0.574623     -0.321138      0.036508
      0.72399     -3.50129      7.72941         0.021696     -0.002321     -0.015389
      0.77380      5.63483      6.68445         0.033493     -0.053501      0.011887
      0.78331      1.21283      3.10621        -0.006999     -0.030534     -0.005534
      0.83776     -1.83698      9.85433        -0.035884     -0.033948     -0.013095
      0.88970      1.50703      6.72302        -0.025268     -0.058233     -0.016294
      1.47835     -4.92814      9.83535         0.025625     -0.027218     -0.014327
      1.87243     -1.12414      7.54315         0.045662     -0.018247      0.013299
      1.85575     -0.49509      4.87179         0.034129      0.006865     -0.009119
     -2.09183      1.07022     12.23195         0.001329     -0.015075     -0.017108
      2.04604     -1.26798     12.15971         0.030627     -0.036984     -0.035854
      2.15004     -0.88406      2.29136         0.028085     -0.007306     -0.013265
      3.39244      1.17552      3.43424         0.007795      0.011274     -0.034726
      3.67320      0.90391      6.62843         0.003778     -0.007326     -0.030151
      4.53766      3.40077      7.00914         0.022383     -0.022538     -0.008612
     -4.65484     -1.77267      8.17472         0.018407     -0.031974     -0.020116
     -1.87318     -0.27426      8.21572         0.001407      0.020726     -0.002815
     -1.88871     -0.30962     11.38957         0.010202     -0.020030      0.000039
     -0.72833      5.08660      6.40425         0.019968     -0.020045     -0.005793
     -0.61421      1.99615      6.50774        -0.011041     -0.012420     -0.006906
     -0.59880      2.01430      3.38128        -0.004164     -0.027240     -0.003366
      0.69941     -1.94181      8.24098         0.013466      0.001118     -0.016146
      0.72152     -1.92722     11.46414         0.010682     -0.024604     -0.015345
      0.88182     -5.00452      8.33310         0.016154     -0.002065     -0.013209
      2.05108      0.27581      3.42987         0.017050     -0.000959     -0.015651
      4.91342      1.88231      6.49216         0.014179     -0.022380     -0.015730
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.11543721 eV

  ML energy  without entropy=     -319.11543721  ML energy(sigma->0) =     -319.11543721

      MLFF:  cpu time      0.0098: real time      0.0165
     LOOP+:  cpu time      0.0098: real time      0.0165

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.69644336


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.95674   -16.14689   -14.83342    -1.10286    -1.13089    -0.03900
  in kB     -29.78378   -32.15376   -29.53822    -2.19615    -2.25197    -0.07765
  external pressure =      -30.49 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283151.10 kB
  total pressure  = 283120.61 kB
  Total+kin. 53153.693  332079.571  464128.557  -89429.786  366005.258 -124597.082
  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)
 -----------------------------------------------------------------------------------
      2.08954      0.25232      6.52685         0.010037     -0.017607     -0.004671
     -3.38133      2.55926      9.38775        -0.528741     -0.465122      0.116814
      1.29417     -2.42171      4.71398        -0.015143      0.011092      0.040799
      0.38287     -2.22169      5.27323        -0.004753      0.096085      0.029492
      1.32792     -2.34342      3.63159        -0.001206      0.007353      0.039244
      2.17658     -2.75133      5.25846        -0.017566      0.036790      0.057676
     -5.08232     -1.65783      9.73837         0.019851     -0.042539     -0.011871
     -4.29084     -3.32409      7.84342         0.022868     -0.030018     -0.016579
     -3.35833     -0.84283      7.88550         0.004104     -0.000941     -0.010811
     -1.70477      0.06511      9.81151        -0.032837      0.007070      0.002454
     -1.76266      1.35769      2.46817        -0.000865     -0.032801     -0.001440
     -1.69161      1.12786      7.40303        -0.019974      0.035117      0.020327
     -1.06466      1.90205      4.93622        -0.024434     -0.011379     -0.006240
     -0.84898      3.56377      6.96958         0.023873     -0.014309     -0.006266
     -0.77823     -1.38710      7.76836         0.029068      0.054795     -0.013763
     -0.58342     -1.08396     11.96255         0.026598      0.001627     -0.014223
     -4.06121      1.63947      9.36204         0.231767      0.737727      0.064846
      0.72548     -3.50173      7.72880         0.017014      0.002822     -0.017439
      0.77519      5.63272      6.68467         0.032560     -0.051163      0.012640
      0.78290      1.21166      3.10613        -0.005593     -0.030207     -0.006065
      0.83598     -1.83835      9.85398        -0.031804     -0.032816     -0.015189
      0.88875      1.50442      6.72183        -0.025690     -0.053678     -0.011741
      1.47934     -4.92932      9.83479         0.024060     -0.025199     -0.015117
      1.87496     -1.12517      7.54406         0.040669     -0.015814      0.011130
      1.85691     -0.49459      4.87121         0.039418      0.020107     -0.007738
     -2.09203      1.06961     12.23058         0.005168     -0.013647     -0.009245
      2.04750     -1.26943     12.15823         0.026208     -0.036998     -0.035764
      2.15097     -0.88417      2.29028         0.027271     -0.008797     -0.008871
      3.39289      1.17550      3.43321         0.006998      0.015650     -0.036223
      3.67319      0.90345      6.62678         0.004289     -0.006052     -0.026069
      4.53858      3.39976      7.00915         0.021136     -0.021651     -0.010776
     -4.65370     -1.77392      8.17382         0.019323     -0.024352     -0.016648
     -1.87263     -0.27392      8.21549        -0.009143      0.023262      0.000426
     -1.88817     -0.31069     11.38933         0.005917     -0.018637     -0.001301
     -0.72741      5.08587      6.40373         0.022870     -0.014456     -0.011451
     -0.61459      1.99550      6.50753        -0.009178     -0.013035     -0.010362
     -0.59923      2.01309      3.38121        -0.001840     -0.023887     -0.004584
      0.70041     -1.94216      8.24042         0.010298      0.005837     -0.012544
      0.72208     -1.92827     11.46388         0.011439     -0.022485     -0.014459
      0.88256     -5.00514      8.33255         0.013567     -0.002874     -0.012984
      2.05161      0.27562      3.42913         0.017023     -0.004172     -0.010000
      4.91381      1.88129      6.49153         0.015374     -0.020696     -0.015411
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.12405547 eV

  ML energy  without entropy=     -319.12405547  ML energy(sigma->0) =     -319.12405547

      MLFF:  cpu time      0.0110: real time      0.0124
     LOOP+:  cpu time      0.0110: real time      0.0124

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.77599155


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.96516   -16.17322   -14.84913    -1.11114    -1.15819    -0.04472
  in kB     -29.80056   -32.20620   -29.56950    -2.21265    -2.30634    -0.08905
  external pressure =      -30.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283151.10 kB
  total pressure  = 283120.57 kB
  Total+kin. 53153.676  332079.518  464128.526  -89429.803  366005.204 -124597.093
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08952      0.25235      6.52628         0.009853     -0.017526     -0.011072
     -3.38034      2.56145      9.38856        -0.516494     -0.429791      0.125653
      1.29165     -2.43000      4.71293        -0.043975     -0.078130      0.031454
      0.38265     -2.22197      5.27316        -0.005639      0.094708      0.028359
      1.32798     -2.34348      3.63113        -0.000977      0.006505      0.036804
      2.17647     -2.75185      5.25843        -0.020502      0.031266      0.056680
     -5.08232     -1.65777      9.73842         0.019839     -0.042132     -0.011450
     -4.29087     -3.32404      7.84343         0.022540     -0.029547     -0.016521
     -3.35843     -0.84260      7.88562         0.003333      0.001054     -0.009834
     -1.70496      0.06533      9.81154        -0.034120      0.008917      0.002629
     -1.76264      1.35774      2.46818        -0.000660     -0.032315     -0.001285
     -1.69179      1.12808      7.40318        -0.021556      0.036908      0.021737
     -1.06467      1.90204      4.93622        -0.024478     -0.011453     -0.006294
     -0.84913      3.56376      6.96963         0.022568     -0.014368     -0.005920
     -0.77828     -1.38706      7.76841         0.028668      0.054747     -0.013437
     -0.58342     -1.08394     11.96253         0.026720      0.001726     -0.014285
     -4.05973      1.64127      9.36200         0.246298      0.753027      0.065104
      0.72557     -3.50166      7.72858         0.017846      0.003374     -0.019893
      0.77518      5.63272      6.68467         0.032604     -0.051343      0.012576
      0.78290      1.21185      3.10565        -0.005607     -0.028183     -0.011102
      0.83596     -1.83836      9.85399        -0.031956     -0.032909     -0.015060
      0.88871      1.50460      6.72224        -0.025918     -0.051859     -0.007470
      1.47938     -4.92927      9.83479         0.024514     -0.024638     -0.015197
      1.87495     -1.12509      7.54409         0.040697     -0.015273      0.011120
      1.85754     -0.49174      4.87162         0.045312      0.047538     -0.004646
     -2.09201      1.06972     12.23044         0.005349     -0.012576     -0.010856
      2.04750     -1.26941     12.15825         0.026309     -0.036704     -0.035553
      2.15087     -0.88428      2.29061         0.026257     -0.009817     -0.005731
      3.39306      1.17579      3.43254         0.008704      0.018615     -0.043263
      3.67329      0.90352      6.62712         0.005317     -0.005479     -0.022529
      4.53862      3.39980      7.00917         0.021535     -0.021274     -0.010632
     -4.65371     -1.77393      8.17386         0.019306     -0.024485     -0.016284
     -1.87264     -0.27383      8.21552        -0.008845      0.023438      0.000389
     -1.88820     -0.31070     11.38937         0.005828     -0.018938     -0.000959
     -0.72750      5.08597      6.40386         0.021893     -0.013568     -0.010130
     -0.61449      1.99548      6.50751        -0.008073     -0.013291     -0.010576
     -0.59910      2.01304      3.38119        -0.000465     -0.024527     -0.004823
      0.70046     -1.94206      8.24043         0.011031      0.006784     -0.012410
      0.72209     -1.92827     11.46389         0.011606     -0.022533     -0.014350
      0.88253     -5.00511      8.33256         0.013240     -0.002741     -0.012885
      2.05162      0.27584      3.42979         0.017019     -0.002207     -0.003043
      4.91378      1.88126      6.49157         0.015078     -0.021001     -0.015017
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.12472855 eV

  ML energy  without entropy=     -319.12472855  ML energy(sigma->0) =     -319.12472855

      MLFF:  cpu time      0.0112: real time      0.0115
     LOOP+:  cpu time      0.0112: real time      0.0115

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.79495307
    curvature along the dimer direction:  -10.8279
    trial alpha (deg):    3.7070


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.99005   -16.22309   -14.84866    -1.15191    -1.15936    -0.04783
  in kB     -29.85011   -32.30550   -29.56856    -2.29383    -2.30866    -0.09525
  external pressure =      -30.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 281661.77 kB
  total pressure  = 281631.20 kB
  Total+kin. 48886.173  335305.293  460702.123  -87137.280  367842.033 -119741.143
  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)
 -----------------------------------------------------------------------------------
      2.08952      0.25234      6.52627         0.009728     -0.018115     -0.012121
     -3.38027      2.56198      9.38856        -0.558829     -0.490428      0.124207
      1.29159     -2.42996      4.71302        -0.041005     -0.079255      0.026759
      0.38272     -2.22189      5.27314        -0.010179      0.095944      0.031384
      1.32796     -2.34349      3.63125        -0.001052      0.007275      0.035938
      2.17639     -2.75184      5.25840        -0.018877      0.030986      0.058289
     -5.08232     -1.65778      9.73842         0.019865     -0.042239     -0.011423
     -4.29087     -3.32405      7.84343         0.022531     -0.029748     -0.016551
     -3.35841     -0.84262      7.88560         0.003386      0.001114     -0.009746
     -1.70493      0.06530      9.81153        -0.034296      0.008965      0.002381
     -1.76264      1.35774      2.46818        -0.000704     -0.032321     -0.001308
     -1.69177      1.12805      7.40317        -0.021475      0.037051      0.021774
     -1.06466      1.90204      4.93621        -0.024549     -0.011419     -0.006167
     -0.84912      3.56376      6.96962         0.022253     -0.014736     -0.005513
     -0.77827     -1.38708      7.76840         0.029034      0.054326     -0.013646
     -0.58342     -1.08394     11.96254         0.026750      0.001730     -0.014242
     -4.05980      1.64107      9.36203         0.288688      0.811257      0.066956
      0.72557     -3.50167      7.72858         0.017937      0.003435     -0.020008
      0.77519      5.63271      6.68466         0.032636     -0.051330      0.012567
      0.78290      1.21185      3.10566        -0.005692     -0.028054     -0.011060
      0.83596     -1.83836      9.85399        -0.031934     -0.032907     -0.015039
      0.88872      1.50459      6.72223        -0.026048     -0.051794     -0.007554
      1.47938     -4.92927      9.83479         0.024496     -0.024640     -0.015245
      1.87496     -1.12511      7.54407         0.040727     -0.015296      0.011293
      1.85750     -0.49190      4.87156         0.046097      0.050133     -0.003247
     -2.09201      1.06971     12.23043         0.005426     -0.012569     -0.010908
      2.04751     -1.26941     12.15825         0.026227     -0.036763     -0.035639
      2.15087     -0.88427      2.29059         0.026229     -0.010047     -0.005976
      3.39305      1.17578      3.43255         0.008769      0.018634     -0.043128
      3.67329      0.90351      6.62711         0.005306     -0.005452     -0.022600
      4.53862      3.39980      7.00916         0.021525     -0.021319     -0.010649
     -4.65371     -1.77393      8.17385         0.019478     -0.024126     -0.016225
     -1.87262     -0.27387      8.21550        -0.009566      0.024285      0.000966
     -1.88819     -0.31071     11.38936         0.005657     -0.018975     -0.001262
     -0.72750      5.08596      6.40385         0.022051     -0.013063     -0.010481
     -0.61449      1.99548      6.50751        -0.007883     -0.013622     -0.010722
     -0.59910      2.01304      3.38119        -0.000289     -0.024543     -0.004928
      0.70047     -1.94207      8.24044         0.011047      0.006813     -0.012368
      0.72209     -1.92827     11.46389         0.011694     -0.022481     -0.014283
      0.88253     -5.00512      8.33256         0.012982     -0.002932     -0.012822
      2.05161      0.27582      3.42978         0.016842     -0.002723     -0.002611
      4.91378      1.88126      6.49157         0.015016     -0.021051     -0.015043
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.12428411 eV

  ML energy  without entropy=     -319.12428411  ML energy(sigma->0) =     -319.12428411

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

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.86369105
    dimer rotated by (deg.):    0.6105
    curvature along the dimer direction:  -10.8429


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.86428   -15.95362   -14.83486    -0.93726    -1.12561    -0.03225
  in kB     -29.59967   -31.76890   -29.54108    -1.86640    -2.24146    -0.06423
  external pressure =      -30.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 282904.42 kB
  total pressure  = 282874.12 kB
  Total+kin. 52408.308  332563.282  463650.766  -89018.318  366327.279 -123780.519
  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)
 -----------------------------------------------------------------------------------
      2.08963      0.25206      6.52677         0.010071     -0.016518     -0.003991
     -3.38325      2.55941      9.38906        -0.365277     -0.244312      0.122177
      1.29407     -2.42150      4.71439        -0.015209      0.013710      0.041152
      0.38289     -2.22071      5.27355        -0.005028      0.094852      0.028897
      1.32796     -2.34317      3.63199        -0.002188      0.004748      0.039159
      2.17648     -2.75085      5.25903        -0.018421      0.034333      0.057294
     -5.08203     -1.65818      9.73821         0.019397     -0.041870     -0.012017
     -4.29067     -3.32440      7.84319         0.022963     -0.029273     -0.016007
     -3.35827     -0.84274      7.88552         0.003696     -0.001077     -0.011047
     -1.70507      0.06510      9.81150        -0.033466      0.007529      0.002562
     -1.76273      1.35733      2.46819        -0.000310     -0.032203     -0.001828
     -1.69175      1.12821      7.40338        -0.021066      0.034213      0.019546
     -1.06494      1.90194      4.93617        -0.023454     -0.011307     -0.006883
     -0.84870      3.56364      6.96946         0.024266     -0.013673     -0.007048
     -0.77787     -1.38669      7.76804         0.028218      0.054950     -0.012892
     -0.58315     -1.08395     11.96250         0.026351      0.001384     -0.014356
     -4.06286      1.64252      9.36270         0.074958      0.516075      0.057098
      0.72577     -3.50179      7.72865         0.015730      0.002808     -0.017116
      0.77551      5.63223      6.68474         0.032166     -0.050518      0.012500
      0.78282      1.21138      3.10611        -0.005283     -0.030404     -0.005906
      0.83560     -1.83866      9.85388        -0.030757     -0.032474     -0.014952
      0.88852      1.50384      6.72160        -0.025020     -0.053126     -0.011274
      1.47957     -4.92958      9.83466         0.023682     -0.024712     -0.014949
      1.87548     -1.12538      7.54424         0.039595     -0.015064      0.010477
      1.85721     -0.49446      4.87109         0.039025      0.017282     -0.007440
     -2.09205      1.06947     12.23034         0.005046     -0.013586     -0.008832
      2.04781     -1.26978     12.15788         0.026149     -0.036523     -0.035047
      2.15120     -0.88422      2.29008         0.027647     -0.008599     -0.008447
      3.39298      1.17554      3.43294         0.006325      0.015906     -0.036192
      3.67320      0.90336      6.62644         0.004403     -0.005843     -0.025408
      4.53879      3.39953      7.00912         0.020892     -0.021258     -0.011099
     -4.65346     -1.77420      8.17362         0.018447     -0.025626     -0.016617
     -1.87257     -0.27380      8.21546        -0.008135      0.023134     -0.000082
     -1.88807     -0.31091     11.38928         0.006420     -0.018005     -0.000594
     -0.72719      5.08571      6.40361         0.022196     -0.015787     -0.009845
     -0.61468      1.99536      6.50746        -0.009731     -0.012583     -0.009569
     -0.59931      2.01283      3.38118        -0.001485     -0.024017     -0.004396
      0.70060     -1.94220      8.24030         0.009819      0.005507     -0.013125
      0.72220     -1.92850     11.46380         0.011039     -0.022285     -0.014674
      0.88272     -5.00524      8.33242         0.013590     -0.001756     -0.012955
      2.05175      0.27558      3.42898         0.017426     -0.003528     -0.010845
      4.91391      1.88106      6.49139         0.015313     -0.020502     -0.015429
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.12737335 eV

  ML energy  without entropy=     -319.12737335  ML energy(sigma->0) =     -319.12737335

      MLFF:  cpu time      0.0098: real time      0.0209
     LOOP+:  cpu time      0.0098: real time      0.0209

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.52460623


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.46246   -15.13906   -14.84814    -0.22531    -1.09874     0.00019
  in kB     -28.79952   -30.14685   -29.56753    -0.44866    -2.18796     0.00037
  external pressure =      -29.50 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 282904.42 kB
  total pressure  = 282874.92 kB
  Total+kin. 52409.108  332564.904  463650.740  -89016.900  366327.333 -123780.455
  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)
 -----------------------------------------------------------------------------------
      2.09000      0.25099      6.52642         0.010215     -0.011954     -0.001088
     -3.39131      2.56004      9.39456         0.351070      0.708788      0.149666
      1.29365     -2.42060      4.71611        -0.015343      0.025326      0.042862
      0.38296     -2.21660      5.27489        -0.005730      0.089949      0.026252
      1.32812     -2.34212      3.63367        -0.006176     -0.006305      0.039068
      2.17605     -2.74887      5.26143        -0.022564      0.023855      0.055363
     -5.08081     -1.65965      9.73754         0.017561     -0.038934     -0.012617
     -4.28993     -3.32570      7.84223         0.023335     -0.026240     -0.013594
     -3.35804     -0.84235      7.88559         0.001991     -0.001716     -0.011983
     -1.70630      0.06509      9.81144        -0.036235      0.009555      0.002964
     -1.76302      1.35578      2.46830         0.002010     -0.029704     -0.003459
     -1.69233      1.12967      7.40482        -0.025490      0.030421      0.016280
     -1.06611      1.90148      4.93598        -0.019314     -0.011014     -0.009600
     -0.84753      3.56312      6.96898         0.025713     -0.011124     -0.010121
     -0.77640     -1.38501      7.76674         0.024612      0.055694     -0.009186
     -0.58202     -1.08390     11.96229         0.025345      0.000317     -0.014893
     -4.06977      1.65532      9.36547        -0.612774     -0.442485      0.020259
      0.72698     -3.50205      7.72802         0.010334      0.002698     -0.016022
      0.77684      5.63017      6.68504         0.030471     -0.047734      0.011823
      0.78248      1.21021      3.10599        -0.003970     -0.031271     -0.005223
      0.83401     -1.83999      9.85345        -0.026407     -0.031042     -0.013996
      0.88757      1.50142      6.72066        -0.022346     -0.050763     -0.009275
      1.48054     -4.93069      9.83410         0.022104     -0.022667     -0.014226
      1.87767     -1.12626      7.54498         0.035015     -0.011913      0.007727
      1.85847     -0.49391      4.87060         0.037303      0.005154     -0.006238
     -2.09212      1.06888     12.22931         0.004550     -0.013260     -0.007123
      2.04912     -1.27122     12.15644         0.025919     -0.034437     -0.031993
      2.15217     -0.88440      2.28925         0.029235     -0.007777     -0.006683
      3.39337      1.17573      3.43181         0.003510      0.016982     -0.036077
      3.67326      0.90298      6.62501         0.004871     -0.004964     -0.022647
      4.53968      3.39858      7.00899         0.019870     -0.019601     -0.012459
     -4.65246     -1.77534      8.17281         0.014955     -0.030473     -0.016350
     -1.87232     -0.27327      8.21531        -0.004212      0.022834     -0.002027
     -1.88764     -0.31186     11.38911         0.008225     -0.015053      0.002008
     -0.72629      5.08504      6.40312         0.019435     -0.021036     -0.003317
     -0.61506      1.99476      6.50719        -0.012212     -0.010668     -0.006102
     -0.59962      2.01172      3.38108         0.000014     -0.024503     -0.003628
      0.70139     -1.94236      8.23977         0.007872      0.004089     -0.015577
      0.72272     -1.92948     11.46344         0.009380     -0.021398     -0.015570
      0.88339     -5.00569      8.33189         0.013651      0.002892     -0.013183
      2.05232      0.27540      3.42836         0.019161     -0.000819     -0.014527
      4.91437      1.88012      6.49078         0.015049     -0.019700     -0.015491
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.13345819 eV

  ML energy  without entropy=     -319.13345819  ML energy(sigma->0) =     -319.13345819

      MLFF:  cpu time      0.0098: real time      0.0140
     LOOP+:  cpu time      0.0098: real time      0.0140

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.80500353


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.47617   -15.17049   -14.86364    -0.24052    -1.12507    -0.00529
  in kB     -28.82681   -30.20942   -29.59838    -0.47895    -2.24039    -0.01053
  external pressure =      -29.54 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 282904.42 kB
  total pressure  = 282874.88 kB
  Total+kin. 52409.080  332564.842  463650.709  -89016.931  366327.280 -123780.465
  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)
 -----------------------------------------------------------------------------------
      2.08999      0.25102      6.52585         0.010014     -0.011973     -0.007620
     -3.39030      2.56232      9.39537         0.355864      0.735539      0.158921
      1.29112     -2.42889      4.71507        -0.044529     -0.063273      0.034011
      0.38274     -2.21687      5.27481        -0.006437      0.088655      0.025058
      1.32818     -2.34218      3.63322        -0.006015     -0.007299      0.036642
      2.17593     -2.74939      5.26139        -0.025474      0.018259      0.054438
     -5.08081     -1.65960      9.73759         0.017555     -0.038571     -0.012191
     -4.28996     -3.32565      7.84224         0.023004     -0.025811     -0.013545
     -3.35813     -0.84213      7.88570         0.001232      0.000202     -0.011022
     -1.70648      0.06531      9.81146        -0.037420      0.011341      0.003134
     -1.76300      1.35583      2.46831         0.002215     -0.029221     -0.003306
     -1.69250      1.12988      7.40497        -0.026960      0.032209      0.017627
     -1.06611      1.90148      4.93598        -0.019363     -0.011091     -0.009635
     -0.84767      3.56312      6.96903         0.024400     -0.011229     -0.009762
     -0.77645     -1.38498      7.76679         0.024247      0.055614     -0.008874
     -0.58202     -1.08389     11.96227         0.025470      0.000421     -0.014950
     -4.06831      1.65708      9.36544        -0.590896     -0.418842      0.019882
      0.72707     -3.50198      7.72780         0.011154      0.003223     -0.018569
      0.77684      5.63017      6.68504         0.030538     -0.047923      0.011764
      0.78248      1.21041      3.10550        -0.004014     -0.029217     -0.010261
      0.83399     -1.84000      9.85346        -0.026558     -0.031139     -0.013870
      0.88753      1.50160      6.72107        -0.022609     -0.048937     -0.005003
      1.48058     -4.93064      9.83409         0.022557     -0.022104     -0.014326
      1.87767     -1.12619      7.54501         0.035044     -0.011393      0.007730
      1.85910     -0.49109      4.87100         0.043275      0.032769     -0.003175
     -2.09209      1.06899     12.22917         0.004760     -0.012174     -0.008718
      2.04912     -1.27119     12.15646         0.026002     -0.034151     -0.031799
      2.15207     -0.88450      2.28958         0.028215     -0.008807     -0.003611
      3.39354      1.17602      3.43114         0.005234      0.019966     -0.043126
      3.67335      0.90305      6.62535         0.005923     -0.004384     -0.019096
      4.53972      3.39862      7.00900         0.020271     -0.019224     -0.012317
     -4.65247     -1.77534      8.17285         0.014965     -0.030554     -0.015976
     -1.87233     -0.27319      8.21534        -0.004025      0.023051     -0.002005
     -1.88766     -0.31187     11.38914         0.008135     -0.015398      0.002337
     -0.72638      5.08513      6.40325         0.018460     -0.020086     -0.002032
     -0.61495      1.99474      6.50718        -0.011039     -0.010960     -0.006368
     -0.59948      2.01167      3.38105         0.001407     -0.025137     -0.003876
      0.70144     -1.94226      8.23978         0.008638      0.005073     -0.015440
      0.72273     -1.92948     11.46345         0.009570     -0.021442     -0.015455
      0.88335     -5.00566      8.33190         0.013289      0.002970     -0.013043
      2.05232      0.27562      3.42902         0.019163      0.001063     -0.007475
      4.91434      1.88009      6.49082         0.014739     -0.020016     -0.015099
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.13417583 eV

  ML energy  without entropy=     -319.13417583  ML energy(sigma->0) =     -319.13417583

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

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.83241380
    curvature along the dimer direction:  -10.7884
    trial alpha (deg):    3.1151


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.45168   -15.13469   -14.86292    -0.21543    -1.12384    -0.00655
  in kB     -28.77804   -30.13814   -29.59695    -0.42900    -2.23794    -0.01304
  external pressure =      -29.50 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284171.32 kB
  total pressure  = 284141.82 kB
  Total+kin. 51190.148  339982.586  461252.727  -81201.599  370660.686 -113026.133
  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)
 -----------------------------------------------------------------------------------
      2.08998      0.25100      6.52583         0.009979     -0.012192     -0.008093
     -3.39059      2.56241      9.39540         0.386110      0.774424      0.160746
      1.29103     -2.42884      4.71518        -0.039980     -0.063323      0.028754
      0.38282     -2.21679      5.27479        -0.011589      0.089918      0.028410
      1.32816     -2.34220      3.63333        -0.006468     -0.007202      0.036577
      2.17585     -2.74939      5.26137        -0.024613      0.017573      0.055690
     -5.08081     -1.65961      9.73759         0.017573     -0.038467     -0.012306
     -4.28996     -3.32565      7.84224         0.022990     -0.025742     -0.013556
     -3.35812     -0.84215      7.88569         0.001140      0.000498     -0.010861
     -1.70645      0.06528      9.81146        -0.037798      0.011419      0.003000
     -1.76300      1.35583      2.46831         0.002174     -0.029231     -0.003319
     -1.69248      1.12986      7.40496        -0.027137      0.032138      0.017844
     -1.06611      1.90148      4.93598        -0.019367     -0.011072     -0.009757
     -0.84766      3.56312      6.96902         0.024475     -0.011278     -0.009809
     -0.77644     -1.38500      7.76678         0.024359      0.055449     -0.008953
     -0.58201     -1.08389     11.96228         0.025535      0.000346     -0.014895
     -4.06803      1.65729      9.36543        -0.620684     -0.458768      0.018377
      0.72706     -3.50199      7.72780         0.011169      0.003141     -0.018485
      0.77684      5.63016      6.68504         0.030484     -0.047926      0.011730
      0.78248      1.21040      3.10551        -0.003874     -0.029308     -0.010159
      0.83399     -1.84000      9.85346        -0.026510     -0.031142     -0.013808
      0.88754      1.50160      6.72106        -0.022379     -0.049085     -0.005170
      1.48058     -4.93064      9.83409         0.022560     -0.022113     -0.014234
      1.87767     -1.12620      7.54499         0.035138     -0.011279      0.007757
      1.85906     -0.49122      4.87095         0.043637      0.033810     -0.001734
     -2.09210      1.06899     12.22916         0.004633     -0.012245     -0.008998
      2.04912     -1.27119     12.15646         0.026105     -0.034114     -0.031754
      2.15208     -0.88450      2.28955         0.028243     -0.008808     -0.003729
      3.39353      1.17601      3.43115         0.005056      0.019773     -0.042949
      3.67335      0.90304      6.62534         0.005752     -0.004471     -0.019211
      4.53972      3.39862      7.00900         0.020275     -0.019248     -0.012340
     -4.65247     -1.77535      8.17285         0.014871     -0.030836     -0.016056
     -1.87231     -0.27322      8.21533        -0.003928      0.023691     -0.001816
     -1.88766     -0.31188     11.38914         0.008207     -0.015270      0.002254
     -0.72638      5.08513      6.40324         0.018449     -0.020219     -0.001866
     -0.61495      1.99474      6.50717        -0.011171     -0.011057     -0.006223
     -0.59949      2.01167      3.38106         0.001455     -0.025265     -0.003865
      0.70145     -1.94227      8.23978         0.008542      0.004734     -0.015613
      0.72274     -1.92948     11.46345         0.009510     -0.021445     -0.015484
      0.88336     -5.00567      8.33190         0.013267      0.003123     -0.013105
      2.05232      0.27560      3.42902         0.019058      0.001093     -0.007868
      4.91434      1.88009      6.49082         0.014750     -0.020022     -0.015120
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.13389318 eV

  ML energy  without entropy=     -319.13389318  ML energy(sigma->0) =     -319.13389318

      MLFF:  cpu time      0.0100: real time      0.0177
     LOOP+:  cpu time      0.0100: real time      0.0177

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.88014318
    dimer rotated by (deg.):    0.7598
    curvature along the dimer direction:  -10.8040


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.54309   -15.24736   -14.84945    -0.29100    -1.09992    -0.00234
  in kB     -28.96007   -30.36251   -29.57014    -0.57947    -2.19029    -0.00467
  external pressure =      -29.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283198.87 kB
  total pressure  = 283169.24 kB
  Total+kin. 51901.958  334479.271  463126.492  -87184.243  367493.465 -121316.735
  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)
 -----------------------------------------------------------------------------------
      2.09010      0.25074      6.52635         0.010054     -0.011605     -0.001633
     -3.39215      2.56180      9.39603         0.257691      0.577444      0.143806
      1.29354     -2.42031      4.71656        -0.015966      0.022288      0.042132
      0.38296     -2.21554      5.27522        -0.006278      0.089823      0.026235
      1.32814     -2.34192      3.63410        -0.006107     -0.006386      0.038626
      2.17591     -2.74841      5.26205        -0.022820      0.023934      0.055392
     -5.08052     -1.66004      9.73737         0.017262     -0.038839     -0.012107
     -4.28973     -3.32602      7.84200         0.023366     -0.026265     -0.013138
     -3.35798     -0.84228      7.88557         0.002278     -0.002533     -0.012363
     -1.70664      0.06511      9.81143        -0.036132      0.009911      0.002869
     -1.76308      1.35540      2.46831         0.002496     -0.029060     -0.003966
     -1.69250      1.13004      7.40516        -0.025878      0.029998      0.015112
     -1.06639      1.90137      4.93592        -0.018492     -0.010922     -0.009373
     -0.84722      3.56299      6.96885         0.024648     -0.011411     -0.009280
     -0.77603     -1.38454      7.76645         0.024293      0.055125     -0.008777
     -0.58173     -1.08389     11.96222         0.024989      0.000315     -0.014937
     -4.07262      1.65691      9.36608        -0.514563     -0.317044      0.023799
      0.72725     -3.50210      7.72786         0.009383      0.003204     -0.016268
      0.77718      5.62964      6.68513         0.030179     -0.046918      0.011668
      0.78240      1.20989      3.10595        -0.003817     -0.031202     -0.005139
      0.83362     -1.84034      9.85333        -0.025361     -0.030613     -0.013961
      0.88732      1.50081      6.72044        -0.022395     -0.049670     -0.008590
      1.48079     -4.93097      9.83395         0.021583     -0.022074     -0.014378
      1.87820     -1.12647      7.54515         0.034013     -0.011444      0.007370
      1.85882     -0.49380      4.87049         0.038038      0.006645     -0.006101
     -2.09212      1.06873     12.22908         0.005078     -0.013005     -0.006021
      2.04945     -1.27159     12.15607         0.025360     -0.034215     -0.031552
      2.15244     -0.88445      2.28906         0.029197     -0.008073     -0.006263
      3.39345      1.17581      3.43150         0.003411      0.017714     -0.036038
      3.67328      0.90289      6.62466         0.005097     -0.004648     -0.021898
      4.53991      3.39834      7.00893         0.019527     -0.019354     -0.012697
     -4.65222     -1.77565      8.17260         0.014969     -0.029621     -0.015854
     -1.87227     -0.27312      8.21528        -0.005388      0.022804     -0.001734
     -1.88753     -0.31209     11.38907         0.007843     -0.014785      0.001892
     -0.72606      5.08485      6.40301         0.019652     -0.020390     -0.003876
     -0.61516      1.99461      6.50712        -0.011825     -0.010867     -0.006391
     -0.59968      2.01144      3.38105         0.000524     -0.024141     -0.003828
      0.70157     -1.94239      8.23963         0.007466      0.004745     -0.015152
      0.72285     -1.92973     11.46334         0.009510     -0.021011     -0.015415
      0.88356     -5.00577      8.33175         0.013046      0.002919     -0.013084
      2.05248      0.27536      3.42819         0.019111     -0.001374     -0.013703
      4.91449      1.87988      6.49062         0.014958     -0.019401     -0.015385
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.13622387 eV

  ML energy  without entropy=     -319.13622387  ML energy(sigma->0) =     -319.13622387

      MLFF:  cpu time      0.0119: real time      0.0163
     LOOP+:  cpu time      0.0119: real time      0.0163

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.64848061


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.42018   -16.35959   -14.87335    -0.99314    -1.11840    -0.03974
  in kB     -30.70664   -32.57732   -29.61773    -1.97766    -2.22711    -0.07913
  external pressure =      -30.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283198.87 kB
  total pressure  = 283167.90 kB
  Total+kin. 51900.212  334477.057  463126.444  -87185.641  367493.428 -121316.809
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09117      0.24810      6.52560         0.008327     -0.007764     -0.007268
     -3.40109      2.58050      9.41165        -0.726456     -0.766872      0.070725
      1.29238     -2.41727      4.72141        -0.024001     -0.008771      0.035487
      0.38298     -2.20436      5.27878        -0.010519      0.088895      0.025192
      1.32834     -2.33978      3.63873        -0.005682     -0.007961      0.034433
      2.17442     -2.74347      5.26863        -0.026657      0.024018      0.055080
     -5.07742     -1.66422      9.73560         0.014066     -0.038160     -0.006582
     -4.28755     -3.32949      7.83957         0.023692     -0.026683     -0.008239
     -3.35742     -0.84150      7.88542         0.005797     -0.012818     -0.017355
     -1.71020      0.06531      9.81137        -0.033088      0.012364      0.002303
     -1.76366      1.35131      2.46845         0.007672     -0.022211     -0.009428
     -1.69438      1.13395      7.40870        -0.028081      0.025144      0.001477
     -1.06941      1.90011      4.93527        -0.009738     -0.009899     -0.007019
     -0.84402      3.56159      6.96754         0.013070     -0.014725     -0.000024
     -0.77221     -1.37951      7.76338         0.020532      0.049345     -0.004261
     -0.57864     -1.08379     11.96140         0.021290      0.000221     -0.015351
     -4.10286      1.67376      9.37261         0.517918      0.969117      0.075710
      0.73012     -3.50259      7.72611        -0.000673      0.008732     -0.019207
      0.78084      5.62399      6.68609         0.027092     -0.038147      0.009943
      0.78156      1.20657      3.10560        -0.002109     -0.030673     -0.004171
      0.82951     -1.84399      9.85205        -0.014508     -0.026093     -0.013902
      0.88469      1.49428      6.71813        -0.023176     -0.038096     -0.001288
      1.48344     -4.93394      9.83237         0.016089     -0.015739     -0.016091
      1.88384     -1.12870      7.54696         0.022850     -0.006576      0.003553
      1.86245     -0.49263      4.86925         0.045862      0.021648     -0.005137
     -2.09216      1.06712     12.22668         0.010850     -0.010053      0.005805
      2.05293     -1.27558     12.15213         0.019261     -0.031915     -0.026967
      2.15528     -0.88504      2.28706         0.028678     -0.011525     -0.001544
      3.39437      1.17662      3.42818         0.002434      0.025560     -0.035647
      3.67350      0.90194      6.62097         0.007550     -0.001242     -0.013938
      4.54232      3.39579      7.00834         0.015908     -0.016693     -0.015227
     -4.64968     -1.77889      8.17043         0.015122     -0.020213     -0.010528
     -1.87183     -0.27142      8.21491        -0.016737      0.021243      0.000861
     -1.88639     -0.31451     11.38873         0.003450     -0.011558      0.000164
     -0.72360      5.08287      6.40185         0.022044     -0.013160     -0.010112
     -0.61628      1.99305      6.50638        -0.007850     -0.012948     -0.009255
     -0.60037      2.00844      3.38073         0.006010     -0.020367     -0.005882
      0.70348     -1.94264      8.23810         0.003726      0.011809     -0.010328
      0.72421     -1.93239     11.46218         0.010953     -0.016771     -0.013837
      0.88535     -5.00667      8.33026         0.006455      0.002925     -0.012763
      2.05419      0.27493      3.42644         0.018637     -0.007089     -0.005205
      4.91585      1.87734      6.48890         0.013940     -0.016298     -0.014181
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.15037342 eV

  ML energy  without entropy=     -319.15037342  ML energy(sigma->0) =     -319.15037342

      MLFF:  cpu time      0.0159: real time      0.0161
     LOOP+:  cpu time      0.0159: real time      0.0161

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   1.10143478


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.43077   -16.38755   -14.88898    -1.00707    -1.14526    -0.04610
  in kB     -30.72773   -32.63300   -29.64886    -2.00540    -2.28058    -0.09180
  external pressure =      -31.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283198.87 kB
  total pressure  = 283167.87 kB
  Total+kin. 51900.191  334477.001  463126.413  -87185.668  367493.375 -121316.822
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09115      0.24813      6.52502         0.008155     -0.007709     -0.013768
     -3.40016      2.58280      9.41247        -0.713600     -0.729772      0.078359
      1.28983     -2.42555      4.72040        -0.055226     -0.100012      0.028084
      0.38278     -2.20461      5.27869        -0.010664      0.087942      0.023738
      1.32839     -2.33985      3.63831        -0.005604     -0.009134      0.031626
      2.17429     -2.74399      5.26859        -0.029769      0.018312      0.054093
     -5.07743     -1.66417      9.73564         0.014090     -0.037715     -0.006174
     -4.28758     -3.32944      7.83958         0.023364     -0.026219     -0.008201
     -3.35751     -0.84128      7.88553         0.005048     -0.010898     -0.016397
     -1.71038      0.06552      9.81139        -0.034251      0.014067      0.002466
     -1.76364      1.35136      2.46846         0.007884     -0.021737     -0.009267
     -1.69455      1.13416      7.40885        -0.029593      0.026786      0.002835
     -1.06942      1.90010      4.93527        -0.009785     -0.009987     -0.007072
     -0.84416      3.56159      6.96759         0.011834     -0.014766      0.000262
     -0.77226     -1.37948      7.76343         0.020172      0.049225     -0.003997
     -0.57863     -1.08377     11.96138         0.021418      0.000324     -0.015405
     -4.10133      1.67558      9.37258         0.533323      0.985529      0.076863
      0.73021     -3.50253      7.72589         0.000097      0.009266     -0.021709
      0.78084      5.62398      6.68609         0.027154     -0.038337      0.009862
      0.78156      1.20676      3.10511        -0.002135     -0.028665     -0.009209
      0.82949     -1.84399      9.85206        -0.014663     -0.026198     -0.013790
      0.88466      1.49446      6.71854        -0.023441     -0.036309      0.002987
      1.48348     -4.93389      9.83237         0.016543     -0.015170     -0.016202
      1.88384     -1.12863      7.54699         0.022862     -0.006142      0.003465
      1.86306     -0.48984      4.86963         0.051854      0.049274     -0.002349
     -2.09214      1.06723     12.22654         0.011024     -0.008990      0.004208
      2.05293     -1.27555     12.15215         0.019372     -0.031605     -0.026755
      2.15518     -0.88514      2.28738         0.027610     -0.012618      0.001586
      3.39454      1.17690      3.42751         0.004139      0.028549     -0.042807
      3.67360      0.90200      6.62131         0.008634     -0.000672     -0.010355
      4.54235      3.39583      7.00835         0.016317     -0.016308     -0.015090
     -4.64969     -1.77889      8.17047         0.015106     -0.020363     -0.010174
     -1.87184     -0.27134      8.21494        -0.016348      0.021201      0.000742
     -1.88641     -0.31453     11.38877         0.003381     -0.011879      0.000483
     -0.72370      5.08297      6.40198         0.021096     -0.012307     -0.008823
     -0.61618      1.99303      6.50636        -0.006728     -0.013232     -0.009462
     -0.60023      2.00838      3.38071         0.007306     -0.020838     -0.006172
      0.70354     -1.94254      8.23811         0.004520      0.012775     -0.010164
      0.72422     -1.93240     11.46219         0.011135     -0.016826     -0.013726
      0.88532     -5.00664      8.33028         0.006081      0.002984     -0.012685
      2.05420      0.27515      3.42710         0.018665     -0.005199      0.001880
      4.91582      1.87731      6.48894         0.013622     -0.016627     -0.013787
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.15124799 eV

  ML energy  without entropy=     -319.15124799  ML energy(sigma->0) =     -319.15124799

      MLFF:  cpu time      0.0099: real time      0.0146
     LOOP+:  cpu time      0.0099: real time      0.0146

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   1.12321342
    curvature along the dimer direction:  -11.1288
    trial alpha (deg):    3.7734


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.45406   -16.43376   -14.89151    -1.04721    -1.14662    -0.05149
  in kB     -30.77411   -32.72502   -29.65389    -2.08534    -2.28330    -0.10254
  external pressure =      -31.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 281826.74 kB
  total pressure  = 281795.69 kB
  Total+kin. 44298.976  343301.945  457786.148  -81867.746  371970.561 -110719.777
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09115      0.24812      6.52502         0.008002     -0.008355     -0.015001
     -3.40005      2.58331      9.41240        -0.756040     -0.787358      0.076962
      1.28971     -2.42550      4.72057        -0.047707     -0.101956      0.017002
      0.38287     -2.20453      5.27867        -0.018210      0.089833      0.028756
      1.32837     -2.33987      3.63840        -0.005963     -0.008472      0.034599
      2.17421     -2.74398      5.26857        -0.029017      0.018255      0.055570
     -5.07743     -1.66417      9.73564         0.014105     -0.037851     -0.006207
     -4.28758     -3.32945      7.83958         0.023372     -0.026219     -0.008282
     -3.35750     -0.84130      7.88552         0.005155     -0.010839     -0.016346
     -1.71034      0.06549      9.81139        -0.034350      0.014100      0.002114
     -1.76364      1.35135      2.46846         0.007773     -0.021716     -0.009331
     -1.69453      1.13413      7.40884        -0.029541      0.026946      0.002909
     -1.06942      1.90010      4.93527        -0.009881     -0.009907     -0.006958
     -0.84414      3.56159      6.96758         0.011495     -0.015252      0.000705
     -0.77225     -1.37950      7.76341         0.020571      0.048775     -0.004203
     -0.57863     -1.08377     11.96139         0.021493      0.000309     -0.015372
     -4.10141      1.67541      9.37265         0.575488      1.040982      0.079127
      0.73020     -3.50254      7.72589         0.000189      0.009332     -0.021809
      0.78085      5.62398      6.68608         0.027196     -0.038330      0.009859
      0.78156      1.20676      3.10513        -0.002392     -0.028399     -0.009169
      0.82949     -1.84400      9.85206        -0.014637     -0.026178     -0.013722
      0.88466      1.49445      6.71852        -0.023509     -0.036243      0.002963
      1.48348     -4.93389      9.83236         0.016512     -0.015172     -0.016215
      1.88384     -1.12864      7.54697         0.022965     -0.006078      0.003608
      1.86302     -0.49000      4.86957         0.052527      0.051780     -0.000451
     -2.09214      1.06723     12.22654         0.011141     -0.009019      0.004098
      2.05294     -1.27555     12.15215         0.019295     -0.031678     -0.026845
      2.15518     -0.88514      2.28736         0.027640     -0.012978      0.001302
      3.39453      1.17689      3.42753         0.004280      0.028601     -0.042686
      3.67360      0.90200      6.62130         0.008546     -0.000696     -0.010388
      4.54235      3.39583      7.00835         0.016312     -0.016371     -0.015104
     -4.64968     -1.77890      8.17046         0.015217     -0.020019     -0.010096
     -1.87182     -0.27138      8.21492        -0.017061      0.022052      0.001340
     -1.88640     -0.31454     11.38876         0.003198     -0.011940      0.000288
     -0.72369      5.08296      6.40197         0.021204     -0.011670     -0.009110
     -0.61618      1.99302      6.50636        -0.006546     -0.013513     -0.009725
     -0.60024      2.00839      3.38071         0.007744     -0.021275     -0.006161
      0.70354     -1.94255      8.23811         0.004466      0.012678     -0.010125
      0.72422     -1.93240     11.46219         0.011171     -0.016746     -0.013659
      0.88532     -5.00665      8.33027         0.005795      0.002862     -0.012614
      2.05420      0.27513      3.42708         0.018334     -0.005657      0.002241
      4.91582      1.87731      6.48894         0.013669     -0.016615     -0.013861
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.15056784 eV

  ML energy  without entropy=     -319.15056784  ML energy(sigma->0) =     -319.15056784

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

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   1.19209504
    dimer rotated by (deg.):    0.6635
    curvature along the dimer direction:  -11.1459


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.34705   -16.21379   -14.87291    -0.86147    -1.11141    -0.03397
  in kB     -30.56101   -32.28698   -29.61686    -1.71548    -2.21318    -0.06764
  external pressure =      -30.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 282951.13 kB
  total pressure  = 282920.31 kB
  Total+kin. 50506.139  335939.870  462314.922  -86270.152  368319.946 -119462.263
  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)
 -----------------------------------------------------------------------------------
      2.09127      0.24787      6.52553         0.008351     -0.006884     -0.006761
     -3.40291      2.58093      9.41306        -0.598901     -0.601941      0.076120
      1.29226     -2.41698      4.72187        -0.024228     -0.006807      0.035675
      0.38297     -2.20329      5.27911        -0.010735      0.087862      0.024652
      1.32835     -2.33962      3.63917        -0.006410     -0.009949      0.034290
      2.17426     -2.74302      5.26926        -0.027323      0.022080      0.054840
     -5.07715     -1.66462      9.73544         0.013841     -0.037437     -0.006610
     -4.28733     -3.32982      7.83936         0.023691     -0.026036     -0.007776
     -3.35736     -0.84145      7.88538         0.005461     -0.013168     -0.017455
     -1.71055      0.06534      9.81136        -0.033455      0.012619      0.002346
     -1.76370      1.35093      2.46844         0.008155     -0.021594     -0.009852
     -1.69457      1.13432      7.40900        -0.028840      0.024190      0.000685
     -1.06968      1.89999      4.93521        -0.008762     -0.009838     -0.007375
     -0.84373      3.56145      6.96743         0.013265     -0.014316     -0.000592
     -0.77185     -1.37902      7.76312         0.019717      0.049195     -0.003670
     -0.57835     -1.08378     11.96131         0.020884      0.000085     -0.015376
     -4.10464      1.67659      9.37327         0.395776      0.802995      0.068087
      0.73036     -3.50262      7.72594        -0.001753      0.008576     -0.018884
      0.78119      5.62346      6.68618         0.026658     -0.037363      0.009648
      0.78149      1.20624      3.10556        -0.001860     -0.030858     -0.003956
      0.82914     -1.84433      9.85192        -0.013476     -0.025631     -0.013636
      0.88444      1.49367      6.71793        -0.022666     -0.037426     -0.000901
      1.48369     -4.93421      9.83222         0.015589     -0.015154     -0.015927
      1.88435     -1.12889      7.54712         0.021852     -0.005895      0.003043
      1.86282     -0.49252      4.86913         0.045605      0.019411     -0.004953
     -2.09215      1.06697     12.22649         0.010819     -0.010048      0.006137
      2.05325     -1.27596     12.15176         0.019257     -0.031392     -0.026116
      2.15556     -0.88510      2.28689         0.028978     -0.011422     -0.001422
      3.39445      1.17672      3.42786         0.001857      0.025712     -0.035398
      3.67353      0.90186      6.62064         0.007507     -0.001139     -0.013330
      4.54254      3.39555      7.00826         0.015612     -0.016328     -0.015377
     -4.64944     -1.77919      8.17023         0.014516     -0.021085     -0.010506
     -1.87182     -0.27125      8.21489        -0.015822      0.020916      0.000448
     -1.88629     -0.31473     11.38870         0.003917     -0.010955      0.000599
     -0.72336      5.08268      6.40173         0.021493     -0.014015     -0.008909
     -0.61639      1.99290      6.50630        -0.008240     -0.012647     -0.008614
     -0.60042      2.00815      3.38070         0.006337     -0.020510     -0.005828
      0.70365     -1.94265      8.23795         0.003506      0.011525     -0.010652
      0.72434     -1.93264     11.46207         0.010683     -0.016568     -0.013988
      0.88551     -5.00674      8.33012         0.006340      0.003851     -0.012756
      2.05437      0.27489      3.42628         0.018893     -0.006661     -0.005796
      4.91599      1.87710      6.48874         0.013909     -0.015951     -0.014152
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.15369726 eV

  ML energy  without entropy=     -319.15369726  ML energy(sigma->0) =     -319.15369726

      MLFF:  cpu time      0.0108: real time      0.0126
     LOOP+:  cpu time      0.0108: real time      0.0126

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.89781686


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




--------------------------------------- Ionic step      105  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.77869   -15.13591   -14.88060     0.13786    -1.04769     0.01795
  in kB     -29.42922   -30.14057   -29.63216     0.27453    -2.08630     0.03574
  external pressure =      -29.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 282951.13 kB
  total pressure  = 282921.40 kB
  Total+kin. 50507.271  335942.017  462314.907  -86268.162  368320.073 -119462.159
  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)
 -----------------------------------------------------------------------------------
      2.09202      0.24616      6.52501         0.008513     -0.000371     -0.002906
     -3.41638      2.58405      9.42345         0.396569      0.656852      0.127985
      1.29140     -2.41484      4.72530        -0.025865      0.008906      0.037527
      0.38287     -2.19540      5.28159        -0.011360      0.080727      0.020334
      1.32841     -2.33838      3.64242        -0.011769     -0.024791      0.033786
      2.17306     -2.73968      5.27394        -0.033215      0.007437      0.052500
     -5.07508     -1.66762      9.73427         0.012303     -0.031905     -0.006773
     -4.28573     -3.33226      7.83777         0.023600     -0.021483     -0.004309
     -3.35694     -0.84112      7.88509         0.003070     -0.016258     -0.018290
     -1.71311      0.06559      9.81135        -0.036014      0.014360      0.002663
     -1.76397      1.34816      2.46842         0.011695     -0.017061     -0.012995
     -1.69603      1.13700      7.41120        -0.033884      0.017081     -0.005376
     -1.07165      1.89910      4.93473        -0.001501     -0.009416     -0.010055
     -0.84160      3.56043      6.96662         0.014381     -0.011591     -0.004429
     -0.76926     -1.37537      7.76117         0.013714      0.048215      0.000782
     -0.57621     -1.08371     11.96064         0.017945     -0.001033     -0.015521
     -4.11778      1.69747      9.37813        -0.559477     -0.466934      0.001092
      0.73213     -3.50284      7.72466        -0.009753      0.007383     -0.016825
      0.78375      5.61955      6.68688         0.023399     -0.031384      0.007277
      0.78094      1.20384      3.10532         0.000044     -0.032334     -0.002338
      0.82644     -1.84687      9.85098        -0.005968     -0.022234     -0.011783
      0.88256      1.48921      6.71647        -0.018993     -0.032553      0.001934
      1.48550     -4.93622      9.83107         0.011895     -0.010814     -0.014686
      1.88808     -1.13034      7.54828         0.014284     -0.000848     -0.000714
      1.86553     -0.49168      4.86829         0.043603      0.002396     -0.003693
     -2.09205      1.06587     12.22508         0.010688     -0.009919      0.008699
      2.05561     -1.27877     12.14904         0.019221     -0.027373     -0.019778
      2.15763     -0.88559      2.28562         0.031223     -0.010645     -0.000549
      3.39503      1.17748      3.42545        -0.002405      0.026820     -0.033553
      3.67375      0.90125      6.61819         0.007277     -0.000395     -0.008849
      4.54421      3.39379      7.00773         0.013435     -0.013627     -0.016496
     -4.64770     -1.78141      8.16877         0.010413     -0.026579     -0.010122
     -1.87173     -0.26997      8.21467        -0.009489      0.018750     -0.002318
     -1.88554     -0.31636     11.38849         0.006826     -0.005991      0.003160
     -0.72160      5.08131      6.40090         0.017471     -0.019640     -0.000442
     -0.61717      1.99179      6.50575        -0.011367     -0.010386     -0.003645
     -0.60078      2.00608      3.38044         0.008800     -0.021467     -0.005453
      0.70487     -1.94268      8.23689         0.002035      0.009405     -0.013037
      0.72530     -1.93447     11.46120         0.008752     -0.014975     -0.015099
      0.88669     -5.00726      8.32906         0.005413      0.010569     -0.013375
      2.05563      0.27454      3.42511         0.020841     -0.003468     -0.010427
      4.91698      1.87536      6.48752         0.013653     -0.013426     -0.013905
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.16494544 eV

  ML energy  without entropy=     -319.16494544  ML energy(sigma->0) =     -319.16494544

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

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.77788309


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




--------------------------------------- Ionic step      106  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.79563   -15.16780   -14.89653     0.11598    -1.07348     0.01200
  in kB     -29.46295   -30.20407   -29.66389     0.23095    -2.13765     0.02389
  external pressure =      -29.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 282951.13 kB
  total pressure  = 282921.36 kB
  Total+kin. 50507.237  335941.953  462314.875  -86268.206  368320.022 -119462.171
  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)
 -----------------------------------------------------------------------------------
      2.09200      0.24618      6.52443         0.008317     -0.000438     -0.009581
     -3.41543      2.58644      9.42425         0.401270      0.685868      0.135957
      1.28883     -2.42311      4.72432        -0.057387     -0.081895      0.030514
      0.38269     -2.19563      5.28150        -0.011351      0.079922      0.018860
      1.32845     -2.33845      3.64202        -0.011800     -0.026197      0.031380
      2.17291     -2.74020      5.27389        -0.036391      0.001667      0.051557
     -5.07509     -1.66757      9.73431         0.012339     -0.031489     -0.006373
     -4.28576     -3.33221      7.83778         0.023274     -0.021028     -0.004294
     -3.35703     -0.84090      7.88520         0.002337     -0.014434     -0.017357
     -1.71328      0.06580      9.81137        -0.037037      0.015984      0.002809
     -1.76395      1.34821      2.46844         0.011899     -0.016586     -0.012842
     -1.69620      1.13721      7.41134        -0.035273      0.018707     -0.004083
     -1.07166      1.89910      4.93473        -0.001556     -0.009501     -0.010091
     -0.84174      3.56042      6.96667         0.013148     -0.011688     -0.004142
     -0.76931     -1.37535      7.76121         0.013408      0.048039      0.001023
     -0.57620     -1.08370     11.96062         0.018082     -0.000923     -0.015572
     -4.11626      1.69925      9.37811        -0.535985     -0.442621      0.001639
      0.73222     -3.50278      7.72444        -0.009010      0.007883     -0.019460
      0.78374      5.61954      6.68688         0.023491     -0.031583      0.007199
      0.78094      1.20404      3.10484        -0.000053     -0.030269     -0.007388
      0.82643     -1.84688      9.85099        -0.006126     -0.022343     -0.011672
      0.88253      1.48939      6.71688        -0.019300     -0.030761      0.006228
      1.48554     -4.93617      9.83106         0.012347     -0.010240     -0.014820
      1.88808     -1.13027      7.54830         0.014302     -0.000442     -0.000802
      1.86614     -0.48892      4.86867         0.049671      0.030156     -0.001005
     -2.09203      1.06598     12.22493         0.010899     -0.008838      0.007115
      2.05562     -1.27875     12.14906         0.019314     -0.027071     -0.019585
      2.15753     -0.88569      2.28594         0.030205     -0.011687      0.002435
      3.39520      1.17777      3.42478        -0.000664      0.029855     -0.040764
      3.67385      0.90131      6.61853         0.008394      0.000180     -0.005231
      4.54424      3.39383      7.00775         0.013850     -0.013242     -0.016361
     -4.64771     -1.78142      8.16881         0.010415     -0.026669     -0.009750
     -1.87173     -0.26990      8.21469        -0.009228      0.018807     -0.002360
     -1.88556     -0.31638     11.38853         0.006759     -0.006372      0.003490
     -0.72170      5.08141      6.40103         0.016507     -0.018709      0.000827
     -0.61707      1.99177      6.50573        -0.010170     -0.010694     -0.003925
     -0.60065      2.00602      3.38041         0.010091     -0.021853     -0.005773
      0.70492     -1.94258      8.23690         0.002870      0.010410     -0.012864
      0.72531     -1.93447     11.46121         0.008945     -0.015024     -0.014977
      0.88666     -5.00724      8.32908         0.004993      0.010559     -0.013244
      2.05563      0.27475      3.42577         0.020871     -0.001677     -0.003199
      4.91695      1.87533      6.48756         0.013333     -0.013762     -0.013519
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.16584120 eV

  ML energy  without entropy=     -319.16584120  ML energy(sigma->0) =     -319.16584120

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0119

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.80617417
    curvature along the dimer direction:  -11.1114
    trial alpha (deg):    3.2788


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




--------------------------------------- Ionic step      107  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.76808   -15.13295   -14.89773     0.14163    -1.07164     0.00983
  in kB     -29.40809   -30.13467   -29.66628     0.28202    -2.13399     0.01958
  external pressure =      -29.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284340.60 kB
  total pressure  = 284310.86 kB
  Total+kin. 47423.264  347284.504  458224.825  -76006.823  374308.767 -103354.391
  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)
 -----------------------------------------------------------------------------------
      2.09200      0.24617      6.52442         0.008263     -0.000715     -0.010225
     -3.41569      2.58654      9.42421         0.432299      0.724047      0.138942
      1.28870     -2.42304      4.72450        -0.049372     -0.082690      0.020246
      0.38278     -2.19555      5.28148        -0.018919      0.081806      0.023847
      1.32843     -2.33848      3.64211        -0.012448     -0.026087      0.034081
      2.17284     -2.74020      5.27387        -0.036117      0.001116      0.052800
     -5.07508     -1.66757      9.73431         0.012355     -0.031405     -0.006497
     -4.28576     -3.33221      7.83777         0.023265     -0.020797     -0.004361
     -3.35702     -0.84093      7.88519         0.002292     -0.014103     -0.017200
     -1.71324      0.06577      9.81137        -0.037411      0.016085      0.002642
     -1.76395      1.34820      2.46844         0.011810     -0.016560     -0.012877
     -1.69618      1.13718      7.41133        -0.035508      0.018732     -0.003835
     -1.07166      1.89909      4.93473        -0.001584     -0.009433     -0.010251
     -0.84173      3.56042      6.96666         0.013190     -0.011823     -0.004144
     -0.76930     -1.37537      7.76120         0.013496      0.047916      0.000965
     -0.57620     -1.08370     11.96063         0.018191     -0.001027     -0.015506
     -4.11597      1.69945      9.37815        -0.566693     -0.481950     -0.000682
      0.73221     -3.50279      7.72443        -0.008988      0.007786     -0.019337
      0.78375      5.61954      6.68688         0.023423     -0.031605      0.007163
      0.78094      1.20403      3.10485         0.000001     -0.030274     -0.007266
      0.82643     -1.84688      9.85099        -0.006067     -0.022335     -0.011553
      0.88253      1.48938      6.71687        -0.018996     -0.030925      0.006097
      1.48554     -4.93616      9.83106         0.012342     -0.010247     -0.014682
      1.88808     -1.13029      7.54828         0.014484     -0.000235     -0.000801
      1.86611     -0.48906      4.86860         0.049982      0.031192      0.000988
     -2.09203      1.06597     12.22494         0.010802     -0.008949      0.006805
      2.05562     -1.27875     12.14906         0.019404     -0.027036     -0.019550
      2.15754     -0.88568      2.28592         0.030236     -0.011721      0.002331
      3.39520      1.17776      3.42479        -0.000863      0.029639     -0.040577
      3.67385      0.90131      6.61852         0.008137      0.000043     -0.005325
      4.54424      3.39383      7.00774         0.013856     -0.013287     -0.016381
     -4.64771     -1.78142      8.16880         0.010327     -0.026859     -0.009815
     -1.87172     -0.26993      8.21468        -0.009142      0.019350     -0.002142
     -1.88556     -0.31638     11.38852         0.006811     -0.006226      0.003419
     -0.72170      5.08140      6.40102         0.016517     -0.018716      0.000967
     -0.61707      1.99176      6.50573        -0.010312     -0.010779     -0.003873
     -0.60066      2.00603      3.38041         0.010397     -0.022444     -0.005637
      0.70493     -1.94259      8.23691         0.002676      0.009946     -0.013059
      0.72531     -1.93447     11.46121         0.008867     -0.014996     -0.015011
      0.88666     -5.00725      8.32908         0.004991      0.010814     -0.013344
      2.05563      0.27472      3.42576         0.020599     -0.001529     -0.003780
      4.91695      1.87533      6.48756         0.013408     -0.013719     -0.013579
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.16555203 eV

  ML energy  without entropy=     -319.16555203  ML energy(sigma->0) =     -319.16555203

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

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.85465251
    dimer rotated by (deg.):    0.8398
    curvature along the dimer direction:  -11.1302


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




--------------------------------------- Ionic step      108  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.95913   -15.39325   -14.87840    -0.06400    -1.05764     0.00321
  in kB     -29.78855   -30.65302   -29.62779    -0.12744    -2.10610     0.00639
  external pressure =      -30.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283292.59 kB
  total pressure  = 283262.57 kB
  Total+kin. 49489.250  338977.016  461321.433  -83706.168  370022.067 -115504.625
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09212      0.24599      6.52496         0.008314     -0.000534     -0.003969
     -3.41643      2.58644      9.42486         0.149042      0.337124      0.109554
      1.29128     -2.41445      4.72578        -0.026094      0.003335      0.036321
      0.38283     -2.19436      5.28190        -0.012219      0.081040      0.020640
      1.32837     -2.33834      3.64286        -0.011095     -0.023178      0.033170
      2.17284     -2.73932      5.27456        -0.033003      0.009286      0.052777
     -5.07484     -1.66801      9.73413         0.012260     -0.032192     -0.006125
     -4.28549     -3.33257      7.83760         0.023570     -0.021771     -0.004155
     -3.35689     -0.84114      7.88500         0.003944     -0.017271     -0.018664
     -1.71347      0.06566      9.81136        -0.034905      0.014274      0.002401
     -1.76396      1.34783      2.46838         0.011931     -0.016520     -0.013480
     -1.69628      1.13732      7.41140        -0.033312      0.016735     -0.006527
     -1.07185      1.89898      4.93465        -0.001071     -0.009370     -0.009276
     -0.84135      3.56029      6.96653         0.012775     -0.012232     -0.002896
     -0.76896     -1.37486      7.76098         0.013803      0.047087      0.000728
     -0.57594     -1.08371     11.96052         0.017595     -0.000798     -0.015587
     -4.12090      1.69797      9.37861        -0.310946     -0.152932      0.018049
      0.73227     -3.50284      7.72448        -0.010001      0.008218     -0.017247
      0.78407      5.61907      6.68697         0.023243     -0.030616      0.007113
      0.78089      1.20350      3.10529         0.000132     -0.032235     -0.002345
      0.82616     -1.84719      9.85085        -0.005197     -0.021684     -0.012062
      0.88232      1.48867      6.71633        -0.019165     -0.031547      0.002568
      1.48571     -4.93645      9.83091         0.011313     -0.010196     -0.014939
      1.88849     -1.13049      7.54839         0.013716     -0.000663     -0.000842
      1.86593     -0.49164      4.86819         0.044715      0.005949     -0.003744
     -2.09201      1.06572     12.22497         0.011445     -0.009657      0.009621
      2.05590     -1.27914     12.14871         0.018418     -0.027371     -0.019540
      2.15794     -0.88567      2.28549         0.030660     -0.011108     -0.000191
      3.39508      1.17764      3.42512        -0.002318      0.027299     -0.033351
      3.67379      0.90119      6.61792         0.007201     -0.000323     -0.008247
      4.54441      3.39357      7.00762         0.013079     -0.013437     -0.016423
     -4.64750     -1.78172      8.16859         0.010723     -0.025146     -0.009514
     -1.87175     -0.26978      8.21464        -0.011235      0.018356     -0.001926
     -1.88545     -0.31654     11.38848         0.006121     -0.006099      0.002778
     -0.72137      5.08111      6.40082         0.018173     -0.018253     -0.002071
     -0.61729      1.99165      6.50568        -0.010622     -0.010770     -0.004697
     -0.60079      2.00580      3.38039         0.009060     -0.020909     -0.005805
      0.70499     -1.94266      8.23675         0.001823      0.010234     -0.011848
      0.72542     -1.93469     11.46107         0.009146     -0.014589     -0.014601
      0.88683     -5.00728      8.32892         0.004672      0.009888     -0.013049
      2.05582      0.27449      3.42495         0.020529     -0.004557     -0.008840
      4.91712      1.87514      6.48735         0.013778     -0.012867     -0.013757
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.16799214 eV

  ML energy  without entropy=     -319.16799214  ML energy(sigma->0) =     -319.16799214

      MLFF:  cpu time      0.0098: real time      0.0159
     LOOP+:  cpu time      0.0098: real time      0.0159

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.38453631


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




--------------------------------------- Ionic step      109  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.26257   -15.82008   -14.87759    -0.39984    -1.07466    -0.02215
  in kB     -30.39280   -31.50298   -29.62617    -0.79622    -2.14001    -0.04411
  external pressure =      -30.51 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283292.59 kB
  total pressure  = 283262.08 kB
  Total+kin. 49488.645  338976.166  461321.434  -83706.837  370022.033 -115504.675
  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)
 -----------------------------------------------------------------------------------
      2.09229      0.24570      6.52488         0.007976     -0.000803     -0.005759
     -3.41651      2.59047      9.42725        -0.260222     -0.189113      0.078163
      1.29107     -2.41381      4.72657        -0.026451     -0.005777      0.034351
      0.38276     -2.19261      5.28242        -0.013475      0.081680      0.021082
      1.32832     -2.33827      3.64359        -0.009962     -0.020478      0.032280
      2.17246     -2.73872      5.27562        -0.032892      0.012310      0.053116
     -5.07443     -1.66868      9.73390         0.012200     -0.032646     -0.005033
     -4.28510     -3.33309      7.83731         0.023526     -0.022254     -0.003896
     -3.35680     -0.84118      7.88485         0.005442     -0.018982     -0.019290
     -1.71408      0.06577      9.81137        -0.032991      0.014118      0.001964
     -1.76394      1.34728      2.46831         0.012334     -0.015609     -0.014298
     -1.69670      1.13785      7.41173        -0.032270      0.016154     -0.008490
     -1.07218      1.89878      4.93452        -0.000348     -0.009289     -0.007965
     -0.84091      3.56006      6.96637         0.009998     -0.013342     -0.000241
     -0.76846     -1.37400      7.76066         0.013945      0.045191      0.000628
     -0.57549     -1.08370     11.96033         0.017009     -0.000401     -0.015696
     -4.12617      1.69881      9.37942         0.100132      0.363279      0.047368
      0.73251     -3.50284      7.72418        -0.010408      0.009616     -0.018082
      0.78462      5.61825      6.68713         0.022971     -0.029292      0.006815
      0.78080      1.20292      3.10525         0.000285     -0.032079     -0.002353
      0.82568     -1.84773      9.85063        -0.003908     -0.020756     -0.012547
      0.88191      1.48775      6.71608        -0.019464     -0.029853      0.003637
      1.48607     -4.93684      9.83064         0.010335     -0.009153     -0.015376
      1.88919     -1.13073      7.54857         0.012733     -0.000375     -0.001074
      1.86660     -0.49157      4.86803         0.046558      0.011810     -0.003863
     -2.09194      1.06548     12.22479         0.012710     -0.009168      0.011108
      2.05640     -1.27975     12.14815         0.017074     -0.027356     -0.019129
      2.15845     -0.88580      2.28527         0.029701     -0.011922      0.000433
      3.39516      1.17791      3.42456        -0.002158      0.028114     -0.033039
      3.67387      0.90108      6.61746         0.007075     -0.000200     -0.007234
      4.54476      3.39321      7.00745         0.012481     -0.013111     -0.016298
     -4.64716     -1.78223      8.16830         0.011251     -0.022661     -0.008462
     -1.87178     -0.26947      8.21459        -0.014181      0.017679     -0.001259
     -1.88529     -0.31684     11.38846         0.004858     -0.006202      0.002050
     -0.72099      5.08078      6.40067         0.019364     -0.015862     -0.004854
     -0.61748      1.99141      6.50557        -0.009418     -0.011420     -0.006422
     -0.60080      2.00535      3.38032         0.009499     -0.019964     -0.006400
      0.70520     -1.94261      8.23650         0.001473      0.011619     -0.009854
      0.72562     -1.93508     11.46084         0.009812     -0.013933     -0.013760
      0.88705     -5.00730      8.32867         0.003400      0.008733     -0.012607
      2.05614      0.27441      3.42468         0.020021     -0.006372     -0.006207
      4.91736      1.87478      6.48708         0.013986     -0.011927     -0.013505
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.16999712 eV

  ML energy  without entropy=     -319.16999712  ML energy(sigma->0) =     -319.16999712

      MLFF:  cpu time      0.0102: real time      0.0215
     LOOP+:  cpu time      0.0102: real time      0.0215

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.37979154


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




--------------------------------------- Ionic step      110  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.27279   -15.84591   -14.89379    -0.41667    -1.10075    -0.02907
  in kB     -30.41315   -31.55442   -29.65843    -0.82974    -2.19196    -0.05788
  external pressure =      -30.54 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283292.59 kB
  total pressure  = 283262.05 kB
  Total+kin. 49488.625  338976.115  461321.402  -83706.870  370021.981 -115504.689
  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)
 -----------------------------------------------------------------------------------
      2.09227      0.24572      6.52430         0.007777     -0.000905     -0.012580
     -3.41563      2.59288      9.42804        -0.247273     -0.150797      0.085977
      1.28846     -2.42207      4.72564        -0.056788     -0.097917      0.025338
      0.38260     -2.19283      5.28233        -0.015082      0.081408      0.020696
      1.32836     -2.33834      3.64321        -0.010120     -0.021833      0.030274
      2.17229     -2.73924      5.27557        -0.035979      0.006415      0.052467
     -5.07444     -1.66864      9.73394         0.012246     -0.032188     -0.004661
     -4.28513     -3.33304      7.83732         0.023200     -0.021732     -0.003900
     -3.35689     -0.84097      7.88496         0.004707     -0.017078     -0.018325
     -1.71424      0.06597      9.81139        -0.034108      0.015752      0.002067
     -1.76392      1.34733      2.46832         0.012519     -0.015129     -0.014150
     -1.69686      1.13804      7.41187        -0.033738      0.017748     -0.007138
     -1.07219      1.89878      4.93452        -0.000411     -0.009360     -0.008040
     -0.84105      3.56005      6.96641         0.008781     -0.013455      0.000042
     -0.76851     -1.37398      7.76070         0.013660      0.044975      0.000838
     -0.57548     -1.08369     11.96031         0.017170     -0.000314     -0.015733
     -4.12457      1.70064      9.37941         0.115961      0.379069      0.048245
      0.73259     -3.50277      7.72396        -0.009666      0.010115     -0.020653
      0.78462      5.61824      6.68713         0.023045     -0.029497      0.006724
      0.78080      1.20312      3.10478         0.000201     -0.030023     -0.007381
      0.82567     -1.84774      9.85064        -0.004054     -0.020865     -0.012413
      0.88187      1.48793      6.71649        -0.019707     -0.028103      0.007908
      1.48611     -4.93679      9.83063         0.010787     -0.008578     -0.015483
      1.88919     -1.13067      7.54859         0.012783      0.000048     -0.001188
      1.86720     -0.48884      4.86838         0.052712      0.039847     -0.000797
     -2.09191      1.06559     12.22465         0.012893     -0.008121      0.009464
      2.05640     -1.27973     12.14817         0.017191     -0.027042     -0.018925
      2.15835     -0.88590      2.28558         0.028662     -0.013014      0.003437
      3.39533      1.17819      3.42389        -0.000461      0.031112     -0.040251
      3.67396      0.90114      6.61779         0.008145      0.000346     -0.003622
      4.54480      3.39325      7.00746         0.012899     -0.012734     -0.016168
     -4.64716     -1.78223      8.16833         0.011227     -0.022804     -0.008110
     -1.87179     -0.26941      8.21461        -0.013849      0.017808     -0.001284
     -1.88531     -0.31686     11.38850         0.004796     -0.006535      0.002353
     -0.72108      5.08087      6.40080         0.018417     -0.014948     -0.003565
     -0.61738      1.99139      6.50555        -0.008275     -0.011747     -0.006673
     -0.60067      2.00529      3.38030         0.010834     -0.020434     -0.006703
      0.70526     -1.94252      8.23651         0.002267      0.012517     -0.009709
      0.72564     -1.93508     11.46085         0.009987     -0.013976     -0.013647
      0.88702     -5.00729      8.32868         0.002973      0.008774     -0.012525
      2.05615      0.27461      3.42534         0.019991     -0.004548      0.000927
      4.91733      1.87475      6.48712         0.013682     -0.012257     -0.013133
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.17088910 eV

  ML energy  without entropy=     -319.17088910  ML energy(sigma->0) =     -319.17088910

      MLFF:  cpu time      0.0108: real time      0.0129
     LOOP+:  cpu time      0.0108: real time      0.0129

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.39933449
    curvature along the dimer direction:  -11.2545
    trial alpha (deg):    3.5018


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




--------------------------------------- Ionic step      111  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.30572   -15.89570   -14.89328    -0.45961    -1.10375    -0.03216
  in kB     -30.47873   -31.65357   -29.65741    -0.91524    -2.19792    -0.06405
  external pressure =      -30.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 281749.42 kB
  total pressure  = 281718.82 kB
  Total+kin. 45940.293  341086.841  458129.329  -83136.134  371107.907 -112198.139
  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)
 -----------------------------------------------------------------------------------
      2.09227      0.24571      6.52428         0.007726     -0.001271     -0.013254
     -3.41550      2.59337      9.42799        -0.295088     -0.213405      0.083144
      1.28842     -2.42201      4.72570        -0.056441     -0.098866      0.023883
      0.38261     -2.19273      5.28236        -0.016378      0.081774      0.021591
      1.32833     -2.33837      3.64331        -0.010000     -0.020941      0.029097
      2.17224     -2.73924      5.27557        -0.035186      0.006483      0.053336
     -5.07443     -1.66864      9.73394         0.012248     -0.032340     -0.004579
     -4.28513     -3.33304      7.83732         0.023209     -0.021898     -0.003949
     -3.35688     -0.84099      7.88495         0.004847     -0.017040     -0.018305
     -1.71421      0.06595      9.81138        -0.034099      0.015792      0.002015
     -1.76393      1.34732      2.46832         0.012528     -0.015103     -0.014154
     -1.69685      1.13802      7.41186        -0.033659      0.017994     -0.007178
     -1.07219      1.89878      4.93451        -0.000506     -0.009303     -0.007933
     -0.84103      3.56005      6.96640         0.008461     -0.013698      0.000415
     -0.76850     -1.37400      7.76069         0.013680      0.044861      0.000722
     -0.57548     -1.08369     11.96032         0.017125     -0.000253     -0.015719
     -4.12467      1.70042      9.37945         0.163513      0.439975      0.051640
      0.73258     -3.50278      7.72396        -0.009558      0.010116     -0.020760
      0.78462      5.61824      6.68712         0.023117     -0.029471      0.006721
      0.78080      1.20311      3.10479         0.000157     -0.029938     -0.007367
      0.82567     -1.84774      9.85064        -0.004034     -0.020861     -0.012423
      0.88188      1.48792      6.71648        -0.019845     -0.028030      0.007862
      1.48611     -4.93679      9.83063         0.010767     -0.008584     -0.015600
      1.88919     -1.13068      7.54858         0.012795     -0.000022     -0.001031
      1.86717     -0.48897      4.86834         0.053380      0.041931     -0.000029
     -2.09192      1.06558     12.22464         0.012959     -0.008087      0.009440
      2.05641     -1.27972     12.14817         0.017088     -0.027111     -0.019020
      2.15836     -0.88590      2.28556         0.028560     -0.013139      0.003371
      3.39532      1.17818      3.42390        -0.000413      0.031124     -0.040191
      3.67396      0.90114      6.61778         0.008142      0.000379     -0.003676
      4.54480      3.39324      7.00746         0.012896     -0.012753     -0.016172
     -4.64716     -1.78224      8.16833         0.011369     -0.022451     -0.008088
     -1.87177     -0.26944      8.21460        -0.014239      0.017955     -0.001047
     -1.88530     -0.31686     11.38849         0.004693     -0.006657      0.002210
     -0.72107      5.08086      6.40079         0.018563     -0.014646     -0.003897
     -0.61738      1.99138      6.50555        -0.007977     -0.012003     -0.006917
     -0.60068      2.00530      3.38030         0.011007     -0.020627     -0.006733
      0.70527     -1.94253      8.23651         0.002335      0.012644     -0.009618
      0.72564     -1.93508     11.46085         0.010084     -0.013967     -0.013592
      0.88701     -5.00729      8.32868         0.002806      0.008631     -0.012438
      2.05614      0.27459      3.42532         0.019804     -0.004879      0.001370
      4.91733      1.87475      6.48711         0.013563     -0.012316     -0.013147
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.17066410 eV

  ML energy  without entropy=     -319.17066410  ML energy(sigma->0) =     -319.17066410

      MLFF:  cpu time      0.0109: real time      0.0128
     LOOP+:  cpu time      0.0109: real time      0.0128

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.47220857
    alpha smaller than MINROT, no rotation 


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




--------------------------------------- Ionic step      112  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.19181   -15.69589   -14.87481    -0.28646    -1.06639    -0.01834
  in kB     -30.25189   -31.25568   -29.62064    -0.57044    -2.12353    -0.03651
  external pressure =      -30.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283292.59 kB
  total pressure  = 283262.21 kB
  Total+kin. 49488.786  338976.413  461321.440  -83706.611  370022.050 -115504.668
  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)
 -----------------------------------------------------------------------------------
      2.09241      0.24557      6.52483         0.007978     -0.000332     -0.005187
     -3.41819      2.59094      9.42873        -0.150910     -0.053112      0.084226
      1.29092     -2.41323      4.72717        -0.024859     -0.002289      0.034048
      0.38265     -2.19134      5.28278        -0.014022      0.080578      0.020690
      1.32823     -2.33836      3.64412        -0.010182     -0.021039      0.032351
      2.17210     -2.73836      5.27641        -0.033337      0.011419      0.052940
     -5.07418     -1.66918      9.73377         0.012424     -0.031654     -0.005267
     -4.28478     -3.33345      7.83716         0.023423     -0.021799     -0.003896
     -3.35673     -0.84132      7.88466         0.005220     -0.018400     -0.018553
     -1.71455      0.06590      9.81138        -0.033319      0.014485      0.001518
     -1.76386      1.34694      2.46819         0.012490     -0.015127     -0.014607
     -1.69708      1.13817      7.41181        -0.032722      0.015079     -0.008430
     -1.07233      1.89864      4.93441         0.000178     -0.009344     -0.008210
     -0.84066      3.55987      6.96629         0.010204     -0.012913     -0.000742
     -0.76815     -1.37335      7.76053         0.013778      0.044129      0.000656
     -0.57519     -1.08370     11.96015         0.016819     -0.000436     -0.015778
     -4.12789      1.70134      9.38006        -0.006127      0.224157      0.039373
      0.73254     -3.50278      7.72395        -0.010600      0.009318     -0.017784
      0.78500      5.61772      6.68724         0.022500     -0.028524      0.006365
      0.78077      1.20247      3.10524         0.000305     -0.032252     -0.002201
      0.82545     -1.84809      9.85046        -0.003066     -0.019997     -0.012220
      0.88161      1.48716      6.71599        -0.018678     -0.029509      0.003714
      1.48629     -4.93707      9.83043         0.009726     -0.008447     -0.015016
      1.88957     -1.13084      7.54865         0.012439      0.000013     -0.001380
      1.86715     -0.49158      4.86791         0.045883      0.009434     -0.003667
     -2.09183      1.06532     12.22479         0.012323     -0.009097      0.010609
      2.05672     -1.28019     12.14779         0.016991     -0.026778     -0.018190
      2.15886     -0.88593      2.28516         0.029458     -0.011583      0.000179
      3.39517      1.17818      3.42414        -0.002648      0.027508     -0.032346
      3.67394      0.90103      6.61720         0.006913     -0.000286     -0.006949
      4.54498      3.39297      7.00727         0.012162     -0.012672     -0.015889
     -4.64694     -1.78259      8.16811         0.010866     -0.023466     -0.008368
     -1.87189     -0.26923      8.21456        -0.013611      0.017481     -0.001475
     -1.88519     -0.31700     11.38846         0.005177     -0.005703      0.002199
     -0.72069      5.08053      6.40058         0.018949     -0.016558     -0.003970
     -0.61763      1.99124      6.50548        -0.009847     -0.011089     -0.005972
     -0.60076      2.00503      3.38025         0.009450     -0.020046     -0.006332
      0.70530     -1.94253      8.23633         0.001282      0.010909     -0.010058
      0.72577     -1.93533     11.46066         0.009535     -0.013675     -0.013562
      0.88717     -5.00726      8.32848         0.003468      0.009263     -0.012520
      2.05640      0.27432      3.42450         0.020132     -0.006243     -0.006839
      4.91755      1.87455      6.48687         0.013854     -0.011407     -0.013461
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.17169723 eV

  ML energy  without entropy=     -319.17169723  ML energy(sigma->0) =     -319.17169723

      MLFF:  cpu time      0.0111: real time      0.0125
     LOOP+:  cpu time      0.0112: real time      0.0125

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.22767136


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




--------------------------------------- Ionic step      113  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.80021   -15.03029   -14.86379     0.33204    -1.01602     0.00668
  in kB     -29.47208   -29.93024   -29.59869     0.66121    -2.02322     0.01331
  external pressure =      -29.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283292.59 kB
  total pressure  = 283262.92 kB
  Total+kin. 49489.566  338977.739  461321.462  -83705.379  370022.150 -115504.618
  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)
 -----------------------------------------------------------------------------------
      2.09308      0.24487      6.52457         0.007960      0.002234     -0.002066
     -3.42723      2.59351      9.43673         0.456626      0.691373      0.122812
      1.29014     -2.41010      4.73037        -0.016179      0.016809      0.032303
      0.38206     -2.18451      5.28472        -0.016571      0.074834      0.018467
      1.32776     -2.33886      3.64698        -0.011374     -0.024090      0.033118
      2.17017     -2.73642      5.28065        -0.036121      0.006513      0.051781
     -5.07282     -1.67183      9.73305         0.013672     -0.026244     -0.006498
     -4.28307     -3.33541      7.83636         0.022823     -0.019449     -0.003874
     -3.35632     -0.84209      7.88365         0.004162     -0.015535     -0.014652
     -1.71704      0.06659      9.81147        -0.034977      0.016332     -0.000842
     -1.76342      1.34513      2.46753         0.013317     -0.012541     -0.016272
     -1.69909      1.13990      7.41227        -0.034879      0.009263     -0.008238
     -1.07312      1.89787      4.93384         0.003030     -0.009653     -0.009550
     -0.83929      3.55889      6.96591         0.011193     -0.010781     -0.003280
     -0.76651     -1.36984      7.75980         0.012892      0.038531      0.000854
     -0.57357     -1.08371     11.95918         0.015813     -0.000661     -0.016206
     -4.13719      1.71497      9.38352        -0.597370     -0.537720     -0.009011
      0.73273     -3.50246      7.72271        -0.011639      0.007727     -0.016256
      0.78704      5.61485      6.68783         0.019968     -0.024289      0.003856
      0.78057      1.20001      3.10518         0.000473     -0.033270     -0.001335
      0.82422     -1.85004      9.84952         0.001415     -0.015926     -0.010520
      0.88001      1.48399      6.71545        -0.014469     -0.027718      0.004102
      1.48747     -4.93830      9.82929         0.006432     -0.004628     -0.013066
      1.89161     -1.13144      7.54904         0.010787      0.002103     -0.003005
      1.87012     -0.49162      4.86731         0.042206     -0.003522     -0.002607
     -2.09124      1.06443     12.22476         0.010293     -0.008696      0.008003
      2.05844     -1.28253     12.14585         0.016530     -0.023607     -0.013122
      2.16107     -0.88662      2.28459         0.028147     -0.009760     -0.001169
      3.39525      1.17967      3.42188        -0.005327      0.024196     -0.028606
      3.67432      0.90077      6.61581         0.006042     -0.000742     -0.005418
      4.54620      3.39167      7.00631         0.010442     -0.010307     -0.013687
     -4.64576     -1.78453      8.16713         0.008975     -0.027424     -0.007793
     -1.87244     -0.26793      8.21440        -0.010721      0.016399     -0.002544
     -1.88465     -0.31790     11.38848         0.006677     -0.002825      0.002719
     -0.71913      5.07920      6.40005         0.016793     -0.020036      0.000596
     -0.61842      1.99030      6.50501        -0.012238     -0.009289     -0.003473
     -0.60051      2.00331      3.37988         0.009192     -0.020393     -0.005992
      0.70583     -1.94206      8.23543         0.000272      0.007094     -0.011154
      0.72657     -1.93668     11.45968         0.008065     -0.012242     -0.012474
      0.88782     -5.00705      8.32748         0.003797      0.012046     -0.012322
      2.05782      0.27388      3.42352         0.020748     -0.005493     -0.010362
      4.91858      1.87332      6.48577         0.013123     -0.008616     -0.013213
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.17583077 eV

  ML energy  without entropy=     -319.17583077  ML energy(sigma->0) =     -319.17583077

      MLFF:  cpu time      0.0119: real time      0.0121
     LOOP+:  cpu time      0.0119: real time      0.0121

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.83760766


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




--------------------------------------- Ionic step      114  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.81135   -15.05330   -14.87935     0.31548    -1.04130     0.00092
  in kB     -29.49426   -29.97606   -29.62967     0.62823    -2.07358     0.00183
  external pressure =      -29.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283292.59 kB
  total pressure  = 283262.89 kB
  Total+kin. 49489.544  338977.693  461321.431  -83705.412  370022.100 -115504.629
  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)
 -----------------------------------------------------------------------------------
      2.09306      0.24490      6.52399         0.007752      0.002079     -0.008971
     -3.42634      2.59593      9.43752         0.469462      0.731310      0.130992
      1.28753     -2.41836      4.72944        -0.048158     -0.074466      0.025557
      0.38191     -2.18472      5.28463        -0.017169      0.074418      0.017440
      1.32780     -2.33894      3.64661        -0.011475     -0.025591      0.030197
      2.17001     -2.73694      5.28060        -0.038821      0.000519      0.051228
     -5.07283     -1.67179      9.73309         0.013726     -0.025781     -0.006133
     -4.28310     -3.33537      7.83637         0.022498     -0.018932     -0.003883
     -3.35641     -0.84188      7.88375         0.003420     -0.013698     -0.013704
     -1.71720      0.06679      9.81149        -0.036011      0.017932     -0.000711
     -1.76339      1.34517      2.46755         0.013510     -0.012061     -0.016123
     -1.69925      1.14010      7.41241        -0.036275      0.010824     -0.006928
     -1.07312      1.89787      4.93383         0.002969     -0.009728     -0.009629
     -0.83942      3.55889      6.96595         0.010015     -0.010874     -0.003043
     -0.76655     -1.36981      7.75984         0.012602      0.038325      0.001068
     -0.57357     -1.08369     11.95916         0.015972     -0.000569     -0.016244
     -4.13559      1.71681      9.38351        -0.581584     -0.523823     -0.008790
      0.73281     -3.50240      7.72249        -0.010919      0.008204     -0.018932
      0.78704      5.61484      6.68782         0.020057     -0.024503      0.003768
      0.78056      1.20021      3.10470         0.000359     -0.031195     -0.006400
      0.82420     -1.85005      9.84954         0.001263     -0.016043     -0.010398
      0.87998      1.48417      6.71586        -0.014741     -0.025970      0.008392
      1.48751     -4.93825      9.82928         0.006891     -0.004048     -0.013189
      1.89161     -1.13138      7.54906         0.010818      0.002482     -0.003117
      1.87072     -0.48889      4.86767         0.048422      0.024427      0.000108
     -2.09122      1.06454     12.22462         0.010486     -0.007626      0.006375
      2.05844     -1.28251     12.14587         0.016643     -0.023291     -0.012918
      2.16097     -0.88672      2.28491         0.027140     -0.010755      0.001738
      3.39541      1.17995      3.42121        -0.003611      0.027256     -0.035909
      3.67442      0.90083      6.61614         0.007167     -0.000170     -0.001753
      4.54623      3.39171      7.00632         0.010867     -0.009919     -0.013556
     -4.64577     -1.78454      8.16717         0.008952     -0.027555     -0.007436
     -1.87245     -0.26787      8.21442        -0.010400      0.016518     -0.002581
     -1.88467     -0.31792     11.38852         0.006626     -0.003177      0.003036
     -0.71922      5.07929      6.40018         0.015812     -0.019127      0.001914
     -0.61831      1.99028      6.50500        -0.011062     -0.009614     -0.003738
     -0.60038      2.00325      3.37985         0.010522     -0.020863     -0.006281
      0.70589     -1.94197      8.23544         0.001103      0.008049     -0.011002
      0.72659     -1.93669     11.45968         0.008244     -0.012290     -0.012360
      0.88778     -5.00703      8.32750         0.003351      0.012033     -0.012215
      2.05782      0.27408      3.42418         0.020779     -0.003741     -0.003029
      4.91855      1.87330      6.48581         0.012796     -0.008965     -0.012838
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.17649896 eV

  ML energy  without entropy=     -319.17649896  ML energy(sigma->0) =     -319.17649896

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.87884435
    curvature along the dimer direction:  -11.2120
    trial alpha (deg):    4.1520


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




--------------------------------------- Ionic step      115  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.84885   -15.11239   -14.88089     0.26272    -1.04453    -0.00649
  in kB     -29.56894   -30.09373   -29.63274     0.52317    -2.08001    -0.01292
  external pressure =      -29.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 281850.66 kB
  total pressure  = 281820.89 kB
  Total+kin. 43784.977  346810.871  454866.828  -78483.699  372481.950 -106082.367
  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)
 -----------------------------------------------------------------------------------
      2.09306      0.24488      6.52397         0.007719      0.001737     -0.009653
     -3.42622      2.59649      9.43748         0.409432      0.654881      0.127008
      1.28741     -2.41828      4.72961        -0.041107     -0.077237      0.015880
      0.38196     -2.18463      5.28463        -0.023221      0.076155      0.021534
      1.32778     -2.33896      3.64667        -0.011828     -0.024813      0.033603
      2.16997     -2.73695      5.28060        -0.039262      0.001110      0.051953
     -5.07282     -1.67179      9.73309         0.013720     -0.025971     -0.006024
     -4.28310     -3.33537      7.83637         0.022486     -0.019078     -0.003933
     -3.35640     -0.84191      7.88374         0.003660     -0.013622     -0.013710
     -1.71716      0.06676      9.81149        -0.035970      0.017941     -0.000834
     -1.76340      1.34517      2.46755         0.013460     -0.012032     -0.016154
     -1.69924      1.14007      7.41240        -0.036216      0.011087     -0.006943
     -1.07312      1.89787      4.93383         0.002858     -0.009674     -0.009481
     -0.83941      3.55888      6.96594         0.009644     -0.011195     -0.002601
     -0.76654     -1.36983      7.75983         0.012693      0.038173      0.000956
     -0.57356     -1.08370     11.95917         0.015983     -0.000537     -0.016213
     -4.13569      1.71651      9.38352        -0.522070     -0.449095     -0.004065
      0.73280     -3.50241      7.72248        -0.010795      0.008297     -0.018939
      0.78705      5.61483      6.68782         0.020101     -0.024497      0.003787
      0.78056      1.20020      3.10471         0.000516     -0.031239     -0.006305
      0.82420     -1.85005      9.84954         0.001295     -0.016030     -0.010394
      0.87998      1.48416      6.71585        -0.014699     -0.025989      0.008335
      1.48751     -4.93824      9.82928         0.006854     -0.004053     -0.013248
      1.89161     -1.13139      7.54905         0.010977      0.002588     -0.003071
      1.87070     -0.48902      4.86761         0.049005      0.026546      0.001832
     -2.09122      1.06453     12.22462         0.010597     -0.007653      0.006341
      2.05844     -1.28251     12.14587         0.016519     -0.023374     -0.013042
      2.16098     -0.88671      2.28488         0.026985     -0.010925      0.001832
      3.39541      1.17995      3.42122        -0.003701      0.027165     -0.035764
      3.67442      0.90083      6.61614         0.006918     -0.000288     -0.001826
      4.54624      3.39171      7.00632         0.010853     -0.009984     -0.013575
     -4.64577     -1.78454      8.16716         0.009074     -0.027258     -0.007392
     -1.87243     -0.26790      8.21441        -0.010808      0.016684     -0.002309
     -1.88466     -0.31793     11.38851         0.006486     -0.003288      0.002892
     -0.71922      5.07928      6.40017         0.016091     -0.018731      0.001413
     -0.61831      1.99028      6.50499        -0.010844     -0.009833     -0.004044
     -0.60038      2.00326      3.37985         0.010734     -0.021044     -0.006354
      0.70589     -1.94197      8.23544         0.000979      0.007979     -0.010867
      0.72659     -1.93669     11.45968         0.008340     -0.012252     -0.012281
      0.88778     -5.00704      8.32749         0.003229      0.011999     -0.012194
      2.05782      0.27406      3.42417         0.020448     -0.003755     -0.003303
      4.91855      1.87329      6.48580         0.012864     -0.008896     -0.012845
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.17714321 eV

  ML energy  without entropy=     -319.17714321  ML energy(sigma->0) =     -319.17714321

      MLFF:  cpu time      0.0118: real time      0.0121
     LOOP+:  cpu time      0.0118: real time      0.0121

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.78271009
    alpha smaller than MINROT, no rotation 


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




--------------------------------------- Ionic step      116  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.79314   -15.00564   -14.86107     0.36394    -1.01139     0.00603
  in kB     -29.45801   -29.88117   -29.59328     0.72472    -2.01400     0.01200
  external pressure =      -29.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283292.59 kB
  total pressure  = 283262.95 kB
  Total+kin. 49489.580  338977.788  461321.467  -83705.316  370022.159 -115504.619
  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)
 -----------------------------------------------------------------------------------
      2.09321      0.24475      6.52452         0.007894      0.002470     -0.001878
     -3.42852      2.59452      9.43828         0.474599      0.709215      0.123209
      1.28998     -2.40950      4.73099        -0.015089      0.018416      0.031850
      0.38194     -2.18320      5.28509        -0.016955      0.073978      0.018075
      1.32767     -2.33897      3.64753        -0.011262     -0.023875      0.033017
      2.16979     -2.73606      5.28147        -0.036308      0.006428      0.051742
     -5.07257     -1.67234      9.73291         0.013910     -0.025524     -0.006479
     -4.28274     -3.33579      7.83622         0.022710     -0.019264     -0.003913
     -3.35624     -0.84224      7.88345         0.004167     -0.015341     -0.014078
     -1.71752      0.06673      9.81149        -0.034845      0.016541     -0.001204
     -1.76332      1.34478      2.46740         0.013435     -0.012051     -0.016610
     -1.69949      1.14022      7.41235        -0.034862      0.008419     -0.008482
     -1.07326      1.89773      4.93372         0.003449     -0.009701     -0.009555
     -0.83903      3.55870      6.96583         0.010920     -0.010666     -0.003230
     -0.76619     -1.36916      7.75967         0.012763      0.037372      0.000806
     -0.57326     -1.08371     11.95899         0.015595     -0.000597     -0.016294
     -4.13936      1.71703      9.38414        -0.613265     -0.559658     -0.011097
      0.73275     -3.50240      7.72247        -0.011670      0.007646     -0.016137
      0.78743      5.61430      6.68794         0.019573     -0.023485      0.003433
      0.78053      1.19954      3.10516         0.000466     -0.033382     -0.001218
      0.82399     -1.85041      9.84934         0.002217     -0.015158     -0.010294
      0.87971      1.48339      6.71536        -0.013983     -0.027210      0.004264
      1.48769     -4.93852      9.82907         0.005803     -0.003889     -0.012849
      1.89199     -1.13155      7.54911         0.010463      0.002327     -0.003183
      1.87070     -0.49163      4.86720         0.041888     -0.004484     -0.002487
     -2.09112      1.06426     12.22477         0.010108     -0.008500      0.007775
      2.05876     -1.28298     12.14548         0.016224     -0.023154     -0.012323
      2.16150     -0.88675      2.28449         0.027730     -0.009623     -0.001353
      3.39526      1.17996      3.42144        -0.005573      0.023749     -0.027938
      3.67439      0.90072      6.61555         0.005995     -0.000735     -0.005105
      4.54643      3.39143      7.00612         0.010100     -0.009906     -0.013245
     -4.64554     -1.78491      8.16694         0.008872     -0.027516     -0.007571
     -1.87255     -0.26768      8.21437        -0.010667      0.015988     -0.002598
     -1.88455     -0.31807     11.38849         0.006675     -0.002471      0.002550
     -0.71883      5.07894      6.39996         0.016652     -0.020081      0.000752
     -0.61857      1.99013      6.50492        -0.012315     -0.009203     -0.003348
     -0.60045      2.00298      3.37980         0.009197     -0.020290     -0.006036
      0.70592     -1.94197      8.23525         0.000181      0.006786     -0.011014
      0.72673     -1.93694     11.45949         0.007981     -0.011903     -0.012167
      0.88794     -5.00700      8.32729         0.003644      0.012145     -0.012238
      2.05809      0.27379      3.42333         0.020673     -0.005707     -0.010449
      4.91878      1.87309      6.48556         0.012909     -0.008106     -0.013099
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.17688819 eV

  ML energy  without entropy=     -319.17688819  ML energy(sigma->0) =     -319.17688819

      MLFF:  cpu time      0.0102: real time      0.0174
     LOOP+:  cpu time      0.0102: real time      0.0174

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.86221285


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




--------------------------------------- Ionic step      117  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.66863   -14.58224   -14.81011     0.93595    -0.91295    -0.00303
  in kB     -29.21007   -29.03803   -29.49181     1.86379    -1.81798    -0.00604
  external pressure =      -29.25 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283292.59 kB
  total pressure  = 283263.34 kB
  Total+kin. 49489.828  338978.631  461321.569  -83704.177  370022.355 -115504.637
  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)
 -----------------------------------------------------------------------------------
      2.09564      0.24236      6.52360         0.006411      0.007370      0.001988
     -3.45304      2.61373      9.46781         0.796506      1.010491      0.136861
      1.28709     -2.39814      4.74262         0.004465      0.049612      0.021393
      0.37968     -2.15835      5.29209        -0.022093      0.057519      0.009561
      1.32586     -2.34106      3.65797        -0.009921     -0.020883      0.033460
      2.16256     -2.72923      5.29696        -0.040346      0.004463      0.050767
     -5.06766     -1.68195      9.73033         0.018607     -0.012141     -0.005808
     -4.27648     -3.34289      7.83339         0.020186     -0.016544     -0.004398
     -3.35477     -0.84515      7.87971         0.005990     -0.015151     -0.004810
     -1.72668      0.06936      9.81177        -0.029517      0.017756     -0.007075
     -1.76158      1.33830      2.46490         0.015594     -0.002797     -0.023025
     -1.70700      1.14636      7.41380        -0.031593     -0.008255     -0.015249
     -1.07594      1.89492      4.93158         0.011491     -0.010745     -0.009864
     -0.83410      3.55512      6.96443         0.005761     -0.009268     -0.001999
     -0.76028     -1.35641      7.75715         0.010113      0.016084      0.000664
     -0.56743     -1.08374     11.95537         0.011517      0.000366     -0.017944
     -4.18061      1.75618      9.39601        -0.903081     -0.930115     -0.053462
      0.73321     -3.50120      7.71792        -0.012266      0.006677     -0.012915
      0.79482      5.60398      6.69003         0.012430     -0.007593     -0.005072
      0.77986      1.19051      3.10493         0.001115     -0.036316      0.001449
      0.81972     -1.85740      9.84595         0.016964     -0.000801     -0.006777
      0.87394      1.47197      6.71356        -0.004986     -0.017838      0.006921
      1.49188     -4.94285      9.82493        -0.006274      0.010286     -0.008779
      1.89923     -1.13360      7.55044         0.003578      0.006580     -0.006109
      1.88163     -0.49192      4.86507         0.036079     -0.023215     -0.000267
     -2.08893      1.06105     12.22482         0.007087     -0.004909      0.004621
      2.06497     -1.29147     12.13856         0.009961     -0.014606      0.002489
     -1.80497      5.99461      7.18374         0.019817     -0.006937     -0.004557
      3.39543      1.18547      3.41320        -0.010840      0.014722     -0.014830
      3.67581      0.89980      6.61063         0.005128     -0.000505      0.000868
      4.55080      3.38677      7.00258         0.003589     -0.002301     -0.004838
     -4.64133     -1.79207      8.16342         0.007762     -0.028044     -0.003326
     -1.87464     -0.26293      8.21378        -0.009329      0.006211     -0.003772
     -1.88257     -0.32124     11.38858         0.005948      0.004552     -0.001949
     -0.71313      5.07402      6.39815         0.014513     -0.019945      0.002735
     -0.62149      1.98676      6.50324        -0.013701     -0.007419     -0.000915
     -0.59945      1.99671      3.37841         0.009362     -0.017770     -0.006935
      0.70775     -1.94026      8.23195        -0.001088      0.001313     -0.008044
      0.72963     -1.94182     11.45589         0.006714     -0.005177     -0.006242
      0.89023     -5.00606      8.32364         0.000591      0.013094     -0.011509
      2.06331      0.27214      3.41976         0.019154     -0.009060     -0.012629
      4.92254      1.86870      6.48152         0.008603      0.001238     -0.010677
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.19283122 eV

  ML energy  without entropy=     -319.19283122  ML energy(sigma->0) =     -319.19283122

      MLFF:  cpu time      0.0115: real time      0.0121
     LOOP+:  cpu time      0.0115: real time      0.0121

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   1.29750864


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




--------------------------------------- Ionic step      118  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.68244   -14.60480   -14.82405     0.91791    -0.93805    -0.00679
  in kB     -29.23757   -29.08297   -29.51956     1.82786    -1.86797    -0.01353
  external pressure =      -29.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283292.59 kB
  total pressure  = 283263.31 kB
  Total+kin. 49489.801  338978.586  461321.541  -83704.213  370022.305 -115504.645
  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)
 -----------------------------------------------------------------------------------
      2.09562      0.24239      6.52302         0.006192      0.007134     -0.005122
     -3.45216      2.61615      9.46860         0.809743      1.052988      0.143918
      1.28448     -2.40639      4.74169        -0.033436     -0.041210      0.021741
      0.37952     -2.15857      5.29200        -0.019650      0.056704      0.006610
      1.32590     -2.34114      3.65759        -0.009755     -0.022687      0.027290
      2.16239     -2.72975      5.29691        -0.041782     -0.001758      0.050539
     -5.06766     -1.68190      9.73037         0.018696     -0.011621     -0.005455
     -4.27651     -3.34284      7.83340         0.019871     -0.016024     -0.004424
     -3.35486     -0.84495      7.87981         0.005235     -0.013480     -0.003913
     -1.72684      0.06956      9.81180        -0.030393      0.019279     -0.006882
     -1.76156      1.33835      2.46491         0.015812     -0.002319     -0.022870
     -1.70717      1.14655      7.41393        -0.032874     -0.006844     -0.014033
     -1.07595      1.89491      4.93158         0.011436     -0.010838     -0.009950
     -0.83423      3.55512      6.96448         0.004682     -0.009276     -0.001876
     -0.76033     -1.35639      7.75719         0.009817      0.015871      0.000847
     -0.56742     -1.08372     11.95535         0.011665      0.000475     -0.017987
     -4.17902      1.75802      9.39600        -0.887113     -0.917725     -0.052818
      0.73330     -3.50114      7.71770        -0.011605      0.007157     -0.015775
      0.79482      5.60397      6.69003         0.012553     -0.007827     -0.005160
      0.77985      1.19071      3.10446         0.000923     -0.034207     -0.003726
      0.81970     -1.85741      9.84596         0.016792     -0.000944     -0.006699
      0.87391      1.47215      6.71396        -0.005359     -0.016098      0.011270
      1.49192     -4.94280      9.82492        -0.005794      0.010885     -0.008959
      1.89923     -1.13353      7.55045         0.003528      0.006774     -0.006262
      1.88223     -0.48920      4.86542         0.042508      0.004609      0.001314
     -2.08891      1.06116     12.22467         0.007295     -0.003795      0.003072
      2.06498     -1.29145     12.13857         0.010069     -0.014280      0.002695
     -1.80507      5.99451      7.18405         0.018835     -0.007765     -0.001807
      3.39560      1.18576      3.41254        -0.009062      0.017986     -0.022460
      3.67591      0.89986      6.61097         0.006434      0.000154      0.004705
      4.55083      3.38681      7.00259         0.004035     -0.001881     -0.004705
     -4.64133     -1.79207      8.16346         0.007731     -0.028149     -0.002960
     -1.87465     -0.26287      8.21379        -0.008958      0.006219     -0.003896
     -1.88259     -0.32126     11.38862         0.005902      0.004189     -0.001627
     -0.71322      5.07411      6.39827         0.013475     -0.019074      0.004101
     -0.62139      1.98674      6.50323        -0.012497     -0.007742     -0.001163
     -0.59932      1.99665      3.37839         0.010664     -0.018234     -0.007185
      0.70781     -1.94016      8.23196        -0.000167      0.002373     -0.007908
      0.72964     -1.94183     11.45589         0.006902     -0.005235     -0.006123
      0.89020     -5.00604      8.32365         0.000074      0.012910     -0.011397
      2.06332      0.27235      3.42042         0.019370     -0.007522     -0.004663
      4.92251      1.86867      6.48156         0.008205      0.000829     -0.010294
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.19299927 eV

  ML energy  without entropy=     -319.19299927  ML energy(sigma->0) =     -319.19299927

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

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   1.33610575
    curvature along the dimer direction:  -11.3052
    trial alpha (deg):    5.9479


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




--------------------------------------- Ionic step      119  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.71918   -14.66897   -14.83564     0.85515    -0.94088    -0.02583
  in kB     -29.31072   -29.21075   -29.54264     1.70289    -1.87360    -0.05143
  external pressure =      -29.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 282359.59 kB
  total pressure  = 282330.23 kB
  Total+kin. 35325.305  366367.693  445297.704  -62919.228  378079.942  -85129.239
  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)
 -----------------------------------------------------------------------------------
      2.09562      0.24237      6.52300         0.006186      0.006692     -0.006101
     -3.45202      2.61680      9.46852         0.737041      0.966166      0.138647
      1.28413     -2.40624      4.74217        -0.005355     -0.049380     -0.014342
      0.37970     -2.15850      5.29191        -0.040268      0.062631      0.020355
      1.32589     -2.34118      3.65751        -0.011613     -0.022203      0.045809
      2.16241     -2.72977      5.29693        -0.046123      0.000151      0.050702
     -5.06765     -1.68190      9.73037         0.018674     -0.011863     -0.005341
     -4.27650     -3.34284      7.83339         0.019816     -0.016096     -0.004474
     -3.35485     -0.84498      7.87980         0.005717     -0.013234     -0.003943
     -1.72680      0.06953      9.81179        -0.030315      0.019268     -0.007312
     -1.76156      1.33834      2.46491         0.015585     -0.002276     -0.022978
     -1.70714      1.14652      7.41392        -0.032883     -0.006446     -0.013961
     -1.07595      1.89491      4.93158         0.011272     -0.010773     -0.009634
     -0.83421      3.55512      6.96446         0.004199     -0.009931     -0.001270
     -0.76032     -1.35641      7.75718         0.010095      0.015622      0.000740
     -0.56742     -1.08372     11.95536         0.011783      0.000460     -0.017949
     -4.17911      1.75764      9.39603        -0.815592     -0.832648     -0.045818
      0.73328     -3.50115      7.71769        -0.011455      0.007292     -0.015634
      0.79482      5.60396      6.69003         0.012559     -0.007858     -0.005105
      0.77984      1.19070      3.10447         0.001500     -0.034502     -0.003431
      0.81970     -1.85741      9.84596         0.016844     -0.000895     -0.006658
      0.87391      1.47213      6.71395        -0.004942     -0.016316      0.011216
      1.49192     -4.94280      9.82492        -0.005893      0.010873     -0.008884
      1.89922     -1.13355      7.55044         0.004076      0.007399     -0.006513
      1.88221     -0.48934      4.86531         0.042761      0.006845      0.006083
     -2.08891      1.06115     12.22468         0.007536     -0.003981      0.002897
      2.06498     -1.29144     12.13857         0.009915     -0.014371      0.002525
     -1.80507      5.99453      7.18402         0.018660     -0.008171     -0.001492
      3.39559      1.18576      3.41254        -0.009464      0.017642     -0.022102
      3.67592      0.89986      6.61097         0.005505     -0.000391      0.004608
      4.55083      3.38681      7.00259         0.003998     -0.002060     -0.004756
     -4.64133     -1.79207      8.16345         0.007758     -0.028048     -0.002853
     -1.87463     -0.26290      8.21378        -0.009530      0.006465     -0.003421
     -1.88258     -0.32126     11.38862         0.005681      0.004066     -0.001674
     -0.71322      5.07410      6.39827         0.013959     -0.018293      0.003306
     -0.62139      1.98673      6.50323        -0.012465     -0.007838     -0.001664
     -0.59933      1.99666      3.37839         0.011112     -0.018485     -0.007382
      0.70782     -1.94016      8.23196        -0.000736      0.001826     -0.007570
      0.72964     -1.94183     11.45589         0.006962     -0.005131     -0.006027
      0.89019     -5.00606      8.32365         0.000017      0.013246     -0.011478
      2.06332      0.27231      3.42044         0.018594     -0.006723     -0.006784
      4.92251      1.86867      6.48156         0.008828      0.001269     -0.010338
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.19414598 eV

  ML energy  without entropy=     -319.19414598  ML energy(sigma->0) =     -319.19414598

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   1.22308199
    dimer rotated by (deg.):    0.9670
    curvature along the dimer direction:  -11.3454


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




--------------------------------------- Ionic step      120  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.00279   -15.01712   -14.80306     0.54701    -0.94732    -0.04071
  in kB     -29.87548   -29.90402   -29.47776     1.08927    -1.88642    -0.08106
  external pressure =      -29.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283115.91 kB
  total pressure  = 283086.16 kB
  Total+kin. 46807.132  343370.542  459080.805  -80491.439  371570.811 -110526.000
  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)
 -----------------------------------------------------------------------------------
      2.09571      0.24233      6.52358         0.006181      0.006297      0.000240
     -3.45169      2.61659      9.46880         0.327113      0.450680      0.088620
      1.28701     -2.39784      4.74293         0.001352      0.041257      0.022210
      0.37957     -2.15766      5.29227        -0.021494      0.057650      0.009060
      1.32580     -2.34116      3.65828        -0.008416     -0.017643      0.031252
      2.16230     -2.72908      5.29743        -0.038391      0.008174      0.051692
     -5.06750     -1.68219      9.73026         0.018544     -0.013505     -0.004562
     -4.27629     -3.34308      7.83331         0.020218     -0.017340     -0.004569
     -3.35472     -0.84525      7.87961         0.006621     -0.016878     -0.005606
     -1.72696      0.06946      9.81176        -0.027107      0.017118     -0.006631
     -1.76150      1.33815      2.46479         0.015508     -0.002540     -0.023265
     -1.70725      1.14648      7.41379        -0.029562     -0.007414     -0.016891
     -1.07598      1.89483      4.93151         0.011101     -0.010642     -0.008739
     -0.83397      3.55502      6.96440         0.003699     -0.010289      0.000235
     -0.76013     -1.35609      7.75709         0.009655      0.015457      0.000402
     -0.56727     -1.08374     11.95525         0.010991      0.001098     -0.018036
     -4.18367      1.75486      9.39614        -0.437681     -0.373682     -0.005473
      0.73319     -3.50116      7.71779        -0.011546      0.007508     -0.013611
      0.79501      5.60373      6.69007         0.012656     -0.007373     -0.004865
      0.77984      1.19023      3.10493         0.000724     -0.035826      0.001306
      0.81966     -1.85756      9.84586         0.017127     -0.000564     -0.006931
      0.87380      1.47167      6.71354        -0.006567     -0.016507      0.007373
      1.49196     -4.94293      9.82481        -0.006515      0.010671     -0.009620
      1.89940     -1.13362      7.55045         0.003220      0.005788     -0.005587
      1.88196     -0.49196      4.86502         0.037680     -0.016877     -0.000812
     -2.08886      1.06097     12.22483         0.007845     -0.004172      0.005708
      2.06513     -1.29170     12.13841         0.008978     -0.015208      0.002144
     -1.80475      5.99454      7.18369         0.019042     -0.008113     -0.004342
      3.39541      1.18564      3.41298        -0.009303      0.015661     -0.014802
      3.67586      0.89978      6.61053         0.005753      0.000033      0.001153
      4.55090      3.38666      7.00249         0.003371     -0.002347     -0.004599
     -4.64121     -1.79229      8.16333         0.008518     -0.025512     -0.002997
     -1.87471     -0.26281      8.21376        -0.010571      0.004716     -0.003492
     -1.88252     -0.32130     11.38858         0.005046      0.003557     -0.002896
     -0.71297      5.07386      6.39811         0.015348     -0.017464     -0.000026
     -0.62159      1.98667      6.50320        -0.011622     -0.008763     -0.002464
     -0.59940      1.99652      3.37837         0.009740     -0.017217     -0.007435
      0.70779     -1.94022      8.23186        -0.000344      0.003378     -0.006338
      0.72971     -1.94194     11.45579         0.007599     -0.004816     -0.005942
      0.89029     -5.00600      8.32353        -0.000619      0.011214     -0.010916
      2.06347      0.27209      3.41966         0.018055     -0.010818     -0.009809
      4.92265      1.86860      6.48141         0.008055      0.001252     -0.010137
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.19893523 eV

  ML energy  without entropy=     -319.19893523  ML energy(sigma->0) =     -319.19893523

      MLFF:  cpu time      0.0119: real time      0.0121
     LOOP+:  cpu time      0.0119: real time      0.0121

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.57552771


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




--------------------------------------- Ionic step      121  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.29262   -15.39219   -14.80018     0.21214    -0.97685    -0.07339
  in kB     -30.45263   -30.65090   -29.47202     0.42243    -1.94522    -0.14615
  external pressure =      -30.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283115.91 kB
  total pressure  = 283085.72 kB
  Total+kin. 46806.555  343369.795  459080.811  -80492.106  371570.752 -110526.065
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09577      0.24230      6.52356         0.005979      0.005359     -0.001294
     -3.45050      2.61910      9.46967        -0.073211     -0.026332      0.047300
      1.28694     -2.39758      4.74319        -0.001274      0.034256      0.022966
      0.37948     -2.15706      5.29242        -0.020762      0.057907      0.008565
      1.32575     -2.34124      3.65855        -0.007075     -0.014786      0.029493
      2.16207     -2.72894      5.29784        -0.036974      0.011331      0.052351
     -5.06737     -1.68241      9.73020         0.018500     -0.014660     -0.003471
     -4.27612     -3.34326      7.83325         0.020253     -0.018035     -0.004722
     -3.35468     -0.84534      7.87953         0.007190     -0.018378     -0.006286
     -1.72720      0.06956      9.81175        -0.024963      0.016564     -0.006241
     -1.76143      1.33801      2.46469         0.015439     -0.002318     -0.023474
     -1.70746      1.14658      7.41379        -0.027728     -0.006667     -0.018333
     -1.07600      1.89475      4.93145         0.010759     -0.010553     -0.007752
     -0.83387      3.55493      6.96437         0.001810     -0.011204      0.002269
     -0.75999     -1.35580      7.75705         0.009257      0.014894      0.000154
     -0.56713     -1.08374     11.95514         0.010531      0.001744     -0.018117
     -4.18635      1.75370      9.39627        -0.040692      0.099760      0.036071
      0.73318     -3.50112      7.71767        -0.010903      0.008220     -0.014366
      0.79518      5.60351      6.69010         0.012840     -0.007146     -0.004707
      0.77983      1.18998      3.10492         0.000383     -0.035405      0.001182
      0.81961     -1.85770      9.84578         0.017265     -0.000354     -0.007073
      0.87368      1.47141      6.71352        -0.007957     -0.015344      0.007771
      1.49203     -4.94299      9.82472        -0.006724      0.011010     -0.010364
      1.89955     -1.13365      7.55046         0.002892      0.005070     -0.005151
      1.88226     -0.49199      4.86498         0.039038     -0.011454     -0.001311
     -2.08881      1.06090     12.22484         0.008493     -0.003479      0.006589
      2.06528     -1.29189     12.13828         0.008130     -0.015715      0.001861
     -1.80455      5.99447      7.18364         0.018355     -0.009171     -0.004141
      3.39539      1.18578      3.41278        -0.007942      0.016495     -0.014815
      3.67590      0.89976      6.61043         0.006301      0.000504      0.001402
      4.55100      3.38657      7.00241         0.003183     -0.002384     -0.004388
     -4.64112     -1.79249      8.16326         0.009192     -0.023206     -0.002676
     -1.87477     -0.26271      8.21374        -0.011710      0.003443     -0.003218
     -1.88246     -0.32135     11.38858         0.004171      0.002778     -0.003812
     -0.71282      5.07372      6.39808         0.016085     -0.015222     -0.002484
     -0.62167      1.98658      6.50317        -0.009859     -0.009940     -0.003770
     -0.59936      1.99636      3.37832         0.010074     -0.016730     -0.007877
      0.70782     -1.94018      8.23178         0.000297      0.005153     -0.004882
      0.72978     -1.94205     11.45571         0.008376     -0.004496     -0.005676
      0.89033     -5.00596      8.32344        -0.001705      0.009568     -0.010519
      2.06362      0.27204      3.41957         0.017114     -0.012342     -0.007388
      4.92274      1.86852      6.48131         0.007574      0.001264     -0.009664
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.20068140 eV

  ML energy  without entropy=     -319.20068140  ML energy(sigma->0) =     -319.20068140

      MLFF:  cpu time      0.0119: real time      0.0121
     LOOP+:  cpu time      0.0119: real time      0.0121

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.11361842


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




--------------------------------------- Ionic step      122  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.31213   -15.42844   -14.81602     0.18288    -1.00322    -0.08086
  in kB     -30.49148   -30.72309   -29.50356     0.36417    -1.99774    -0.16102
  external pressure =      -30.24 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283115.91 kB
  total pressure  = 283085.67 kB
  Total+kin. 46806.516  343369.723  459080.780  -80492.165  371570.700 -110526.080
  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)
 -----------------------------------------------------------------------------------
      2.09575      0.24232      6.52298         0.005769      0.005087     -0.008554
     -3.44959      2.62162      9.47045        -0.070947      0.001676      0.052539
      1.28427     -2.40582      4.74233        -0.035227     -0.059074      0.017689
      0.37935     -2.15726      5.29232        -0.021584      0.058107      0.007799
      1.32578     -2.34133      3.65816        -0.007160     -0.016429      0.026081
      2.16191     -2.72946      5.29779        -0.039071      0.005455      0.052156
     -5.06737     -1.68236      9.73024         0.018588     -0.014167     -0.003094
     -4.27615     -3.34321      7.83326         0.019931     -0.017519     -0.004757
     -3.35477     -0.84514      7.87963         0.006524     -0.016666     -0.005399
     -1.72736      0.06975      9.81178        -0.025840      0.018077     -0.006121
     -1.76141      1.33806      2.46470         0.015621     -0.001834     -0.023334
     -1.70762      1.14677      7.41393        -0.029025     -0.005223     -0.017114
     -1.07601      1.89475      4.93145         0.010676     -0.010635     -0.007784
     -0.83400      3.55493      6.96441         0.000639     -0.011311      0.002506
     -0.76004     -1.35579      7.75709         0.009011      0.014621      0.000297
     -0.56712     -1.08372     11.95512         0.010696      0.001852     -0.018156
     -4.18477      1.75548      9.39626        -0.013477      0.127342      0.038865
      0.73326     -3.50106      7.71745        -0.010213      0.008753     -0.017160
      0.79519      5.60350      6.69010         0.012960     -0.007386     -0.004790
      0.77983      1.19017      3.10445         0.000289     -0.033354     -0.003953
      0.81960     -1.85771      9.84579         0.017098     -0.000489     -0.006994
      0.87365      1.47159      6.71393        -0.008270     -0.013641      0.012117
      1.49207     -4.94294      9.82471        -0.006260      0.011609     -0.010536
      1.89955     -1.13359      7.55048         0.002917      0.005334     -0.005370
      1.88286     -0.48928      4.86532         0.045523      0.016812      0.000996
     -2.08878      1.06100     12.22469         0.008738     -0.002403      0.005026
      2.06528     -1.29187     12.13829         0.008213     -0.015403      0.002042
     -1.80465      5.99438      7.18395         0.017312     -0.010115     -0.001282
      3.39556      1.18606      3.41211        -0.006223      0.019719     -0.022426
      3.67600      0.89982      6.61077         0.007466      0.001079      0.005236
      4.55103      3.38661      7.00242         0.003623     -0.001991     -0.004262
     -4.64112     -1.79250      8.16329         0.009162     -0.023302     -0.002296
     -1.87477     -0.26265      8.21375        -0.011395      0.003451     -0.003290
     -1.88248     -0.32137     11.38861         0.004074      0.002418     -0.003517
     -0.71292      5.07381      6.39821         0.015145     -0.014231     -0.001268
     -0.62157      1.98656      6.50315        -0.008675     -0.010280     -0.004076
     -0.59924      1.99631      3.37830         0.011447     -0.017236     -0.008159
      0.70789     -1.94008      8.23179         0.001132      0.006152     -0.004642
      0.72979     -1.94206     11.45572         0.008574     -0.004538     -0.005540
      0.89030     -5.00594      8.32345        -0.002243      0.009432     -0.010456
      2.06362      0.27224      3.42023         0.017207     -0.010675      0.000268
      4.92271      1.86849      6.48135         0.007274      0.000923     -0.009287
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.20093898 eV

  ML energy  without entropy=     -319.20093898  ML energy(sigma->0) =     -319.20093898

      MLFF:  cpu time      0.0100: real time      0.0171
     LOOP+:  cpu time      0.0100: real time      0.0171

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.13382128
    curvature along the dimer direction:  -11.4620
    trial alpha (deg):    4.1832


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




--------------------------------------- Ionic step      123  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.26749   -15.37186   -14.81975     0.23179    -0.99849    -0.07981
  in kB     -30.40259   -30.61042   -29.51099     0.46158    -1.98832    -0.15893
  external pressure =      -30.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 285476.66 kB
  total pressure  = 285446.48 kB
  Total+kin. 43596.383  356845.641  455897.428  -68365.746  378069.995  -89703.309
  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)
 -----------------------------------------------------------------------------------
      2.09575      0.24230      6.52296         0.005799      0.004942     -0.008784
     -3.44995      2.62157      9.47029        -0.013672      0.068530      0.059861
      1.28413     -2.40575      4.74253        -0.026716     -0.059769      0.006508
      0.37938     -2.15715      5.29234        -0.027518      0.059431      0.011735
      1.32576     -2.34136      3.65821        -0.007945     -0.016374      0.031305
      2.16190     -2.72945      5.29781        -0.040696      0.005210      0.052345
     -5.06737     -1.68236      9.73023         0.018587     -0.014003     -0.003257
     -4.27615     -3.34321      7.83325         0.019891     -0.017541     -0.004747
     -3.35475     -0.84516      7.87962         0.006391     -0.016258     -0.005186
     -1.72732      0.06972      9.81177        -0.026304      0.018233     -0.006307
     -1.76141      1.33806      2.46470         0.015642     -0.001816     -0.023282
     -1.70760      1.14674      7.41391        -0.029416     -0.005086     -0.016814
     -1.07601      1.89475      4.93145         0.010658     -0.010598     -0.007989
     -0.83398      3.55493      6.96440         0.000786     -0.011356      0.002355
     -0.76002     -1.35581      7.75707         0.008956      0.014656      0.000298
     -0.56712     -1.08372     11.95513         0.010719      0.001777     -0.018124
     -4.18438      1.75579      9.39638        -0.070315      0.059593      0.032459
      0.73325     -3.50107      7.71744        -0.010221      0.008424     -0.016917
      0.79519      5.60349      6.69009         0.012931     -0.007388     -0.004841
      0.77982      1.19016      3.10446         0.000381     -0.033407     -0.003790
      0.81960     -1.85771      9.84579         0.017161     -0.000468     -0.006727
      0.87365      1.47158      6.71391        -0.008052     -0.013805      0.011917
      1.49207     -4.94294      9.82470        -0.006314      0.011578     -0.010449
      1.89955     -1.13361      7.55046         0.003034      0.005587     -0.005386
      1.88284     -0.48941      4.86525         0.045650      0.017368      0.003279
     -2.08878      1.06100     12.22470         0.008602     -0.002554      0.004696
      2.06528     -1.29187     12.13829         0.008348     -0.015302      0.002112
     -1.80464      5.99438      7.18392         0.017425     -0.010141     -0.001398
      3.39555      1.18606      3.41212        -0.006503      0.019419     -0.022177
      3.67600      0.89982      6.61077         0.007222      0.000954      0.005083
      4.55103      3.38660      7.00242         0.003635     -0.001996     -0.004281
     -4.64112     -1.79250      8.16329         0.009126     -0.023579     -0.002429
     -1.87476     -0.26268      8.21374        -0.011200      0.003732     -0.003108
     -1.88248     -0.32138     11.38861         0.004284      0.002493     -0.003449
     -0.71291      5.07381      6.39820         0.015028     -0.014346     -0.000916
     -0.62157      1.98656      6.50315        -0.008675     -0.010316     -0.003933
     -0.59924      1.99632      3.37830         0.011659     -0.017559     -0.008166
      0.70789     -1.94009      8.23179         0.001073      0.005653     -0.005075
      0.72980     -1.94206     11.45572         0.008441     -0.004544     -0.005632
      0.89029     -5.00596      8.32345        -0.002094      0.009996     -0.010531
      2.06362      0.27221      3.42023         0.016983     -0.010284     -0.000891
      4.92271      1.86849      6.48134         0.007228      0.000911     -0.009367
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.20096845 eV

  ML energy  without entropy=     -319.20096845  ML energy(sigma->0) =     -319.20096845

      MLFF:  cpu time      0.0109: real time      0.0131
     LOOP+:  cpu time      0.0109: real time      0.0131

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.09771964
    dimer rotated by (deg.):    0.6582
    curvature along the dimer direction:  -11.4813


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




--------------------------------------- Ionic step      124  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.22007   -15.28573   -14.78683     0.31131    -0.97277    -0.05726
  in kB     -30.30816   -30.43892   -29.44543     0.61992    -1.93711    -0.11403
  external pressure =      -30.06 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283473.42 kB
  total pressure  = 283443.35 kB
  Total+kin. 46163.366  345678.845  458487.850  -78666.633  372793.937 -107458.756
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09591      0.24241      6.52345         0.006622      0.004047     -0.000653
     -3.45172      2.61944      9.47103         0.025217      0.093588      0.057131
      1.28653     -2.39788      4.74365        -0.016761      0.033396      0.034097
      0.37898     -2.15566      5.29264        -0.012983      0.053560      0.002605
      1.32558     -2.34160      3.65922        -0.005037     -0.014700      0.021974
      2.16118     -2.72872      5.29909        -0.032698      0.008684      0.053021
     -5.06693     -1.68277      9.73011         0.017713     -0.015749     -0.001596
     -4.27564     -3.34369      7.83313         0.020253     -0.018213     -0.004958
     -3.35453     -0.84574      7.87938         0.001491     -0.020253     -0.006775
     -1.72783      0.06997      9.81162        -0.024065      0.016612     -0.003607
     -1.76107      1.33794      2.46415         0.014605     -0.002337     -0.022723
     -1.70815      1.14648      7.41341        -0.025092     -0.003471     -0.020011
     -1.07577      1.89450      4.93126         0.009569     -0.010205     -0.008674
     -0.83382      3.55466      6.96441         0.002651     -0.011050      0.001149
     -0.75976     -1.35541      7.75704         0.004087      0.017623      0.001402
     -0.56686     -1.08369     11.95471         0.008880      0.003218     -0.017906
     -4.18765      1.75588      9.39709        -0.135916     -0.016088      0.025779
      0.73294     -3.50092      7.71730        -0.009493      0.005716     -0.014069
      0.79551      5.60330      6.69000         0.012526     -0.008516     -0.003733
      0.77984      1.18916      3.10488        -0.001405     -0.033907      0.000717
      0.81998     -1.85774      9.84560         0.016819     -0.000994     -0.004633
      0.87347      1.47104      6.71374        -0.012180     -0.013119      0.007230
      1.49190     -4.94275      9.82446        -0.005955      0.011192     -0.011266
      1.89965     -1.13354      7.55036         0.002164      0.003048     -0.004105
      1.88327     -0.49189      4.86499         0.037841     -0.011159     -0.001737
     -2.08860      1.06082     12.22496         0.006685     -0.001823      0.007113
      2.06549     -1.29228     12.13829         0.009061     -0.015719      0.002508
     -1.80411      5.99424      7.18358         0.019293     -0.010966     -0.005336
      3.39524      1.18621      3.41232        -0.003129      0.017865     -0.015367
      3.67606      0.89977      6.61049         0.008474      0.002338      0.001330
      4.55109      3.38650      7.00230         0.003302     -0.002466     -0.004063
     -4.64089     -1.79305      8.16318         0.010004     -0.019971     -0.004126
     -1.87505     -0.26260      8.21366        -0.005206      0.001125     -0.003927
     -1.88236     -0.32130     11.38850         0.004826      0.002893     -0.005562
     -0.71245      5.07336      6.39804         0.013401     -0.013027     -0.001476
     -0.62190      1.98634      6.50308        -0.006868     -0.012511     -0.001559
     -0.59912      1.99595      3.37814         0.011345     -0.017971     -0.008033
      0.70785     -1.94004      8.23165         0.004208      0.007366     -0.005965
      0.72998     -1.94218     11.45556         0.008892     -0.004202     -0.008153
      0.89030     -5.00573      8.32318        -0.002566      0.008608     -0.011617
      2.06403      0.27178      3.41947         0.014731     -0.012136     -0.006728
      4.92292      1.86852      6.48108         0.004692     -0.000324     -0.007700
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.20159218 eV

  ML energy  without entropy=     -319.20159218  ML energy(sigma->0) =     -319.20159218

      MLFF:  cpu time      0.0119: real time      0.0122
     LOOP+:  cpu time      0.0119: real time      0.0122

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.13927178


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




--------------------------------------- Ionic step      125  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.95861   -14.90906   -14.74119     0.66721    -0.95711     0.00142
  in kB     -29.78751   -29.68884   -29.35455     1.32864    -1.90592     0.00283
  external pressure =      -29.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283473.42 kB
  total pressure  = 283443.81 kB
  Total+kin. 46163.886  345679.595  458487.941  -78665.924  372793.968 -107458.639
  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)
 -----------------------------------------------------------------------------------
      2.09643      0.24281      6.52305         0.008900     -0.000612      0.001639
     -3.45608      2.62067      9.47584         0.382242      0.524113      0.093908
      1.28508     -2.39892      4.74528        -0.072090      0.030812      0.074157
      0.37721     -2.15069      5.29339         0.015177      0.037802     -0.018816
      1.32499     -2.34288      3.66158         0.002265     -0.014413     -0.004788
      2.15800     -2.72797      5.30353        -0.017744     -0.000660      0.055261
     -5.06536     -1.68408      9.72980         0.014925     -0.019596      0.005095
     -4.27392     -3.34523      7.83271         0.020244     -0.018892     -0.005790
     -3.35397     -0.84716      7.87887        -0.018746     -0.027065     -0.008549
     -1.73007      0.07144      9.81113        -0.020833      0.016735      0.005816
     -1.75979      1.33767      2.46223         0.011645     -0.002387     -0.020044
     -1.71058      1.14613      7.41202        -0.015590      0.007868     -0.026042
     -1.07495      1.89360      4.93060         0.005351     -0.008977     -0.011935
     -0.83365      3.55371      6.96459         0.005600     -0.010518     -0.002803
     -0.75894     -1.35399      7.75703        -0.014347      0.027367      0.005848
     -0.56591     -1.08355     11.95319         0.002992      0.008469     -0.017162
     -4.19231      1.76364      9.40004        -0.481583     -0.432206     -0.012328
      0.73211     -3.50022      7.71596        -0.004480     -0.003178     -0.013040
      0.79666      5.60255      6.68965         0.011415     -0.013359     -0.000290
      0.77985      1.18626      3.10474        -0.007723     -0.028636     -0.000899
      0.82129     -1.85789      9.84499         0.015233     -0.003280      0.004033
      0.87272      1.46970      6.71453        -0.027195     -0.005230      0.005271
      1.49145     -4.94192      9.82356        -0.003226      0.011846     -0.014465
      1.90000     -1.13313      7.54997        -0.000432     -0.004163     -0.000400
      1.88687     -0.49152      4.86501         0.033581     -0.010211     -0.003289
     -2.08787      1.06053     12.22542         0.000255      0.004076      0.008994
      2.06625     -1.29367     12.13833         0.012368     -0.015719      0.004816
     -1.80254      5.99342      7.18336         0.022635     -0.017340     -0.009582
      3.39467      1.18777      3.41066         0.013885      0.022693     -0.017353
      3.67663      0.89983      6.61068         0.016224      0.008878      0.001079
      4.55144      3.38625      7.00189         0.003723     -0.002761     -0.002909
     -4.64009     -1.79505      8.16293         0.012950     -0.008344     -0.009267
     -1.87602     -0.26221      8.21340         0.017897     -0.007072     -0.006410
     -1.88200     -0.32114     11.38821         0.007085      0.003382     -0.011898
     -0.71111      5.07210      6.39788         0.003873     -0.005158      0.002053
     -0.62269      1.98548      6.50274         0.003711     -0.021653      0.006323
     -0.59823      1.99447      3.37747         0.015865     -0.022374     -0.008609
      0.70793     -1.93956      8.23121         0.018105      0.015094     -0.009947
      0.73071     -1.94262     11.45505         0.010751     -0.003146     -0.016960
      0.89019     -5.00494      8.32228        -0.005644      0.005153     -0.015613
      2.06550      0.27086      3.41913         0.006302     -0.011343     -0.004407
      4.92358      1.86854      6.48025        -0.005566     -0.005995     -0.000697
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.20301518 eV

  ML energy  without entropy=     -319.20301518  ML energy(sigma->0) =     -319.20301518

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.65545520


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




--------------------------------------- Ionic step      126  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.97271   -14.93573   -14.75806     0.64673    -0.98279    -0.00511
  in kB     -29.81558   -29.74194   -29.38815     1.28785    -1.95706    -0.01017
  external pressure =      -29.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283473.42 kB
  total pressure  = 283443.77 kB
  Total+kin. 46163.858  345679.542  458487.907  -78665.965  372793.917 -107458.652
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09641      0.24283      6.52246         0.008729     -0.000836     -0.005457
     -3.45523      2.62319      9.47659         0.393620      0.564757      0.100636
      1.28239     -2.40715      4.74445        -0.106172     -0.062378      0.068571
      0.37709     -2.15087      5.29329         0.014731      0.037288     -0.019923
      1.32503     -2.34297      3.66119         0.002143     -0.016032     -0.007340
      2.15784     -2.72849      5.30348        -0.020308     -0.006304      0.054834
     -5.06536     -1.68403      9.72985         0.015020     -0.019056      0.005444
     -4.27395     -3.34519      7.83272         0.019924     -0.018394     -0.005827
     -3.35405     -0.84696      7.87897        -0.019440     -0.025327     -0.007638
     -1.73022      0.07163      9.81115        -0.021735      0.018244      0.005923
     -1.75977      1.33771      2.46224         0.011840     -0.001898     -0.019896
     -1.71074      1.14632      7.41216        -0.016901      0.009313     -0.024794
     -1.07496      1.89360      4.93060         0.005278     -0.009063     -0.012003
     -0.83378      3.55370      6.96462         0.004481     -0.010629     -0.002629
     -0.75898     -1.35398      7.75707        -0.014600      0.027109      0.005994
     -0.56591     -1.08354     11.95317         0.003158      0.008571     -0.017198
     -4.19066      1.76547      9.40006        -0.463370     -0.416772     -0.010931
      0.73219     -3.50016      7.71573        -0.003804     -0.002718     -0.015826
      0.79667      5.60254      6.68965         0.011538     -0.013584     -0.000386
      0.77985      1.18645      3.10427        -0.007745     -0.026649     -0.005965
      0.82128     -1.85790      9.84500         0.015075     -0.003413      0.004153
      0.87269      1.46987      6.71494        -0.027463     -0.003613      0.009533
      1.49149     -4.94186      9.82355        -0.002776      0.012437     -0.014629
      1.90000     -1.13308      7.54998        -0.000397     -0.003870     -0.000664
      1.88747     -0.48884      4.86534         0.040106      0.017924     -0.000631
     -2.08785      1.06064     12.22528         0.000485      0.005131      0.007394
      2.06626     -1.29365     12.13835         0.012474     -0.015384      0.005010
     -1.80264      5.99332      7.18367         0.021623     -0.018187     -0.006724
      3.39484      1.18805      3.41000         0.015493      0.025854     -0.024967
      3.67673      0.89989      6.61102         0.017352      0.009440      0.004897
      4.55148      3.38629      7.00190         0.004167     -0.002367     -0.002788
     -4.64009     -1.79505      8.16297         0.012908     -0.008481     -0.008901
     -1.87601     -0.26216      8.21341         0.018245     -0.007052     -0.006460
     -1.88201     -0.32116     11.38825         0.007038      0.003009     -0.011584
     -0.71120      5.07219      6.39800         0.002901     -0.004213      0.003335
     -0.62259      1.98546      6.50272         0.004902     -0.021968      0.006053
     -0.59810      1.99442      3.37745         0.017216     -0.022892     -0.008894
      0.70799     -1.93946      8.23122         0.018929      0.016009     -0.009827
      0.73072     -1.94263     11.45506         0.010930     -0.003194     -0.016839
      0.89015     -5.00492      8.32229        -0.006157      0.005085     -0.015544
      2.06550      0.27105      3.41979         0.006440     -0.009548      0.002816
      4.92355      1.86851      6.48029        -0.005879     -0.006348     -0.000329
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.20361269 eV

  ML energy  without entropy=     -319.20361269  ML energy(sigma->0) =     -319.20361269

      MLFF:  cpu time      0.0101: real time      0.0196
     LOOP+:  cpu time      0.0101: real time      0.0196

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.69571177
    curvature along the dimer direction:  -11.5033
    trial alpha (deg):    3.7207


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




--------------------------------------- Ionic step      127  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.00273   -14.97734   -14.76004     0.60559    -0.98584    -0.01274
  in kB     -29.87537   -29.82480   -29.39210     1.20592    -1.96313    -0.02536
  external pressure =      -29.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 282407.02 kB
  total pressure  = 282377.32 kB
  Total+kin. 40787.203  354155.470  452189.294  -72701.078  375819.789  -96108.648
  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)
 -----------------------------------------------------------------------------------
      2.09641      0.24281      6.52245         0.008672     -0.001201     -0.006187
     -3.45516      2.62369      9.47651         0.346289      0.507657      0.096671
      1.28226     -2.40707      4.74463        -0.098486     -0.065250      0.059402
      0.37713     -2.15080      5.29329         0.008548      0.039225     -0.015819
      1.32501     -2.34299      3.66128         0.001705     -0.015215     -0.004413
      2.15781     -2.72847      5.30349        -0.021206     -0.005881      0.055353
     -5.06536     -1.68403      9.72984         0.014999     -0.019212      0.005533
     -4.27395     -3.34519      7.83271         0.019909     -0.018515     -0.005850
     -3.35404     -0.84699      7.87896        -0.019268     -0.025212     -0.007621
     -1.73018      0.07160      9.81114        -0.021716      0.018266      0.005834
     -1.75977      1.33771      2.46224         0.011825     -0.001891     -0.019924
     -1.71072      1.14629      7.41214        -0.016936      0.009571     -0.024733
     -1.07496      1.89360      4.93060         0.005175     -0.009002     -0.011927
     -0.83376      3.55370      6.96461         0.004158     -0.010803     -0.002248
     -0.75897     -1.35399      7.75706        -0.014574      0.026978      0.005898
     -0.56590     -1.08354     11.95318         0.003187      0.008578     -0.017161
     -4.19070      1.76523      9.40011        -0.416421     -0.361125     -0.006006
      0.73218     -3.50017      7.71572        -0.003707     -0.002718     -0.015857
      0.79667      5.60253      6.68965         0.011516     -0.013607     -0.000374
      0.77985      1.18644      3.10429        -0.007989     -0.026427     -0.005941
      0.82128     -1.85790      9.84500         0.015101     -0.003410      0.004082
      0.87270      1.46985      6.71492        -0.027569     -0.003499      0.009495
      1.49149     -4.94186      9.82355        -0.002839      0.012422     -0.014691
      1.90000     -1.13309      7.54996        -0.000356     -0.003900     -0.000477
      1.88745     -0.48896      4.86529         0.040643      0.020070      0.000512
     -2.08785      1.06063     12.22528         0.000511      0.005136      0.007305
      2.06626     -1.29364     12.13835         0.012398     -0.015458      0.004928
     -1.80264      5.99334      7.18364         0.021601     -0.018636     -0.006940
      3.39483      1.18804      3.41000         0.015770      0.025978     -0.024850
      3.67673      0.89988      6.61102         0.017323      0.009452      0.004823
      4.55148      3.38628      7.00190         0.004160     -0.002425     -0.002798
     -4.64009     -1.79506      8.16296         0.013012     -0.008318     -0.008942
     -1.87600     -0.26218      8.21340         0.017998     -0.006935     -0.006272
     -1.88201     -0.32117     11.38825         0.006989      0.002919     -0.011697
     -0.71120      5.07218      6.39800         0.003102     -0.003897      0.003014
     -0.62259      1.98546      6.50272         0.005240     -0.022293      0.005756
     -0.59810      1.99443      3.37745         0.017526     -0.023097     -0.008940
      0.70800     -1.93947      8.23122         0.018957      0.016059     -0.009695
      0.73072     -1.94263     11.45506         0.010986     -0.003153     -0.016785
      0.89015     -5.00493      8.32229        -0.006288      0.005042     -0.015515
      2.06551      0.27104      3.41978         0.006001     -0.009913      0.003394
      4.92355      1.86851      6.48028        -0.005948     -0.006358     -0.000333
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.20402281 eV

  ML energy  without entropy=     -319.20402281  ML energy(sigma->0) =     -319.20402281

      MLFF:  cpu time      0.0113: real time      0.0123
     LOOP+:  cpu time      0.0113: real time      0.0123

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.62207470
    dimer rotated by (deg.):    0.6733
    curvature along the dimer direction:  -11.5210


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




--------------------------------------- Ionic step      128  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.30350   -15.39700   -14.75167     0.22319    -1.00091    -0.06658
  in kB     -30.47431   -30.66050   -29.37543     0.44444    -1.99314    -0.13258
  external pressure =      -30.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283265.52 kB
  total pressure  = 283235.35 kB
  Total+kin. 45111.855  347092.545  457501.651  -77559.856  373387.380 -105386.717
  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)
 -----------------------------------------------------------------------------------
      2.09647      0.24281      6.52307         0.008364      0.000552     -0.000741
     -3.45406      2.62343      9.47633        -0.138741     -0.087368      0.040145
      1.28473     -2.39867      4.74568        -0.045466      0.012987      0.049260
      0.37730     -2.15048      5.29329        -0.002602      0.043899     -0.007360
      1.32501     -2.34295      3.66156         0.002117     -0.011169      0.008279
      2.15791     -2.72796      5.30382        -0.023698      0.006410      0.053034
     -5.06528     -1.68419      9.72983         0.014594     -0.020936      0.002869
     -4.27382     -3.34533      7.83268         0.020028     -0.018350     -0.005759
     -3.35407     -0.84731      7.87882        -0.007022     -0.022498     -0.009182
     -1.73018      0.07153      9.81116        -0.018180      0.016354      0.000945
     -1.75973      1.33765      2.46212         0.011336     -0.002680     -0.020161
     -1.71066      1.14617      7.41188        -0.016101      0.003385     -0.023224
     -1.07493      1.89355      4.93054         0.005558     -0.009323     -0.009413
     -0.83362      3.55365      6.96457         0.003497     -0.011405     -0.000494
     -0.75901     -1.35385      7.75706        -0.005725      0.021152      0.004879
     -0.56590     -1.08351     11.95310         0.005465      0.007642     -0.017511
     -4.19489      1.76133      9.39997         0.033565      0.175900      0.042906
      0.73209     -3.50023      7.71589        -0.004180      0.003602     -0.014046
      0.79672      5.60248      6.68965         0.012503     -0.012479     -0.000043
      0.77981      1.18610      3.10474        -0.004270     -0.030507     -0.001529
      0.82137     -1.85791      9.84501         0.015008     -0.002730     -0.002123
      0.87258      1.46967      6.71456        -0.019234     -0.009402      0.006521
      1.49143     -4.94185      9.82348        -0.004069      0.011783     -0.013072
      1.90000     -1.13316      7.54996         0.002742     -0.001551     -0.002240
      1.88705     -0.49161      4.86499         0.034771     -0.002374     -0.001841
     -2.08787      1.06055     12.22547         0.002860      0.001946      0.007313
      2.06632     -1.29376     12.13836         0.009300     -0.016172      0.002671
     -1.80242      5.99333      7.18331         0.018819     -0.014562     -0.005234
      3.39475      1.18788      3.41058         0.006251      0.018591     -0.017546
      3.67672      0.89987      6.61069         0.010141      0.005013      0.001852
      4.55146      3.38623      7.00187         0.003322     -0.002097     -0.003089
     -4.64002     -1.79509      8.16288         0.010555     -0.011666     -0.005462
     -1.87592     -0.26225      8.21337         0.005495     -0.002152     -0.005348
     -1.88196     -0.32112     11.38815         0.003383      0.003094     -0.008631
     -0.71109      5.07207      6.39789         0.008490     -0.007258     -0.001818
     -0.62268      1.98537      6.50277        -0.000417     -0.016223     -0.000089
     -0.59814      1.99436      3.37742         0.012471     -0.018802     -0.008223
      0.70802     -1.93948      8.23115         0.012327      0.011288     -0.005254
      0.73077     -1.94264     11.45496         0.010574     -0.003034     -0.011678
      0.89016     -5.00491      8.32220        -0.003562      0.004349     -0.012792
      2.06553      0.27080      3.41910         0.009281     -0.011103     -0.003675
      4.92355      1.86851      6.48025         0.000453     -0.002104     -0.003097
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.20492126 eV

  ML energy  without entropy=     -319.20492126  ML energy(sigma->0) =     -319.20492126

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.18414246


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




--------------------------------------- Ionic step      129  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.25089   -15.32258   -14.74975     0.29080    -0.99428    -0.05620
  in kB     -30.36953   -30.51229   -29.37161     0.57907    -1.97994    -0.11191
  external pressure =      -30.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283265.52 kB
  total pressure  = 283235.44 kB
  Total+kin. 45111.960  347092.693  457501.655  -77559.721  373387.394 -105386.696
  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)
 -----------------------------------------------------------------------------------
      2.09647      0.24281      6.52306         0.008447      0.000373     -0.000375
     -3.45437      2.62301      9.47625        -0.059835      0.005274      0.048267
      1.28478     -2.39871      4.74562        -0.049575      0.015699      0.053084
      0.37728     -2.15052      5.29331         0.000114      0.042947     -0.009117
      1.32500     -2.34294      3.66156         0.002137     -0.011671      0.006254
      2.15792     -2.72796      5.30378        -0.022754      0.005332      0.053392
     -5.06529     -1.68417      9.72983         0.014644     -0.020734      0.003211
     -4.27383     -3.34532      7.83268         0.020061     -0.018434     -0.005763
     -3.35405     -0.84729      7.87883        -0.008825     -0.023201     -0.009086
     -1.73016      0.07151      9.81116        -0.018591      0.016411      0.001694
     -1.75974      1.33766      2.46214         0.011383     -0.002635     -0.020143
     -1.71065      1.14617      7.41191        -0.016028      0.004073     -0.023657
     -1.07493      1.89356      4.93055         0.005526     -0.009270     -0.009801
     -0.83362      3.55366      6.96457         0.003828     -0.011267     -0.000856
     -0.75900     -1.35387      7.75706        -0.007051      0.022109      0.005030
     -0.56590     -1.08351     11.95311         0.005085      0.007768     -0.017457
     -4.19449      1.76168      9.39998        -0.044459      0.083840      0.034516
      0.73209     -3.50023      7.71590        -0.004228      0.002561     -0.013878
      0.79671      5.60249      6.68965         0.012337     -0.012617     -0.000079
      0.77982      1.18613      3.10474        -0.004801     -0.030219     -0.001432
      0.82136     -1.85790      9.84500         0.015043     -0.002815     -0.001176
      0.87260      1.46967      6.71455        -0.020458     -0.008761      0.006329
      1.49143     -4.94186      9.82349        -0.003940      0.011793     -0.013286
      1.90000     -1.13315      7.54997         0.002255     -0.001950     -0.001954
      1.88702     -0.49159      4.86499         0.034593     -0.003566     -0.002062
     -2.08787      1.06055     12.22546         0.002461      0.002269      0.007578
      2.06631     -1.29374     12.13836         0.009770     -0.016104      0.002999
     -1.80244      5.99334      7.18332         0.019406     -0.014987     -0.005904
      3.39474      1.18787      3.41059         0.007423      0.019221     -0.017513
      3.67671      0.89987      6.61069         0.011076      0.005607      0.001733
      4.55146      3.38624      7.00188         0.003383     -0.002200     -0.003061
     -4.64003     -1.79509      8.16289         0.010922     -0.011165     -0.006050
     -1.87594     -0.26224      8.21337         0.007407     -0.002913     -0.005514
     -1.88197     -0.32112     11.38816         0.003960      0.003129     -0.009125
     -0.71109      5.07207      6.39789         0.007779     -0.006942     -0.001219
     -0.62268      1.98538      6.50277         0.000223     -0.017058      0.000891
     -0.59816      1.99437      3.37743         0.012992     -0.019352     -0.008282
      0.70801     -1.93949      8.23116         0.013216      0.011875     -0.005974
      0.73076     -1.94264     11.45497         0.010601     -0.003052     -0.012490
      0.89016     -5.00491      8.32221        -0.003880      0.004472     -0.013213
      2.06553      0.27081      3.41911         0.008821     -0.011142     -0.003783
      4.92356      1.86851      6.48025        -0.000473     -0.002703     -0.002729
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.20498797 eV

  ML energy  without entropy=     -319.20498797  ML energy(sigma->0) =     -319.20498797

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10098061


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




--------------------------------------- Ionic step      130  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.27016   -15.35848   -14.76706     0.26227    -1.02086    -0.06441
  in kB     -30.40790   -30.58377   -29.40606     0.52226    -2.03286    -0.12825
  external pressure =      -30.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283265.52 kB
  total pressure  = 283235.39 kB
  Total+kin. 45111.922  347092.622  457501.621  -77559.778  373387.341 -105386.712
  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)
 -----------------------------------------------------------------------------------
      2.09645      0.24282      6.52247         0.008270      0.000096     -0.007600
     -3.45350      2.62562      9.47699        -0.056587      0.035309      0.053892
      1.28207     -2.40693      4.74483        -0.082481     -0.078587      0.045861
      0.37717     -2.15069      5.29321        -0.001432      0.042942     -0.009457
      1.32503     -2.34303      3.66119         0.001936     -0.013179      0.004135
      2.15776     -2.72848      5.30373        -0.025469     -0.000261      0.053055
     -5.06529     -1.68412      9.72987         0.014735     -0.020219      0.003581
     -4.27386     -3.34527      7.83269         0.019739     -0.017953     -0.005804
     -3.35413     -0.84709      7.87893        -0.009484     -0.021443     -0.008174
     -1.73030      0.07170      9.81118        -0.019499      0.017921      0.001784
     -1.75972      1.33770      2.46215         0.011575     -0.002145     -0.019999
     -1.71080      1.14635      7.41204        -0.017351      0.005551     -0.022404
     -1.07494      1.89356      4.93054         0.005434     -0.009344     -0.009854
     -0.83375      3.55366      6.96461         0.002642     -0.011406     -0.000603
     -0.75904     -1.35386      7.75710        -0.007297      0.021819      0.005149
     -0.56589     -1.08350     11.95310         0.005254      0.007872     -0.017487
     -4.19285      1.76346      9.40001        -0.017987      0.110122      0.037270
      0.73217     -3.50017      7.71567        -0.003531      0.003035     -0.016641
      0.79672      5.60248      6.68965         0.012454     -0.012847     -0.000174
      0.77981      1.18632      3.10427        -0.004863     -0.028198     -0.006497
      0.82135     -1.85791      9.84502         0.014889     -0.002947     -0.001071
      0.87257      1.46984      6.71495        -0.020745     -0.007123      0.010585
      1.49147     -4.94181      9.82349        -0.003501      0.012382     -0.013463
      1.89999     -1.13310      7.54997         0.002292     -0.001676     -0.002197
      1.88761     -0.48893      4.86531         0.041239      0.024982      0.000777
     -2.08785      1.06065     12.22532         0.002694      0.003320      0.005970
      2.06631     -1.29372     12.13837         0.009863     -0.015782      0.003180
     -1.80254      5.99325      7.18361         0.018374     -0.015945     -0.003056
      3.39490      1.18815      3.40992         0.009083      0.022411     -0.025119
      3.67681      0.89993      6.61102         0.012200      0.006171      0.005542
      4.55149      3.38627      7.00189         0.003826     -0.001815     -0.002942
     -4.64003     -1.79509      8.16292         0.010899     -0.011276     -0.005695
     -1.87593     -0.26220      8.21338         0.007726     -0.002888     -0.005541
     -1.88198     -0.32115     11.38819         0.003897      0.002752     -0.008842
     -0.71118      5.07216      6.39801         0.006855     -0.005942     -0.000008
     -0.62258      1.98536      6.50275         0.001457     -0.017435      0.000578
     -0.59803      1.99432      3.37741         0.014397     -0.019907     -0.008576
      0.70807     -1.93940      8.23117         0.014041      0.012791     -0.005829
      0.73077     -1.94264     11.45498         0.010790     -0.003093     -0.012359
      0.89013     -5.00490      8.32222        -0.004414      0.004398     -0.013157
      2.06553      0.27100      3.41977         0.008876     -0.009407      0.003553
      4.92353      1.86848      6.48028        -0.000797     -0.003057     -0.002362
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.20561975 eV

  ML energy  without entropy=     -319.20561975  ML energy(sigma->0) =     -319.20561975

      MLFF:  cpu time      0.0118: real time      0.0121
     LOOP+:  cpu time      0.0118: real time      0.0121

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.12280998
    curvature along the dimer direction:  -11.5764
    trial alpha (deg):    3.2896


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




--------------------------------------- Ionic step      131  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.23643   -15.31414   -14.76716     0.30089    -1.01749    -0.06126
  in kB     -30.34074   -30.49549   -29.40628     0.59916    -2.02615    -0.12198
  external pressure =      -30.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284900.32 kB
  total pressure  = 284870.24 kB
  Total+kin. 45086.155  352324.371  457200.205  -71571.503  376764.256  -93105.659
  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)
 -----------------------------------------------------------------------------------
      2.09645      0.24281      6.52246         0.008290     -0.000005     -0.007757
     -3.45380      2.62561      9.47687        -0.011072      0.087451      0.059560
      1.28201     -2.40688      4.74491        -0.080700     -0.077955      0.043600
      0.37716     -2.15060      5.29324        -0.002923      0.043182     -0.008501
      1.32501     -2.34305      3.66128         0.001683     -0.012945      0.004032
      2.15772     -2.72847      5.30374        -0.025659     -0.000871      0.053472
     -5.06529     -1.68412      9.72986         0.014741     -0.020089      0.003440
     -4.27386     -3.34527      7.83268         0.019717     -0.017957     -0.005793
     -3.35412     -0.84711      7.87892        -0.009638     -0.021145     -0.007999
     -1.73027      0.07167      9.81117        -0.019864      0.018061      0.001732
     -1.75972      1.33770      2.46215         0.011593     -0.002143     -0.019981
     -1.71078      1.14632      7.41203        -0.017646      0.005641     -0.022169
     -1.07494      1.89356      4.93054         0.005427     -0.009315     -0.010013
     -0.83374      3.55365      6.96460         0.002778     -0.011378     -0.000749
     -0.75903     -1.35387      7.75708        -0.007388      0.021859      0.005146
     -0.56589     -1.08350     11.95310         0.005266      0.007813     -0.017453
     -4.19253      1.76370      9.40012        -0.062982      0.057140      0.032150
      0.73216     -3.50018      7.71567        -0.003548      0.002815     -0.016539
      0.79672      5.60247      6.68965         0.012442     -0.012841     -0.000222
      0.77981      1.18631      3.10429        -0.004929     -0.028164     -0.006460
      0.82135     -1.85791      9.84501         0.014925     -0.002946     -0.000995
      0.87257      1.46983      6.71494        -0.020638     -0.007183      0.010458
      1.49147     -4.94181      9.82348        -0.003533      0.012358     -0.013400
      1.90000     -1.13311      7.54996         0.002318     -0.001614     -0.002116
      1.88760     -0.48903      4.86527         0.041446      0.025582      0.001486
     -2.08785      1.06065     12.22532         0.002535      0.003257      0.005736
      2.06631     -1.29372     12.13837         0.009966     -0.015708      0.003239
     -1.80253      5.99326      7.18359         0.018436     -0.015958     -0.003239
      3.39489      1.18814      3.40993         0.009019      0.022281     -0.024996
      3.67680      0.89992      6.61102         0.012153      0.006154      0.005446
      4.55149      3.38627      7.00189         0.003837     -0.001803     -0.002946
     -4.64003     -1.79509      8.16292         0.010901     -0.011491     -0.005803
     -1.87592     -0.26222      8.21337         0.007930     -0.002702     -0.005498
     -1.88198     -0.32115     11.38819         0.004053      0.002818     -0.008793
     -0.71118      5.07216      6.39800         0.006760     -0.006173      0.000291
     -0.62257      1.98536      6.50275         0.001450     -0.017475      0.000684
     -0.59803      1.99432      3.37741         0.014478     -0.020101     -0.008539
      0.70808     -1.93941      8.23117         0.014074      0.012564     -0.006046
      0.73077     -1.94264     11.45498         0.010712     -0.003122     -0.012439
      0.89012     -5.00491      8.32222        -0.004328      0.004630     -0.013176
      2.06553      0.27098      3.41975         0.008800     -0.009410      0.003560
      4.92353      1.86848      6.48028        -0.000879     -0.003112     -0.002406
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.20563871 eV

  ML energy  without entropy=     -319.20563871  ML energy(sigma->0) =     -319.20563871

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

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.12037619
    alpha smaller than MINROT, no rotation 


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




--------------------------------------- Ionic step      132  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.15880   -15.32442   -14.77708     0.29222    -1.00066    -0.12370
  in kB     -30.18615   -30.51595   -29.42602     0.58191    -1.99264    -0.24633
  external pressure =      -30.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283265.52 kB
  total pressure  = 283235.48 kB
  Total+kin. 45112.143  347092.690  457501.601  -77559.719  373387.381 -105386.830
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09668      0.24282      6.52307         0.006634      0.006551     -0.001464
     -3.45535      2.62372      9.47751        -0.059906      0.009059      0.050926
      1.28358     -2.39806      4.74702         0.030447     -0.006593     -0.016273
      0.37731     -2.14943      5.29307        -0.049463      0.056057      0.021637
      1.32506     -2.34324      3.66172        -0.001897     -0.012048      0.046609
      2.15736     -2.72782      5.30513        -0.043241      0.013083      0.044777
     -5.06492     -1.68470      9.72991         0.013562     -0.019827     -0.006815
     -4.27332     -3.34579      7.83254         0.018759     -0.014019     -0.005098
     -3.35428     -0.84788      7.87860         0.020636     -0.005363     -0.007759
     -1.73063      0.07192      9.81120        -0.017945      0.017274     -0.012959
     -1.75945      1.33759      2.46163         0.010921     -0.003772     -0.019278
     -1.71105      1.14627      7.41130        -0.022936     -0.011613     -0.011112
     -1.07479      1.89333      4.93030         0.007241     -0.010484     -0.006612
     -0.83352      3.55337      6.96455         0.004485     -0.010029     -0.001794
     -0.75919     -1.35330      7.75719         0.018834      0.004682      0.003731
     -0.56578     -1.08332     11.95267         0.013474      0.003515     -0.018335
     -4.19621      1.76310      9.40080        -0.046362      0.078547      0.032978
      0.73198     -3.50017      7.71556        -0.004897      0.016633     -0.013395
      0.79703      5.60217      6.68965         0.013715     -0.010277     -0.000269
      0.77970      1.18536      3.10472         0.004305     -0.035649     -0.002942
      0.82174     -1.85798      9.84498         0.014775     -0.001316     -0.015174
      0.87208      1.46945      6.71470         0.005971     -0.023212      0.008117
      1.49133     -4.94157      9.82316        -0.006196      0.011302     -0.006072
      1.90005     -1.13321      7.54992         0.011558      0.007140     -0.008028
      1.88788     -0.49177      4.86493         0.032095     -0.001301      0.003108
     -2.08781      1.06061     12.22566         0.007004     -0.005565     -0.000703
      2.06656     -1.29415     12.13843         0.004090     -0.014617     -0.000794
     -1.80194      5.99296      7.18315         0.010824     -0.004111      0.004581
      3.39493      1.18835      3.41017        -0.017145      0.004545     -0.017236
      3.67699      0.90001      6.61072        -0.004918     -0.004702      0.003267
      4.55154      3.38618      7.00180         0.002523      0.000442     -0.003601
     -4.63975     -1.79536      8.16273         0.003057     -0.027745      0.003181
     -1.87574     -0.26232      8.21323        -0.022525      0.014379     -0.003251
     -1.88186     -0.32104     11.38793        -0.002851      0.004954      0.001828
     -0.71090      5.07190      6.39786         0.017650     -0.019895     -0.002291
     -0.62267      1.98495      6.50280        -0.015590      0.001534     -0.012084
     -0.59783      1.99388      3.37722         0.003031     -0.011028     -0.005913
      0.70835     -1.93919      8.23100        -0.005078     -0.003926      0.000318
      0.73103     -1.94271     11.45465         0.006108     -0.002854      0.000712
      0.89006     -5.00480      8.32187         0.004516      0.009065     -0.006755
      2.06575      0.27052      3.41899         0.019728     -0.006182     -0.008777
      4.92354      1.86844      6.48018         0.015010      0.007366     -0.010987
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.20580811 eV

  ML energy  without entropy=     -319.20580811  ML energy(sigma->0) =     -319.20580811

      MLFF:  cpu time      0.0119: real time      0.0122
     LOOP+:  cpu time      0.0119: real time      0.0122

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.09698794


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




--------------------------------------- Ionic step      133  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.96972   -15.32778   -14.83193     0.29436    -1.01350    -0.26075
  in kB     -29.80962   -30.52264   -29.53525     0.58616    -2.01822    -0.51923
  external pressure =      -29.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283265.52 kB
  total pressure  = 283235.56 kB
  Total+kin. 45112.520  347092.683  457501.492  -77559.714  373387.355 -105387.103
  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)
 -----------------------------------------------------------------------------------
      2.09712      0.24284      6.52309         0.002969      0.019055     -0.003705
     -3.45735      2.62516      9.48007        -0.060263      0.016538      0.056329
      1.28113     -2.39673      4.74985         0.194401     -0.052837     -0.157246
      0.37736     -2.14722      5.29258        -0.151532      0.083329      0.084700
      1.32517     -2.34384      3.66203        -0.010321     -0.012566      0.127901
      2.15621     -2.72753      5.30788        -0.084674      0.028797      0.027438
     -5.06417     -1.68576      9.73008         0.011368     -0.017981     -0.027167
     -4.27229     -3.34674      7.83224         0.016120     -0.005097     -0.003748
     -3.35476     -0.84910      7.87813         0.080431      0.030869     -0.005157
     -1.73158      0.07276      9.81130        -0.016612      0.019001     -0.042717
     -1.75887      1.33745      2.46059         0.009983     -0.006071     -0.017522
     -1.71187      1.14648      7.41007        -0.036947     -0.043443      0.014331
     -1.07451      1.89285      4.92979         0.010720     -0.012958     -0.000159
     -0.83331      3.55280      6.96450         0.005814     -0.007520     -0.003690
     -0.75957     -1.35215      7.75745         0.071518     -0.030859      0.000976
     -0.56552     -1.08292     11.95177         0.030489     -0.005113     -0.020113
     -4.19971      1.76599      9.40245        -0.050068      0.068128      0.029886
      0.73176     -3.50006      7.71486        -0.006241      0.045188     -0.012411
      0.79766      5.60152      6.68965         0.016515     -0.005516     -0.000665
      0.77944      1.18380      3.10468         0.022827     -0.046706     -0.006006
      0.82252     -1.85812      9.84493         0.014234      0.001738     -0.043647
      0.87101      1.46900      6.71500         0.059789     -0.052579      0.011790
      1.49113     -4.94096      9.82247        -0.010770      0.010302      0.008561
      1.90016     -1.13331      7.54982         0.030533      0.025668     -0.020410
      1.88962     -0.49212      4.86480         0.027016      0.003328      0.013592
     -2.08769      1.06072     12.22606         0.016241     -0.021464     -0.017507
      2.06707     -1.29498     12.13859        -0.007469     -0.011604     -0.008503
     -1.80093      5.99219      7.18282        -0.006656      0.018018      0.025887
      3.39532      1.18933      3.40931        -0.067038     -0.025272     -0.016663
      3.67757      0.90030      6.61079        -0.037442     -0.025681      0.006400
      4.55171      3.38606      7.00164         0.000778      0.005803     -0.004705
     -4.63918     -1.79593      8.16241        -0.013042     -0.061477      0.021952
     -1.87533     -0.26249      8.21294        -0.083385      0.049712      0.001465
     -1.88165     -0.32088     11.38745        -0.016681      0.008634      0.024077
     -0.71050      5.07154      6.39780         0.037738     -0.046215     -0.004496
     -0.62266      1.98406      6.50286        -0.047823      0.039350     -0.038459
     -0.59716      1.99288      3.37680        -0.017224      0.005895     -0.001111
      0.70904     -1.93858      8.23069        -0.042233     -0.036081      0.013218
      0.73157     -1.94287     11.45400        -0.002985     -0.002464      0.027569
      0.88986     -5.00457      8.32119         0.021631      0.018419      0.006347
      2.06619      0.26994      3.41876         0.041783      0.003868     -0.018878
      4.92350      1.86829      6.48004         0.046506      0.027864     -0.027734
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.20647310 eV

  ML energy  without entropy=     -319.20647310  ML energy(sigma->0) =     -319.20647310

      MLFF:  cpu time      0.0102: real time      0.0156
     LOOP+:  cpu time      0.0102: real time      0.0156

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.25555739


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




--------------------------------------- Ionic step      134  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.98965   -15.36288   -14.84891     0.26491    -1.03919    -0.26842
  in kB     -29.84932   -30.59254   -29.56905     0.52753    -2.06938    -0.53451
  external pressure =      -30.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283265.52 kB
  total pressure  = 283235.52 kB
  Total+kin. 45112.480  347092.613  457501.458  -77559.773  373387.304 -105387.119
  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)
 -----------------------------------------------------------------------------------
      2.09710      0.24285      6.52250         0.002809      0.018715     -0.010961
     -3.45649      2.62777      9.48081        -0.057238      0.047102      0.062129
      1.27842     -2.40495      4.74905         0.160512     -0.146867     -0.163426
      0.37724     -2.14740      5.29248        -0.152250      0.084334      0.084151
      1.32520     -2.34393      3.66166        -0.010670     -0.014887      0.125262
      2.15604     -2.72805      5.30784        -0.087212      0.022783      0.027080
     -5.06417     -1.68571      9.73012         0.011463     -0.017457     -0.026786
     -4.27232     -3.34669      7.83225         0.015802     -0.004610     -0.003790
     -3.35484     -0.84890      7.87822         0.079759      0.032594     -0.004251
     -1.73173      0.07294      9.81132        -0.017511      0.020511     -0.042616
     -1.75885      1.33750      2.46060         0.010180     -0.005580     -0.017378
     -1.71202      1.14666      7.41020        -0.038238     -0.041961      0.015563
     -1.07451      1.89285      4.92978         0.010632     -0.013035     -0.000212
     -0.83344      3.55279      6.96453         0.004627     -0.007646     -0.003439
     -0.75961     -1.35214      7.75748         0.071266     -0.031148      0.001092
     -0.56551     -1.08290     11.95176         0.030656     -0.005007     -0.020143
     -4.19807      1.76778      9.40248        -0.023587      0.094052      0.032614
      0.73184     -3.50000      7.71463        -0.005549      0.045640     -0.015187
      0.79766      5.60151      6.68964         0.016634     -0.005744     -0.000761
      0.77944      1.18399      3.10421         0.022790     -0.044709     -0.011085
      0.82250     -1.85813      9.84494         0.014078      0.001603     -0.043546
      0.87098      1.46917      6.71540         0.059514     -0.050955      0.016032
      1.49117     -4.94091      9.82246        -0.010329      0.010892      0.008366
      1.90016     -1.13326      7.54983         0.030567      0.025916     -0.020665
      1.89021     -0.48946      4.86512         0.033921      0.031713      0.016133
     -2.08767      1.06083     12.22592         0.016472     -0.020402     -0.019096
      2.06707     -1.29495     12.13861        -0.007376     -0.011281     -0.008321
     -1.80103      5.99210      7.18312        -0.007685      0.017071      0.028695
      3.39548      1.18961      3.40864        -0.065396     -0.022044     -0.024306
      3.67767      0.90036      6.61112        -0.036318     -0.025117      0.010232
      4.55175      3.38610      7.00166         0.001223      0.006194     -0.004586
     -4.63919     -1.79594      8.16244        -0.013054     -0.061585      0.022297
     -1.87532     -0.26244      8.21295        -0.083070      0.049737      0.001437
     -1.88166     -0.32090     11.38748        -0.016736      0.008254      0.024345
     -0.71059      5.07163      6.39792         0.036818     -0.045219     -0.003292
     -0.62255      1.98404      6.50284        -0.046642      0.038954     -0.038782
     -0.59703      1.99283      3.37677        -0.015856      0.005356     -0.001392
      0.70910     -1.93848      8.23070        -0.041397     -0.035135      0.013364
      0.73159     -1.94287     11.45401        -0.002794     -0.002509      0.027700
      0.88982     -5.00456      8.32120         0.021154      0.018348      0.006409
      2.06620      0.27013      3.41942         0.041839      0.005614     -0.011515
      4.92347      1.86827      6.48008         0.046188      0.027513     -0.027366
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.20708706 eV

  ML energy  without entropy=     -319.20708706  ML energy(sigma->0) =     -319.20708706

      MLFF:  cpu time      0.0116: real time      0.0123
     LOOP+:  cpu time      0.0116: real time      0.0123

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.27210624
    curvature along the dimer direction:  -11.5792
    trial alpha (deg):    3.4118


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




--------------------------------------- Ionic step      135  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.95562   -15.32044   -14.85026     0.30214    -1.03582    -0.26689
  in kB     -29.78156   -30.50803   -29.57175     0.60165    -2.06266    -0.53147
  external pressure =      -29.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284867.39 kB
  total pressure  = 284837.43 kB
  Total+kin. 43801.521  354664.712  456046.070  -68995.840  377463.387  -89839.458
  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)
 -----------------------------------------------------------------------------------
      2.09710      0.24283      6.52249         0.002820      0.018633     -0.011234
     -3.45679      2.62778      9.48069        -0.013384      0.097170      0.067924
      1.27831     -2.40489      4.74918         0.165989     -0.147304     -0.169473
      0.37727     -2.14727      5.29251        -0.156191      0.085156      0.086632
      1.32517     -2.34399      3.66173        -0.011150     -0.014531      0.127309
      2.15602     -2.72805      5.30785        -0.088226      0.022522      0.027279
     -5.06416     -1.68572      9.73011         0.011474     -0.017340     -0.027003
     -4.27232     -3.34669      7.83224         0.015774     -0.004637     -0.003780
     -3.35483     -0.84893      7.87821         0.079687      0.032950     -0.004079
     -1.73169      0.07291      9.81131        -0.017874      0.020656     -0.042730
     -1.75885      1.33750      2.46060         0.010174     -0.005581     -0.017370
     -1.71200      1.14663      7.41019        -0.038592     -0.041919      0.015859
     -1.07451      1.89285      4.92978         0.010601     -0.013013     -0.000377
     -0.83342      3.55279      6.96452         0.004741     -0.007686     -0.003570
     -0.75960     -1.35216      7.75747         0.071206     -0.031113      0.001095
     -0.56551     -1.08290     11.95177         0.030690     -0.005075     -0.020112
     -4.19775      1.76800      9.40258        -0.067057      0.043098      0.027540
      0.73183     -3.50001      7.71463        -0.005560      0.045518     -0.015068
      0.79766      5.60150      6.68964         0.016647     -0.005733     -0.000809
      0.77944      1.18398      3.10422         0.022581     -0.044584     -0.011022
      0.82250     -1.85813      9.84494         0.014119      0.001612     -0.043476
      0.87098      1.46915      6.71538         0.059589     -0.051040      0.015879
      1.49117     -4.94091      9.82246        -0.010345      0.010873      0.008508
      1.90016     -1.13328      7.54981         0.030630      0.026019     -0.020603
      1.89021     -0.48957      4.86507         0.034065      0.032351      0.017366
     -2.08767      1.06082     12.22592         0.016367     -0.020521     -0.019380
      2.06707     -1.29495     12.13861        -0.007278     -0.011211     -0.008271
     -1.80102      5.99211      7.18309        -0.007622      0.017035      0.028517
      3.39547      1.18961      3.40864        -0.065380     -0.022137     -0.024160
      3.67767      0.90036      6.61112        -0.036370     -0.025137      0.010134
      4.55175      3.38610      7.00165         0.001237      0.006185     -0.004596
     -4.63918     -1.79594      8.16244        -0.013102     -0.061801      0.022247
     -1.87531     -0.26246      8.21295        -0.082903      0.049939      0.001488
     -1.88166     -0.32091     11.38748        -0.016624      0.008331      0.024439
     -0.71059      5.07163      6.39791         0.036716     -0.045382     -0.002982
     -0.62255      1.98403      6.50284        -0.046517      0.038970     -0.038674
     -0.59704      1.99283      3.37677        -0.015639      0.005118     -0.001397
      0.70910     -1.93849      8.23070        -0.041431     -0.035462      0.013172
      0.73159     -1.94287     11.45401        -0.002875     -0.002513      0.027636
      0.88982     -5.00457      8.32120         0.021085      0.018540      0.006357
      2.06620      0.27011      3.41940         0.041833      0.005588     -0.011784
      4.92348      1.86826      6.48008         0.046095      0.027457     -0.027429
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.20706429 eV

  ML energy  without entropy=     -319.20706429  ML energy(sigma->0) =     -319.20706429

      MLFF:  cpu time      0.0114: real time      0.0123
     LOOP+:  cpu time      0.0114: real time      0.0123

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.27923486
    dimer rotated by (deg.):    0.6280
    curvature along the dimer direction:  -11.5944


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




--------------------------------------- Ionic step      136  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.89238   -15.32257   -14.85069     0.30035    -1.01763    -0.31354
  in kB     -29.65562   -30.51228   -29.57260     0.59810    -2.02644    -0.62436
  external pressure =      -29.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283553.82 kB
  total pressure  = 283523.90 kB
  Total+kin. 44747.612  348632.387  457191.707  -76020.916  374305.502 -102689.647
  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)
 -----------------------------------------------------------------------------------
      2.09733      0.24286      6.52310         0.001104      0.023738     -0.004711
     -3.45839      2.62588      9.48137        -0.056975      0.023358      0.058676
      1.28011     -2.39612      4.75109         0.257718     -0.070595     -0.211254
      0.37725     -2.14607      5.29242        -0.190772      0.093666      0.108721
      1.32521     -2.34415      3.66230        -0.013447     -0.012579      0.158943
      2.15557     -2.72737      5.30926        -0.100605      0.034826      0.020623
     -5.06379     -1.68630      9.73013         0.010329     -0.017245     -0.035260
     -4.27177     -3.34721      7.83209         0.014932     -0.001438     -0.003166
     -3.35492     -0.84967      7.87789         0.103549      0.045157     -0.004004
     -1.73207      0.07318      9.81131        -0.016112      0.019673     -0.054229
     -1.75857      1.33738      2.46007         0.009700     -0.007006     -0.016528
     -1.71230      1.14654      7.40948        -0.042433     -0.055851      0.024462
     -1.07436      1.89261      4.92954         0.011940     -0.013877      0.002315
     -0.83320      3.55251      6.96447         0.006362     -0.006382     -0.004428
     -0.75969     -1.35162      7.75757         0.092732     -0.045203     -0.000056
     -0.56537     -1.08272     11.95132         0.037268     -0.008461     -0.020851
     -4.20147      1.76747      9.40329        -0.054881      0.059879      0.028285
      0.73164     -3.49996      7.71451        -0.006565      0.055462     -0.011911
      0.79798      5.60119      6.68964         0.017415     -0.003656     -0.000841
      0.77934      1.18299      3.10465         0.029448     -0.050498     -0.007292
      0.82291     -1.85819      9.84487         0.014026      0.002880     -0.053924
      0.87054      1.46873      6.71516         0.080595     -0.063890      0.013040
      1.49102     -4.94066      9.82214        -0.012551      0.009818      0.014515
      1.90024     -1.13334      7.54975         0.037884      0.032618     -0.024984
      1.89050     -0.49230      4.86475         0.024835      0.005319      0.017350
     -2.08762      1.06076     12.22624         0.019881     -0.027657     -0.024299
      2.06731     -1.29540     12.13866        -0.011846     -0.010239     -0.011435
     -1.80044      5.99183      7.18268        -0.013443      0.026429      0.033926
      3.39545      1.18979      3.40887        -0.086030     -0.036812     -0.016420
      3.67782      0.90043      6.61083        -0.049103     -0.033167      0.007546
      4.55180      3.38601      7.00156         0.000097      0.007944     -0.005121
     -4.63892     -1.79626      8.16227        -0.018905     -0.074681      0.029056
     -1.87520     -0.26252      8.21280        -0.107332      0.063509      0.003526
     -1.88156     -0.32079     11.38723        -0.021784      0.009703      0.032472
     -0.71027      5.07132      6.39776         0.045663     -0.056366     -0.005008
     -0.62269      1.98366      6.50286        -0.059775      0.053899     -0.048859
     -0.59685      1.99240      3.37659        -0.024963      0.012529      0.000634
      0.70934     -1.93831      8.23054        -0.056961     -0.048147      0.017639
      0.73184     -1.94295     11.45370        -0.007099     -0.002163      0.037854
      0.88978     -5.00444      8.32086         0.027888      0.022644      0.011598
      2.06645      0.26965      3.41863         0.050248      0.007374     -0.022144
      4.92353      1.86825      6.47995         0.057970      0.035489     -0.034457
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.20657422 eV

  ML energy  without entropy=     -319.20657422  ML energy(sigma->0) =     -319.20657422

      MLFF:  cpu time      0.0104: real time      0.0184
     LOOP+:  cpu time      0.0104: real time      0.0184

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.34063235


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




--------------------------------------- Ionic step      137  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.89249   -15.32258   -14.85066     0.30034    -1.01763    -0.31346
  in kB     -29.65584   -30.51229   -29.57255     0.59808    -2.02643    -0.62421
  external pressure =      -29.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283553.82 kB
  total pressure  = 283523.90 kB
  Total+kin. 44747.612  348632.387  457191.707  -76020.916  374305.502 -102689.647
  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)
 -----------------------------------------------------------------------------------
      2.09733      0.24286      6.52310         0.001107      0.023731     -0.004709
     -3.45839      2.62588      9.48137        -0.056980      0.023348      0.058672
      1.28011     -2.39612      4.75109         0.257628     -0.070569     -0.211177
      0.37725     -2.14607      5.29242        -0.190716      0.093652      0.108687
      1.32521     -2.34415      3.66230        -0.013443     -0.012579      0.158899
      2.15557     -2.72737      5.30926        -0.100582      0.034818      0.020633
     -5.06379     -1.68630      9.73013         0.010330     -0.017246     -0.035249
     -4.27177     -3.34721      7.83209         0.014934     -0.001443     -0.003167
     -3.35492     -0.84967      7.87789         0.103516      0.045137     -0.004005
     -1.73207      0.07318      9.81131        -0.016112      0.019672     -0.054213
     -1.75857      1.33738      2.46007         0.009700     -0.007005     -0.016529
     -1.71230      1.14654      7.40948        -0.042425     -0.055833      0.024448
     -1.07436      1.89261      4.92954         0.011938     -0.013876      0.002312
     -0.83320      3.55251      6.96447         0.006361     -0.006384     -0.004427
     -0.75969     -1.35162      7.75757         0.092702     -0.045183     -0.000054
     -0.56537     -1.08272     11.95132         0.037258     -0.008456     -0.020850
     -4.20147      1.76747      9.40329        -0.054875      0.059890      0.028288
      0.73164     -3.49996      7.71451        -0.006564      0.055447     -0.011911
      0.79798      5.60119      6.68964         0.017414     -0.003659     -0.000841
      0.77934      1.18299      3.10465         0.029438     -0.050493     -0.007291
      0.82291     -1.85819      9.84487         0.014026      0.002878     -0.053910
      0.87054      1.46873      6.71516         0.080565     -0.063874      0.013038
      1.49102     -4.94066      9.82214        -0.012549      0.009819      0.014506
      1.90024     -1.13334      7.54975         0.037874      0.032609     -0.024978
      1.89050     -0.49230      4.86475         0.024838      0.005316      0.017344
     -2.08762      1.06076     12.22624         0.019876     -0.027648     -0.024290
      2.06731     -1.29540     12.13866        -0.011840     -0.010241     -0.011431
     -1.80044      5.99183      7.18268        -0.013433      0.026417      0.033915
      3.39545      1.18979      3.40887        -0.086003     -0.036796     -0.016420
      3.67782      0.90043      6.61083        -0.049086     -0.033156      0.007544
      4.55180      3.38601      7.00156         0.000098      0.007941     -0.005121
     -4.63892     -1.79626      8.16227        -0.018896     -0.074662      0.029046
     -1.87520     -0.26252      8.21280        -0.107298      0.063490      0.003523
     -1.88156     -0.32079     11.38723        -0.021777      0.009701      0.032460
     -0.71027      5.07132      6.39776         0.045651     -0.056352     -0.005007
     -0.62269      1.98366      6.50286        -0.059758      0.053878     -0.048844
     -0.59685      1.99240      3.37659        -0.024952      0.012519      0.000631
      0.70934     -1.93831      8.23054        -0.056940     -0.048130      0.017633
      0.73183     -1.94295     11.45370        -0.007094     -0.002163      0.037839
      0.88978     -5.00444      8.32086         0.027879      0.022638      0.011590
      2.06645      0.26965      3.41863         0.050236      0.007369     -0.022139
      4.92353      1.86825      6.47995         0.057953      0.035478     -0.034447
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.20657423 eV

  ML energy  without entropy=     -319.20657423  ML energy(sigma->0) =     -319.20657423

      MLFF:  cpu time      0.0147: real time      0.0176
     LOOP+:  cpu time      0.0147: real time      0.0176

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.34051177


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




--------------------------------------- Ionic step      138  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.90635   -15.34968   -14.86780     0.27752    -1.04249    -0.32069
  in kB     -29.68344   -30.56625   -29.60668     0.55264    -2.07594    -0.63861
  external pressure =      -29.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283553.82 kB
  total pressure  = 283523.86 kB
  Total+kin. 44747.584  348632.333  457191.673  -76020.961  374305.452 -102689.661
  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)
 -----------------------------------------------------------------------------------
      2.09732      0.24287      6.52251         0.000954      0.023359     -0.012027
     -3.45758      2.62850      9.48209        -0.045922      0.063306      0.065589
      1.27737     -2.40433      4.75032         0.224410     -0.164634     -0.218134
      0.37714     -2.14622      5.29232        -0.191907      0.095057      0.108514
      1.32523     -2.34425      3.66194        -0.013914     -0.015044      0.156473
      2.15540     -2.72788      5.30921        -0.103247      0.028647      0.020311
     -5.06379     -1.68625      9.73018         0.010428     -0.016698     -0.034904
     -4.27180     -3.34716      7.83210         0.014611     -0.000959     -0.003207
     -3.35500     -0.84948      7.87799         0.102826      0.046918     -0.003069
     -1.73220      0.07336      9.81133        -0.017075      0.021208     -0.054128
     -1.75855      1.33742      2.46008         0.009899     -0.006514     -0.016384
     -1.71245      1.14672      7.40961        -0.043772     -0.054343      0.025728
     -1.07436      1.89260      4.92953         0.011846     -0.013950      0.002228
     -0.83333      3.55250      6.96450         0.005196     -0.006514     -0.004202
     -0.75973     -1.35161      7.75761         0.092437     -0.045465      0.000061
     -0.56536     -1.08271     11.95130         0.037431     -0.008362     -0.020873
     -4.19977      1.76929      9.40333        -0.036400      0.076329      0.030072
      0.73172     -3.49991      7.71428        -0.005876      0.055872     -0.014671
      0.79799      5.60118      6.68964         0.017536     -0.003884     -0.000946
      0.77933      1.18318      3.10418         0.029370     -0.048480     -0.012363
      0.82290     -1.85820      9.84488         0.013877      0.002744     -0.053796
      0.87051      1.46890      6.71555         0.080306     -0.062270      0.017249
      1.49106     -4.94061      9.82213        -0.012110      0.010407      0.014332
      1.90024     -1.13329      7.54976         0.037919      0.032868     -0.025225
      1.89109     -0.48965      4.86506         0.031846      0.033783      0.020023
     -2.08760      1.06086     12.22610         0.020087     -0.026604     -0.025926
      2.06731     -1.29537     12.13868        -0.011728     -0.009904     -0.011239
     -1.80054      5.99174      7.18298        -0.014450      0.025469      0.036680
      3.39561      1.19007      3.40820        -0.084363     -0.033572     -0.024051
      3.67792      0.90048      6.61116        -0.047970     -0.032594      0.011367
      4.55184      3.38605      7.00157         0.000547      0.008333     -0.005003
     -4.63892     -1.79627      8.16231        -0.018914     -0.074810      0.029379
     -1.87520     -0.26248      8.21281        -0.106953      0.063551      0.003504
     -1.88157     -0.32082     11.38727        -0.021808      0.009334      0.032742
     -0.71036      5.07141      6.39788         0.044712     -0.055386     -0.003748
     -0.62259      1.98364      6.50284        -0.058567      0.053480     -0.049149
     -0.59672      1.99235      3.37656        -0.023554      0.011940      0.000353
      0.70940     -1.93822      8.23055        -0.056107     -0.047238      0.017740
      0.73185     -1.94295     11.45371        -0.006916     -0.002210      0.037959
      0.88974     -5.00443      8.32087         0.027404      0.022602      0.011643
      2.06645      0.26984      3.41928         0.050294      0.009111     -0.014812
      4.92350      1.86822      6.47999         0.057618      0.035116     -0.034090
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.20718092 eV

  ML energy  without entropy=     -319.20718092  ML energy(sigma->0) =     -319.20718092

      MLFF:  cpu time      0.0160: real time      0.0212
     LOOP+:  cpu time      0.0160: real time      0.0212

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.35361926
    curvature along the dimer direction:  -11.5970
    trial alpha (deg):    3.0843


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




--------------------------------------- Ionic step      139  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.93521   -15.38608   -14.86838     0.24337    -1.04629    -0.32532
  in kB     -29.74090   -30.63874   -29.60784     0.48463    -2.08351    -0.64782
  external pressure =      -30.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 282448.52 kB
  total pressure  = 282418.53 kB
  Total+kin. 41516.920  352350.787  453387.870  -74038.028  375284.112  -97414.129
  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)
 -----------------------------------------------------------------------------------
      2.09732      0.24285      6.52249         0.000945      0.023202     -0.012439
     -3.45751      2.62891      9.48203        -0.086043      0.015071      0.062123
      1.27731     -2.40427      4.75040         0.226467     -0.166082     -0.220787
      0.37714     -2.14608      5.29236        -0.193529      0.095408      0.109542
      1.32520     -2.34430      3.66202        -0.013948     -0.014124      0.156778
      2.15537     -2.72789      5.30922        -0.103658      0.029002      0.020586
     -5.06378     -1.68625      9.73017         0.010428     -0.016845     -0.034883
     -4.27180     -3.34717      7.83209         0.014610     -0.001086     -0.003223
     -3.35499     -0.84949      7.87798         0.102968      0.046992     -0.003073
     -1.73218      0.07334      9.81132        -0.017014      0.021230     -0.054142
     -1.75855      1.33742      2.46008         0.009890     -0.006506     -0.016410
     -1.71243      1.14669      7.40960        -0.043772     -0.054166      0.025752
     -1.07436      1.89260      4.92953         0.011756     -0.013922      0.002304
     -0.83331      3.55250      6.96449         0.004947     -0.006682     -0.003928
     -0.75972     -1.35162      7.75759         0.092437     -0.045533     -0.000013
     -0.56536     -1.08271     11.95131         0.037424     -0.008330     -0.020862
     -4.19983      1.76909      9.40339         0.003380      0.123431      0.034311
      0.73171     -3.49992      7.71427        -0.005781      0.055966     -0.014751
      0.79799      5.60118      6.68964         0.017592     -0.003876     -0.000945
      0.77933      1.18317      3.10420         0.029312     -0.048428     -0.012338
      0.82290     -1.85820      9.84488         0.013891      0.002751     -0.053853
      0.87051      1.46888      6.71554         0.080244     -0.062252      0.017193
      1.49106     -4.94061      9.82213        -0.012132      0.010397      0.014293
      1.90024     -1.13331      7.54975         0.037950      0.032838     -0.025130
      1.89109     -0.48975      4.86502         0.032294      0.035364      0.020754
     -2.08760      1.06086     12.22610         0.020136     -0.026584     -0.025999
      2.06732     -1.29537     12.13868        -0.011803     -0.009971     -0.011320
     -1.80053      5.99174      7.18295        -0.014571      0.025340      0.036688
      3.39560      1.19007      3.40821        -0.084265     -0.033546     -0.023995
      3.67791      0.90048      6.61116        -0.047999     -0.032590      0.011311
      4.55184      3.38604      7.00157         0.000542      0.008305     -0.005009
     -4.63892     -1.79627      8.16230        -0.018840     -0.074658      0.029396
     -1.87519     -0.26250      8.21281        -0.107147      0.063563      0.003583
     -1.88157     -0.32082     11.38726        -0.021889      0.009242      0.032687
     -0.71036      5.07141      6.39788         0.044852     -0.055241     -0.004004
     -0.62259      1.98363      6.50283        -0.058285      0.053341     -0.049346
     -0.59673      1.99235      3.37656        -0.023458      0.011905      0.000283
      0.70940     -1.93823      8.23055        -0.056099     -0.047185      0.017882
      0.73185     -1.94295     11.45371        -0.006839     -0.002202      0.037995
      0.88974     -5.00444      8.32086         0.027228      0.022460      0.011691
      2.06645      0.26982      3.41927         0.050214      0.008915     -0.014621
      4.92350      1.86822      6.47998         0.057563      0.035086     -0.034082
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.20715647 eV

  ML energy  without entropy=     -319.20715647  ML energy(sigma->0) =     -319.20715647

      MLFF:  cpu time      0.0156: real time      0.0207
     LOOP+:  cpu time      0.0156: real time      0.0207

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.35723563
    alpha smaller than MINROT, no rotation 


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




--------------------------------------- Ionic step      140  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.03832   -15.26608   -14.77787     0.34424    -0.99922    -0.18954
  in kB     -29.94624   -30.39978   -29.42760     0.68549    -1.98977    -0.37743
  external pressure =      -29.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283553.82 kB
  total pressure  = 283523.89 kB
  Total+kin. 44747.321  348632.500  457191.852  -76020.828  374305.538 -102689.400
  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)
 -----------------------------------------------------------------------------------
      2.09745      0.24305      6.52307        -0.000178      0.011028     -0.004044
     -3.45930      2.62639      9.48242        -0.034575      0.041375      0.054906
      1.28150     -2.39631      4.75016         0.102579     -0.023228     -0.078466
      0.37580     -2.14483      5.29313        -0.090310      0.063872      0.045574
      1.32513     -2.34439      3.66359        -0.003357     -0.011205      0.084229
      2.15453     -2.72703      5.31007        -0.062961      0.020363      0.034534
     -5.06353     -1.68669      9.72991         0.010310     -0.018752     -0.019090
     -4.27141     -3.34745      7.83200         0.015571     -0.007187     -0.003773
     -3.35424     -0.84961      7.87775         0.049601      0.015224     -0.004451
     -1.73242      0.07353      9.81092        -0.017479      0.018238     -0.027371
     -1.75836      1.33729      2.45969         0.011266     -0.005447     -0.014883
     -1.71282      1.14617      7.40937        -0.030415     -0.028116      0.004577
     -1.07420      1.89239      4.92943         0.007493     -0.011210     -0.003576
     -0.83310      3.55232      6.96442         0.005496     -0.007013     -0.002723
     -0.75907     -1.35169      7.75763         0.053007     -0.018462      0.003292
     -0.56502     -1.08269     11.95094         0.023959     -0.000753     -0.019738
     -4.20272      1.76861      9.40390        -0.073035      0.040711      0.028245
      0.73154     -3.49951      7.71425        -0.003337      0.022047     -0.011642
      0.79827      5.60101      6.68964         0.013050     -0.007764     -0.000669
      0.77950      1.18223      3.10459         0.007168     -0.035453     -0.005568
      0.82320     -1.85820      9.84445         0.014490     -0.000339     -0.020661
      0.87090      1.46813      6.71533         0.031310     -0.036800      0.007755
      1.49088     -4.94044      9.82209        -0.008599      0.009713      0.004357
      1.90056     -1.13312      7.54954         0.020581      0.013367     -0.011395
      1.89110     -0.49235      4.86485         0.027226      0.003263      0.004973
     -2.08744      1.06058     12.22615         0.012154     -0.013760     -0.012181
      2.06734     -1.29567     12.13861        -0.000372     -0.010898     -0.003931
     -1.80030      5.99185      7.18286         0.002223      0.004703      0.012615
      3.39488      1.18974      3.40854        -0.037875     -0.009949     -0.016746
      3.67758      0.90024      6.61090        -0.010460     -0.007771      0.003957
      4.55184      3.38604      7.00148         0.001586      0.003793     -0.003973
     -4.63893     -1.79697      8.16241        -0.000116     -0.045466      0.010364
     -1.87593     -0.26208      8.21276        -0.056115      0.031856      0.001197
     -1.88168     -0.32068     11.38737        -0.006817      0.002813      0.010202
     -0.70983      5.07081      6.39771         0.028920     -0.032131      0.000413
     -0.62315      1.98386      6.50250        -0.024928      0.018682     -0.027029
     -0.59688      1.99226      3.37649        -0.005699     -0.001861     -0.004835
      0.70907     -1.93853      8.23060        -0.026990     -0.015073     -0.000151
      0.73191     -1.94300     11.45384        -0.005047     -0.000947      0.012475
      0.88995     -5.00421      8.32078         0.008498      0.020146      0.001761
      2.06694      0.26957      3.41840         0.029981     -0.005470     -0.006653
      4.92396      1.86848      6.47965         0.022194      0.013863     -0.021879
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.20863135 eV

  ML energy  without entropy=     -319.20863135  ML energy(sigma->0) =     -319.20863135

      MLFF:  cpu time      0.0155: real time      0.0157
     LOOP+:  cpu time      0.0155: real time      0.0157

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.13122131


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




--------------------------------------- Ionic step      141  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.22304   -15.19240   -14.68176     0.40092    -0.97526    -0.03053
  in kB     -30.31407   -30.25305   -29.23620     0.79835    -1.94207    -0.06079
  external pressure =      -29.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283553.82 kB
  total pressure  = 283523.88 kB
  Total+kin. 44746.953  348632.646  457192.043  -76020.715  374305.586 -102689.084
  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)
 -----------------------------------------------------------------------------------
      2.09759      0.24328      6.52304        -0.001815     -0.005392     -0.003221
     -3.46049      2.62705      9.48378        -0.005708      0.064546      0.050077
      1.28330     -2.39655      4.74895        -0.094070      0.037158      0.091993
      0.37394     -2.14323      5.29405         0.036272      0.026113     -0.034048
      1.32503     -2.34469      3.66525         0.009431     -0.009348     -0.013371
      2.15319     -2.72659      5.31112        -0.014544      0.001724      0.052718
     -5.06320     -1.68718      9.72961         0.010278     -0.020687      0.001780
     -4.27094     -3.34775      7.83187         0.016401     -0.014618     -0.004559
     -3.35337     -0.84954      7.87756        -0.019944     -0.023365     -0.005137
     -1.73287      0.07398      9.81041        -0.019214      0.016397      0.007198
     -1.75808      1.33718      2.45921         0.013282     -0.003435     -0.012762
     -1.71348      1.14568      7.40924        -0.014919      0.007689     -0.021094
     -1.07399      1.89211      4.92930         0.001766     -0.007782     -0.011186
     -0.83298      3.55208      6.96436         0.004371     -0.007817     -0.000507
     -0.75828     -1.35178      7.75771         0.001971      0.015776      0.007450
     -0.56458     -1.08265     11.95046         0.006793      0.009191     -0.018299
     -4.20434      1.77008      9.40469        -0.096469      0.016058      0.028171
      0.73141     -3.49893      7.71392         0.000834     -0.021041     -0.011336
      0.79863      5.60078      6.68963         0.007415     -0.013060     -0.000449
      0.77971      1.18125      3.10450        -0.021506     -0.016090     -0.003350
      0.82358     -1.85822      9.84390         0.015107     -0.004477      0.022156
      0.87137      1.46736      6.71555        -0.031925     -0.001930      0.000975
      1.49069     -4.94016      9.82202        -0.003501      0.009578     -0.008756
      1.90096     -1.13283      7.54926        -0.001579     -0.011356      0.006029
      1.89188     -0.49242      4.86498         0.030291      0.000560     -0.010987
     -2.08721      1.06034     12.22604         0.002208      0.004174      0.003445
      2.06738     -1.29603     12.13855         0.014413     -0.011744      0.005735
     -1.80012      5.99187      7.18309         0.022349     -0.023285     -0.014823
      3.39415      1.18968      3.40812         0.024183      0.024721     -0.017157
      3.67727      0.90000      6.61099         0.039228      0.024844     -0.000662
      4.55189      3.38608      7.00138         0.003504     -0.001576     -0.002498
     -4.63894     -1.79788      8.16260         0.023884     -0.007951     -0.013720
     -1.87686     -0.26150      8.21271         0.009848     -0.008590     -0.001562
     -1.88183     -0.32053     11.38754         0.012459     -0.006108     -0.018462
     -0.70926      5.07014      6.39764         0.007428     -0.000921      0.007363
     -0.62373      1.98412      6.50204         0.019657     -0.026611      0.001070
     -0.59692      1.99207      3.37637         0.019076     -0.020393     -0.011878
      0.70872     -1.93882      8.23068         0.011551      0.027423     -0.022972
      0.73201     -1.94307     11.45401        -0.002400      0.000608     -0.020141
      0.89016     -5.00392      8.32068        -0.016376      0.016994     -0.010926
      2.06757      0.26946      3.41810         0.003721     -0.022108      0.013337
      4.92452      1.86879      6.47927        -0.023750     -0.013868     -0.005633
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.20959325 eV

  ML energy  without entropy=     -319.20959325  ML energy(sigma->0) =     -319.20959325

      MLFF:  cpu time      0.0122: real time      0.0241
     LOOP+:  cpu time      0.0122: real time      0.0241

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.13672071


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




--------------------------------------- Ionic step      142  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.23656   -15.22054   -14.69909     0.37976    -1.00163    -0.03789
  in kB     -30.34099   -30.30910   -29.27071     0.75623    -1.99457    -0.07545
  external pressure =      -29.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283553.82 kB
  total pressure  = 283523.84 kB
  Total+kin. 44746.927  348632.590  457192.009  -76020.758  374305.534 -102689.098
  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)
 -----------------------------------------------------------------------------------
      2.09758      0.24329      6.52244        -0.001963     -0.005696     -0.010524
     -3.45968      2.62966      9.48450         0.005786      0.104650      0.056626
      1.28057     -2.40476      4.74818        -0.127653     -0.056890      0.085353
      0.37383     -2.14338      5.29396         0.034782      0.025615     -0.034542
      1.32506     -2.34480      3.66490         0.009273     -0.010710     -0.015882
      2.15302     -2.72711      5.31108        -0.017054     -0.003854      0.052526
     -5.06320     -1.68714      9.72965         0.010380     -0.020134      0.002108
     -4.27097     -3.34771      7.83188         0.016081     -0.014143     -0.004603
     -3.35345     -0.84935      7.87766        -0.020621     -0.021581     -0.004205
     -1.73300      0.07416      9.81043        -0.020162      0.017918      0.007276
     -1.75806      1.33723      2.45923         0.013481     -0.002943     -0.012617
     -1.71363      1.14585      7.40936        -0.016275      0.009142     -0.019811
     -1.07400      1.89210      4.92930         0.001672     -0.007857     -0.011271
     -0.83310      3.55208      6.96440         0.003227     -0.007954     -0.000308
     -0.75832     -1.35177      7.75775         0.001715      0.015488      0.007558
     -0.56457     -1.08264     11.95045         0.006966      0.009286     -0.018325
     -4.20265      1.77191      9.40473        -0.078070      0.032386      0.030036
      0.73148     -3.49888      7.71369         0.001515     -0.020583     -0.014110
      0.79863      5.60076      6.68962         0.007543     -0.013285     -0.000555
      0.77971      1.18144      3.10404        -0.021583     -0.014077     -0.008413
      0.82356     -1.85823      9.84391         0.014957     -0.004614      0.022272
      0.87134      1.46753      6.71594        -0.032222     -0.000329      0.005186
      1.49073     -4.94011      9.82201        -0.003062      0.010169     -0.008921
      1.90096     -1.13278      7.54927        -0.001553     -0.011104      0.005782
      1.89247     -0.48978      4.86529         0.037101      0.029241     -0.008174
     -2.08719      1.06044     12.22590         0.002422      0.005216      0.001804
      2.06738     -1.29600     12.13857         0.014523     -0.011407      0.005925
     -1.80022      5.99178      7.18339         0.021335     -0.024164     -0.012018
      3.39431      1.18996      3.40745         0.025834      0.027937     -0.024832
      3.67737      0.90006      6.61133         0.040378      0.025440      0.003176
      4.55193      3.38612      7.00140         0.003953     -0.001186     -0.002381
     -4.63894     -1.79788      8.16264         0.023846     -0.008101     -0.013373
     -1.87685     -0.26146      8.21272         0.010205     -0.008547     -0.001591
     -1.88184     -0.32056     11.38757         0.012420     -0.006476     -0.018161
     -0.70935      5.07023      6.39776         0.006463      0.000035      0.008648
     -0.62363      1.98409      6.50202         0.020931     -0.026987      0.000792
     -0.59680      1.99202      3.37634         0.020498     -0.020982     -0.012166
      0.70878     -1.93872      8.23069         0.012392      0.028310     -0.022872
      0.73202     -1.94308     11.45402        -0.002222      0.000563     -0.020020
      0.89012     -5.00391      8.32069        -0.016946      0.016899     -0.010878
      2.06758      0.26965      3.41876         0.003834     -0.020429      0.020757
      4.92449      1.86876      6.47931        -0.024125     -0.014265     -0.005271
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.21017855 eV

  ML energy  without entropy=     -319.21017855  ML energy(sigma->0) =     -319.21017855

      MLFF:  cpu time      0.0132: real time      0.0161
     LOOP+:  cpu time      0.0132: real time      0.0161

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.16375919
    curvature along the dimer direction:  -11.6099
    trial alpha (deg):    3.0580


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




--------------------------------------- Ionic step      143  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.26581   -15.25785   -14.70025     0.34390    -1.00488    -0.04333
  in kB     -30.39924   -30.38339   -29.27303     0.68482    -2.00104    -0.08628
  external pressure =      -30.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 282550.28 kB
  total pressure  = 282520.26 kB
  Total+kin. 40910.208  353426.255  453224.321  -73241.980  375703.127  -96242.311
  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)
 -----------------------------------------------------------------------------------
      2.09758      0.24328      6.52243        -0.001986     -0.005908     -0.010869
     -3.45959      2.63007      9.48442        -0.035972      0.054585      0.052907
      1.28049     -2.40470      4.74828        -0.124350     -0.058697      0.081358
      0.37382     -2.14332      5.29398         0.032316      0.026537     -0.032873
      1.32504     -2.34480      3.66497         0.009109     -0.009996     -0.014876
      2.15300     -2.72709      5.31109        -0.017696     -0.003502      0.052742
     -5.06319     -1.68714      9.72964         0.010367     -0.020277      0.002239
     -4.27097     -3.34771      7.83187         0.016077     -0.014232     -0.004620
     -3.35344     -0.84937      7.87765        -0.020528     -0.021548     -0.004206
     -1.73298      0.07413      9.81043        -0.020094      0.017932      0.007290
     -1.75807      1.33722      2.45923         0.013452     -0.002934     -0.012655
     -1.71361      1.14583      7.40935        -0.016217      0.009410     -0.019837
     -1.07400      1.89210      4.92930         0.001599     -0.007814     -0.011142
     -0.83309      3.55207      6.96439         0.002966     -0.008091      0.000005
     -0.75831     -1.35179      7.75773         0.001713      0.015412      0.007484
     -0.56456     -1.08264     11.95046         0.006958      0.009320     -0.018306
     -4.20271      1.77170      9.40479        -0.036614      0.081289      0.034501
      0.73147     -3.49889      7.71369         0.001610     -0.020615     -0.014187
      0.79864      5.60076      6.68962         0.007537     -0.013302     -0.000545
      0.77971      1.18143      3.10405        -0.021500     -0.014109     -0.008380
      0.82356     -1.85823      9.84391         0.014969     -0.004605      0.022209
      0.87134      1.46752      6.71592        -0.032151     -0.000318      0.005177
      1.49073     -4.94011      9.82201        -0.003127      0.010143     -0.009023
      1.90096     -1.13280      7.54926        -0.001473     -0.011068      0.005839
      1.89246     -0.48987      4.86526         0.037500      0.030784     -0.007396
     -2.08719      1.06043     12.22590         0.002441      0.005260      0.001759
      2.06739     -1.29600     12.13856         0.014448     -0.011469      0.005848
     -1.80022      5.99179      7.18336         0.021244     -0.024417     -0.012042
      3.39430      1.18995      3.40746         0.025837      0.027903     -0.024759
      3.67737      0.90006      6.61133         0.040200      0.025338      0.003128
      4.55193      3.38612      7.00140         0.003942     -0.001224     -0.002388
     -4.63894     -1.79789      8.16263         0.023978     -0.007961     -0.013411
     -1.87684     -0.26148      8.21271         0.010010     -0.008541     -0.001495
     -1.88183     -0.32056     11.38757         0.012367     -0.006573     -0.018262
     -0.70935      5.07023      6.39775         0.006661      0.000221      0.008305
     -0.62363      1.98409      6.50201         0.020997     -0.027184      0.000515
     -0.59680      1.99202      3.37634         0.020560     -0.021021     -0.012210
      0.70878     -1.93873      8.23069         0.012375      0.028377     -0.022694
      0.73202     -1.94308     11.45402        -0.002149      0.000553     -0.019992
      0.89012     -5.00392      8.32069        -0.016935      0.016905     -0.010811
      2.06758      0.26963      3.41875         0.003560     -0.020401      0.020935
      4.92449      1.86876      6.47931        -0.024002     -0.014164     -0.005259
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.21021037 eV

  ML energy  without entropy=     -319.21021037  ML energy(sigma->0) =     -319.21021037

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

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.15977288
    alpha smaller than MINROT, no rotation 


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




--------------------------------------- Ionic step      144  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.29862   -15.22523   -14.65899     0.36898    -0.99112    -0.00980
  in kB     -30.46458   -30.31844   -29.19087     0.73477    -1.97365    -0.01951
  external pressure =      -29.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283553.82 kB
  total pressure  = 283523.82 kB
  Total+kin. 44746.803  348632.581  457192.089  -76020.779  374305.555 -102689.042
  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)
 -----------------------------------------------------------------------------------
      2.09766      0.24337      6.52298         0.005142     -0.008530     -0.002049
     -3.46130      2.62818      9.48520        -0.072226     -0.014873      0.040753
      1.28339     -2.39628      4.74922        -0.134893      0.046521      0.127084
      0.37317     -2.14192      5.29425         0.060986      0.018626     -0.049838
      1.32508     -2.34499      3.66616         0.012913     -0.007960     -0.036154
      2.15218     -2.72630      5.31238        -0.002853     -0.001655      0.057065
     -5.06287     -1.68773      9.72944         0.011800     -0.021641      0.011417
     -4.27047     -3.34811      7.83174         0.018126     -0.018948     -0.005538
     -3.35304     -0.84976      7.87739        -0.039227     -0.034795     -0.006014
     -1.73337      0.07445      9.81017        -0.018737      0.014712      0.016399
     -1.75776      1.33707      2.45876         0.008976     -0.001600     -0.014925
     -1.71407      1.14546      7.40891        -0.006606      0.019680     -0.030476
     -1.07384      1.89184      4.92909         0.000740     -0.006601     -0.012217
     -0.83285      3.55184      6.96432         0.004607     -0.012226      0.000891
     -0.75775     -1.35166      7.75785        -0.024872      0.032946      0.008241
     -0.56422     -1.08252     11.94995        -0.002182      0.014230     -0.016288
     -4.20645      1.77119      9.40550        -0.029097      0.094306      0.036134
      0.73133     -3.49880      7.71358         0.001562     -0.020411     -0.012433
      0.79895      5.60048      6.68962         0.009414     -0.013592     -0.000140
      0.77961      1.18045      3.10441        -0.017835     -0.017496     -0.001689
      0.82399     -1.85828      9.84380         0.014455     -0.005528      0.018714
      0.87130      1.46686      6.71569        -0.044520      0.005949     -0.000593
      1.49053     -4.93987      9.82188        -0.002217      0.009521     -0.015543
      1.90120     -1.13278      7.54916        -0.004642     -0.015093      0.007907
      1.89271     -0.49247      4.86494         0.030020     -0.000852     -0.008816
     -2.08704      1.06024     12.22601        -0.003050      0.009991      0.009698
      2.06757     -1.29638     12.13857         0.017058     -0.013189      0.007683
     -1.79976      5.99163      7.18307         0.025943     -0.027806     -0.018132
      3.39396      1.18991      3.40766         0.035259      0.030596     -0.016517
      3.67752      0.90013      6.61104         0.031636      0.020571     -0.001240
      4.55197      3.38609      7.00129         0.003224     -0.003887     -0.002067
     -4.63868     -1.79854      8.16257         0.024537      0.005356     -0.019791
     -1.87734     -0.26124      8.21266         0.035029     -0.023104     -0.004128
     -1.88178     -0.32051     11.38744         0.015178     -0.005275     -0.023486
     -0.70881      5.06971      6.39768        -0.000743      0.007787      0.002017
     -0.62388      1.98398      6.50175         0.023640     -0.036721      0.009661
     -0.59673      1.99173      3.37616         0.020627     -0.023205     -0.013378
      0.70862     -1.93869      8.23047         0.027311      0.029949     -0.016471
      0.73204     -1.94311     11.45389         0.007120     -0.001759     -0.023535
      0.89011     -5.00354      8.32050        -0.015921      0.006356     -0.014302
      2.06801      0.26914      3.41807        -0.006013     -0.019084      0.008971
      4.92461      1.86883      6.47897        -0.019667     -0.011262      0.003126
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.21021841 eV

  ML energy  without entropy=     -319.21021841  ML energy(sigma->0) =     -319.21021841

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.19107766


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




--------------------------------------- Ionic step      145  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.47375   -15.29995   -14.60596     0.29514    -1.02793     0.03754
  in kB     -30.81333   -30.46722   -29.08527     0.58772    -2.04695     0.07475
  external pressure =      -30.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283553.82 kB
  total pressure  = 283523.69 kB
  Total+kin. 44746.454  348632.432  457192.194  -76020.926  374305.481 -102688.948
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09783      0.24358      6.52284         0.021280     -0.015822      0.000658
     -3.46319      2.63081      9.48849        -0.225913     -0.197397      0.018927
      1.28359     -2.39564      4.74985        -0.228914      0.068358      0.208327
      0.37139     -2.13889      5.29472         0.117883      0.001265     -0.086094
      1.32518     -2.34569      3.66825         0.020971     -0.004829     -0.089208
      2.14984     -2.72562      5.31529         0.024048     -0.009469      0.067145
     -5.06211     -1.68900      9.72906         0.015328     -0.023845      0.033741
     -4.26936     -3.34894      7.83145         0.022134     -0.029026     -0.007814
     -3.35227     -0.85026      7.87698        -0.083961     -0.061395     -0.008108
     -1.73453      0.07553      9.80962        -0.017589      0.010782      0.037737
     -1.75701      1.33682      2.45773        -0.000991      0.002656     -0.019929
     -1.71544      1.14494      7.40816         0.012681      0.047466     -0.052247
     -1.07350      1.89122      4.92860        -0.001636     -0.003870     -0.014617
     -0.83255      3.55129      6.96422         0.005137     -0.022465      0.004147
     -0.75653     -1.35138      7.75816        -0.087104      0.072574      0.009881
     -0.56339     -1.08223     11.94877        -0.023031      0.025947     -0.011626
     -4.21134      1.77376      9.40739         0.126524      0.274181      0.054915
      0.73116     -3.49850      7.71280         0.003245     -0.018924     -0.014993
      0.79967      5.59980      6.68959         0.014058     -0.014806      0.000565
      0.77936      1.17860      3.10421        -0.009318     -0.020753      0.002177
      0.82493     -1.85842      9.84358         0.012939     -0.007964      0.010738
      0.87115      1.46568      6.71604        -0.073697      0.024222     -0.004238
      1.49017     -4.93921      9.82155         0.000764      0.009395     -0.031301
      1.90176     -1.13265      7.54891        -0.011735     -0.023749      0.012238
      1.89463     -0.49257      4.86484         0.029388     -0.004167     -0.003772
     -2.08664      1.06000     12.22593        -0.015213      0.023468      0.024147
      2.06800     -1.29721     12.13863         0.023175     -0.016538      0.012189
     -1.79891      5.99106      7.18302         0.034267     -0.038284     -0.025785
      3.39352      1.19046      3.40660         0.060874      0.044205     -0.015036
      3.67809      0.90043      6.61116         0.014044      0.010664     -0.002570
      4.55214      3.38611      7.00108         0.002569     -0.009246     -0.001070
     -4.63807     -1.80008      8.16248         0.025994      0.036206     -0.033851
     -1.87844     -0.26062      8.21254         0.093286     -0.056433     -0.009881
     -1.88167     -0.32046     11.38722         0.021460     -0.003332     -0.035138
     -0.70778      5.06871      6.39777        -0.019659      0.027980     -0.010371
     -0.62423      1.98367      6.50111         0.032850     -0.060117      0.029552
     -0.59630      1.99093      3.37566         0.024229     -0.029724     -0.016857
      0.70841     -1.93840      8.22998         0.064058      0.035675     -0.001342
      0.73212     -1.94320     11.45362         0.029226     -0.007280     -0.031405
      0.89000     -5.00267      8.32007        -0.014884     -0.018306     -0.022102
      2.06903      0.26841      3.41798        -0.028564     -0.012086     -0.001163
      4.92481      1.86891      6.47826        -0.010205     -0.005218      0.023437
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.21081533 eV

  ML energy  without entropy=     -319.21081533  ML energy(sigma->0) =     -319.21081533

      MLFF:  cpu time      0.0101: real time      0.0177
     LOOP+:  cpu time      0.0101: real time      0.0177

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.31697682


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




--------------------------------------- Ionic step      146  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.48713   -15.32958   -14.62304     0.27435    -1.05529     0.03007
  in kB     -30.83996   -30.52622   -29.11927     0.54632    -2.10143     0.05988
  external pressure =      -30.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283553.82 kB
  total pressure  = 283523.65 kB
  Total+kin. 44746.428  348632.373  457192.160  -76020.967  374305.427 -102688.963
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09781      0.24359      6.52225         0.021111     -0.016103     -0.006643
     -3.46238      2.63342      9.48921        -0.213994     -0.157189      0.025019
      1.28085     -2.40385      4.74908        -0.263523     -0.025978      0.202562
      0.37128     -2.13904      5.29462         0.116640     -0.000043     -0.086935
      1.32520     -2.34579      3.66789         0.021005     -0.005718     -0.092121
      2.14966     -2.72613      5.31524         0.021773     -0.014782      0.067053
     -5.06211     -1.68895      9.72910         0.015433     -0.023282      0.034060
     -4.26939     -3.34890      7.83145         0.021819     -0.028557     -0.007863
     -3.35235     -0.85008      7.87708        -0.084634     -0.059630     -0.007187
     -1.73466      0.07571      9.80964        -0.018525      0.012288      0.037819
     -1.75699      1.33686      2.45774        -0.000790      0.003149     -0.019784
     -1.71558      1.14512      7.40829         0.011324      0.048873     -0.050971
     -1.07350      1.89122      4.92860        -0.001730     -0.003947     -0.014705
     -0.83267      3.55128      6.96425         0.004009     -0.022594      0.004325
     -0.75657     -1.35137      7.75819        -0.087343      0.072260      0.009971
     -0.56338     -1.08221     11.94876        -0.022860      0.026044     -0.011654
     -4.20965      1.77559      9.40743         0.144808      0.290852      0.057110
      0.73123     -3.49844      7.71258         0.003924     -0.018470     -0.017765
      0.79968      5.59978      6.68959         0.014189     -0.015030      0.000458
      0.77935      1.17879      3.10374        -0.009406     -0.018742     -0.002881
      0.82492     -1.85843      9.84359         0.012789     -0.008101      0.010850
      0.87112      1.46585      6.71643        -0.074005      0.025799     -0.000033
      1.49021     -4.93916      9.82154         0.001203      0.009989     -0.031462
      1.90175     -1.13260      7.54892        -0.011730     -0.023530      0.011976
      1.89522     -0.48992      4.86515         0.036183      0.024505     -0.000878
     -2.08662      1.06010     12.22579        -0.014990      0.024503      0.022512
      2.06800     -1.29718     12.13864         0.023284     -0.016198      0.012379
     -1.79901      5.99096      7.18332         0.033251     -0.039135     -0.022968
      3.39368      1.19075      3.40593         0.062523      0.047436     -0.022776
      3.67819      0.90049      6.61150         0.015212      0.011271      0.001283
      4.55217      3.38615      7.00110         0.003018     -0.008853     -0.000952
     -4.63808     -1.80009      8.16252         0.025944      0.036055     -0.033498
     -1.87844     -0.26057      8.21255         0.093665     -0.056418     -0.009927
     -1.88169     -0.32048     11.38725         0.021417     -0.003696     -0.034839
     -0.70787      5.06880      6.39789        -0.020630      0.028917     -0.009070
     -0.62412      1.98364      6.50109         0.034155     -0.060476      0.029289
     -0.59617      1.99088      3.37564         0.025633     -0.030305     -0.017141
      0.70848     -1.93830      8.22999         0.064895      0.036586     -0.001241
      0.73214     -1.94320     11.45363         0.029403     -0.007326     -0.031282
      0.88996     -5.00266      8.32008        -0.015510     -0.018416     -0.022064
      2.06904      0.26860      3.41864        -0.028364     -0.010390      0.006188
      4.92478      1.86888      6.47830        -0.010579     -0.005619      0.023786
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.21140385 eV

  ML energy  without entropy=     -319.21140385  ML energy(sigma->0) =     -319.21140385

      MLFF:  cpu time      0.0107: real time      0.0128
     LOOP+:  cpu time      0.0107: real time      0.0128

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.33339253
    curvature along the dimer direction:  -11.6624
    trial alpha (deg):    3.1418


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




--------------------------------------- Ionic step      147  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.51484   -15.36613   -14.62614     0.23846    -1.05764     0.02338
  in kB     -30.89515   -30.59902   -29.12546     0.47484    -2.10611     0.04656
  external pressure =      -30.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 282546.59 kB
  total pressure  = 282516.39 kB
  Total+kin. 39038.745  355714.584  452795.831  -71070.411  376848.699  -93208.374
  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)
 -----------------------------------------------------------------------------------
      2.09781      0.24358      6.52223         0.021123     -0.016383     -0.007041
     -3.46227      2.63383      9.48911        -0.255346     -0.206465      0.021535
      1.28074     -2.40378      4.74922        -0.257127     -0.028497      0.195170
      0.37128     -2.13903      5.29463         0.112179      0.001559     -0.083953
      1.32519     -2.34578      3.66794         0.020603     -0.005134     -0.089127
      2.14965     -2.72610      5.31526         0.020475     -0.014295      0.067087
     -5.06211     -1.68895      9.72909         0.015413     -0.023426      0.034247
     -4.26938     -3.34890      7.83145         0.021810     -0.028613     -0.007879
     -3.35234     -0.85009      7.87707        -0.084528     -0.059594     -0.007185
     -1.73464      0.07568      9.80964        -0.018452      0.012304      0.037790
     -1.75699      1.33686      2.45774        -0.000835      0.003157     -0.019833
     -1.71557      1.14509      7.40828         0.011411      0.049213     -0.051017
     -1.07350      1.89122      4.92860        -0.001806     -0.003892     -0.014526
     -0.83266      3.55128      6.96424         0.003731     -0.022760      0.004674
     -0.75656     -1.35139      7.75818        -0.087379      0.072198      0.009900
     -0.56338     -1.08222     11.94877        -0.022865      0.026077     -0.011637
     -4.20972      1.77539      9.40750         0.185781      0.338944      0.061477
      0.73123     -3.49845      7.71257         0.004007     -0.018490     -0.017846
      0.79968      5.59978      6.68958         0.014151     -0.015059      0.000472
      0.77935      1.17878      3.10376        -0.009286     -0.018787     -0.002848
      0.82492     -1.85843      9.84359         0.012797     -0.008088      0.010797
      0.87113      1.46583      6.71642        -0.073939      0.025852     -0.000010
      1.49021     -4.93916      9.82154         0.001118      0.009957     -0.031617
      1.90176     -1.13262      7.54890        -0.011614     -0.023443      0.012035
      1.89522     -0.49002      4.86512         0.036542      0.026236     -0.000190
     -2.08662      1.06009     12.22579        -0.014994      0.024567      0.022484
      2.06801     -1.29718     12.13864         0.023209     -0.016257      0.012302
     -1.79901      5.99097      7.18329         0.033187     -0.039513     -0.023067
      3.39367      1.19074      3.40593         0.062559      0.047420     -0.022695
      3.67819      0.90049      6.61149         0.014995      0.011150      0.001241
      4.55217      3.38615      7.00110         0.003008     -0.008898     -0.000962
     -4.63808     -1.80009      8.16252         0.026089      0.036172     -0.033557
     -1.87842     -0.26059      8.21254         0.093439     -0.056419     -0.009800
     -1.88168     -0.32048     11.38724         0.021372     -0.003806     -0.034927
     -0.70787      5.06879      6.39788        -0.020392      0.029170     -0.009492
     -0.62412      1.98364      6.50108         0.034158     -0.060724      0.028967
     -0.59617      1.99088      3.37564         0.025748     -0.030382     -0.017190
      0.70848     -1.93831      8.22999         0.064890      0.036584     -0.001051
      0.73214     -1.94320     11.45363         0.029469     -0.007333     -0.031259
      0.88995     -5.00267      8.32008        -0.015389     -0.018375     -0.021991
      2.06905      0.26858      3.41862        -0.028877     -0.010428      0.006700
      4.92478      1.86888      6.47829        -0.010434     -0.005498      0.023822
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.21127911 eV

  ML energy  without entropy=     -319.21127911  ML energy(sigma->0) =     -319.21127911

      MLFF:  cpu time      0.0115: real time      0.0119
     LOOP+:  cpu time      0.0115: real time      0.0119

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.39137852
    alpha smaller than MINROT, no rotation 


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




--------------------------------------- Ionic step      148  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.50105   -15.29857   -14.59029     0.29360    -1.04081     0.04819
  in kB     -30.86768   -30.46448   -29.05406     0.58466    -2.07259     0.09596
  external pressure =      -30.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283553.82 kB
  total pressure  = 283523.69 kB
  Total+kin. 44746.400  348632.435  457192.226  -76020.929  374305.456 -102688.927
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09792      0.24366      6.52278         0.027410     -0.017579      0.001884
     -3.46421      2.63175      9.48992        -0.251555     -0.227759      0.014565
      1.28346     -2.39530      4.75031        -0.250897      0.073284      0.227098
      0.37073     -2.13760      5.29484         0.130725     -0.002994     -0.094418
      1.32524     -2.34599      3.66906         0.023212     -0.003966     -0.102518
      2.14885     -2.72533      5.31660         0.030970     -0.011470      0.069661
     -5.06178     -1.68956      9.72892         0.016674     -0.024460      0.040342
     -4.26886     -3.34933      7.83131         0.023560     -0.032269     -0.008720
     -3.35203     -0.85054      7.87680        -0.096218     -0.068677     -0.008752
     -1.73504      0.07601      9.80942        -0.017112      0.009352      0.043465
     -1.75669      1.33671      2.45726        -0.004863      0.004132     -0.021792
     -1.71601      1.14477      7.40779         0.018970      0.055279     -0.058501
     -1.07335      1.89095      4.92838        -0.002165     -0.003027     -0.015434
     -0.83241      3.55103      6.96418         0.005653     -0.025960      0.004995
     -0.75609     -1.35120      7.75830        -0.107155      0.085049      0.010210
     -0.56306     -1.08208     11.94826        -0.029407      0.029485     -0.009826
     -4.21332      1.77512      9.40825         0.152935      0.303661      0.058255
      0.73109     -3.49838      7.71246         0.003601     -0.015509     -0.015828
      0.80000      5.59949      6.68958         0.016075     -0.014979      0.000766
      0.77924      1.17779      3.10412        -0.004719     -0.022832      0.003461
      0.82535     -1.85849      9.84349         0.012256     -0.008673      0.005627
      0.87102      1.46520      6.71618        -0.080514      0.028842     -0.005347
      1.49001     -4.93892      9.82138         0.001701      0.009363     -0.036243
      1.90198     -1.13262      7.54882        -0.013082     -0.025473      0.012795
      1.89548     -0.49261      4.86480         0.028552     -0.005807     -0.000800
     -2.08648      1.05991     12.22592        -0.019336      0.027308      0.028490
      2.06821     -1.29758     12.13866         0.024350     -0.017689      0.013161
     -1.79852      5.99078      7.18298         0.036078     -0.040276     -0.026789
      3.39339      1.19074      3.40613         0.066384      0.046888     -0.014335
      3.67834      0.90057      6.61121         0.005052      0.005467     -0.002879
      4.55221      3.38611      7.00099         0.002148     -0.010729     -0.000702
     -4.63779     -1.80071      8.16242         0.024766      0.045418     -0.037196
     -1.87883     -0.26040      8.21248         0.110982     -0.065813     -0.011980
     -1.88161     -0.32044     11.38708         0.022259     -0.001490     -0.037517
     -0.70736      5.06831      6.39780        -0.025484      0.033222     -0.015133
     -0.62434      1.98348      6.50085         0.033356     -0.065917      0.035514
     -0.59609      1.99056      3.37544         0.024207     -0.031212     -0.017409
      0.70838     -1.93824      8.22977         0.075684      0.034929      0.005430
      0.73219     -1.94324     11.45347         0.037478     -0.009227     -0.032518
      0.88993     -5.00231      8.31987        -0.012807     -0.027689     -0.024573
      2.06945      0.26808      3.41794        -0.035028     -0.008287     -0.006594
      4.92489      1.86894      6.47798        -0.004694     -0.001916      0.030086
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.21116324 eV

  ML energy  without entropy=     -319.21116324  ML energy(sigma->0) =     -319.21116324

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

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.34625658


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




--------------------------------------- Ionic step      149  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.61232   -15.29253   -14.52672     0.28655    -1.09265     0.09008
  in kB     -31.08927   -30.45246   -28.92747     0.57062    -2.17583     0.17938
  external pressure =      -30.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283553.82 kB
  total pressure  = 283523.66 kB
  Total+kin. 44746.178  348632.447  457192.352  -76020.943  374305.352 -102688.843
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09829      0.24396      6.52255         0.052134     -0.024689      0.006813
     -3.46831      2.63556      9.49568        -0.355758     -0.349951     -0.003383
      1.28295     -2.39394      4.75218        -0.339150      0.093424      0.302768
      0.36809     -2.13236      5.29532         0.182435     -0.020313     -0.127762
      1.32549     -2.34721      3.67234         0.032266     -0.000651     -0.156330
      2.14489     -2.72419      5.32188         0.058560     -0.019457      0.079748
     -5.06041     -1.69184      9.72838         0.022115     -0.026927      0.066950
     -4.26686     -3.35087      7.83077         0.029327     -0.045436     -0.012376
     -3.35102     -0.85164      7.87607        -0.145694     -0.098272     -0.011438
     -1.73711      0.07792      9.80861        -0.015112      0.003508      0.066612
     -1.75540      1.33628      2.45540        -0.020468      0.010098     -0.029288
     -1.71832      1.14406      7.40629         0.044406      0.086748     -0.083784
     -1.07276      1.88987      4.92748        -0.004294      0.000363     -0.018743
     -0.83187      3.54998      6.96402         0.007711     -0.040099      0.008436
     -0.75431     -1.35045      7.75887        -0.188167      0.135196      0.011290
     -0.56171     -1.08147     11.94617        -0.055207      0.043826     -0.002584
     -4.22130      1.78059      9.41171         0.260094      0.422513      0.072219
      0.73080     -3.49793      7.71105         0.005024     -0.001673     -0.019202
      0.80131      5.59825      6.68954         0.024248     -0.015635      0.001549
      0.77878      1.17451      3.10377         0.013876     -0.031215      0.008681
      0.82703     -1.85876      9.84315         0.009493     -0.011531     -0.014979
      0.87049      1.46325      6.71676        -0.108025      0.047492     -0.009850
      1.48939     -4.93774      9.82070         0.005483      0.009246     -0.056213
      1.90290     -1.13250      7.54843        -0.018521     -0.032437      0.015030
      1.89892     -0.49280      4.86462         0.025194     -0.012476      0.011232
     -2.08585      1.05959     12.22587        -0.035924      0.042778      0.045942
      2.06904     -1.29907     12.13880         0.029061     -0.022335      0.017058
     -1.79693      5.98965      7.18280         0.043379     -0.048303     -0.030818
      3.39286      1.19186      3.40423         0.088472      0.057648     -0.011500
      3.67938      0.90113      6.61140        -0.031226     -0.015516     -0.004097
      4.55252      3.38611      7.00063         0.000438     -0.016709      0.000775
     -4.63665     -1.80323      8.16215         0.019773      0.082633     -0.050674
     -1.88040     -0.25955      8.21224         0.182200     -0.103225     -0.020181
     -1.88135     -0.32035     11.38656         0.025449      0.005964     -0.047141
     -0.70565      5.06669      6.39791        -0.048952      0.054388     -0.034348
     -0.62482      1.98271      6.49984         0.035402     -0.089267      0.059521
     -0.59525      1.98906      3.37453         0.024136     -0.037199     -0.019646
      0.70826     -1.93760      8.22893         0.122971      0.031728      0.032829
      0.73243     -1.94342     11.45288         0.070836     -0.017138     -0.037003
      0.88968     -5.00087      8.31905        -0.004474     -0.065598     -0.034470
      2.07111      0.26677      3.41779        -0.061061      0.007072     -0.028545
      4.92521      1.86907      6.47685         0.017553      0.011426      0.056900
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.21178762 eV

  ML energy  without entropy=     -319.21178762  ML energy(sigma->0) =     -319.21178762

      MLFF:  cpu time      0.0119: real time      0.0122
     LOOP+:  cpu time      0.0119: real time      0.0122

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.50138010


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




--------------------------------------- Ionic step      150  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.62580   -15.32320   -14.54333     0.26621    -1.12087     0.08274
  in kB     -31.11610   -30.51352   -28.96056     0.53012    -2.23203     0.16476
  external pressure =      -30.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283553.82 kB
  total pressure  = 283523.62 kB
  Total+kin. 44746.151  348632.386  457192.319  -76020.984  374305.296 -102688.858
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09827      0.24397      6.52196         0.051937     -0.024959     -0.000488
     -3.46750      2.63817      9.49640        -0.343410     -0.309264      0.002303
      1.28021     -2.40215      4.75141        -0.375295     -0.001021      0.298429
      0.36798     -2.13251      5.29522         0.181729     -0.022407     -0.129098
      1.32551     -2.34731      3.67198         0.032504     -0.001155     -0.159888
      2.14472     -2.72470      5.32183         0.056638     -0.024547      0.079782
     -5.06041     -1.69180      9.72842         0.022225     -0.026348      0.067258
     -4.26689     -3.35082      7.83077         0.029020     -0.044977     -0.012431
     -3.35110     -0.85145      7.87617        -0.146368     -0.096540     -0.010529
     -1.73725      0.07810      9.80863        -0.016026      0.004995      0.066702
     -1.75538      1.33633      2.45541        -0.020262      0.010592     -0.029142
     -1.71847      1.14423      7.40642         0.043058      0.088100     -0.082520
     -1.07276      1.88987      4.92748        -0.004386      0.000282     -0.018833
     -0.83200      3.54998      6.96406         0.006604     -0.040217      0.008583
     -0.75435     -1.35044      7.75890        -0.188387      0.134865      0.011368
     -0.56170     -1.08145     11.94616        -0.055037      0.043926     -0.002614
     -4.21961      1.78241      9.41176         0.278237      0.439141      0.074661
      0.73087     -3.49787      7.71083         0.005698     -0.001240     -0.021984
      0.80132      5.59824      6.68953         0.024384     -0.015857      0.001439
      0.77877      1.17470      3.10330         0.013779     -0.029214      0.003626
      0.82701     -1.85877      9.84316         0.009343     -0.011671     -0.014872
      0.87046      1.46342      6.71716        -0.108340      0.049032     -0.005658
      1.48943     -4.93769      9.82069         0.005922      0.009845     -0.056374
      1.90290     -1.13244      7.54844        -0.018541     -0.032268      0.014750
      1.89951     -0.49016      4.86493         0.032035      0.016124      0.014164
     -2.08583      1.05969     12.22573        -0.035688      0.043809      0.044316
      2.06905     -1.29905     12.13882         0.029169     -0.021993      0.017249
     -1.79703      5.98955      7.18309         0.042366     -0.049104     -0.028008
      3.39302      1.19214      3.40357         0.090114      0.060907     -0.019331
      3.67948      0.90118      6.61174        -0.030034     -0.014894     -0.000219
      4.55255      3.38615      7.00064         0.000889     -0.016310      0.000893
     -4.63665     -1.80324      8.16218         0.019711      0.082486     -0.050314
     -1.88039     -0.25950      8.21224         0.182599     -0.103241     -0.020245
     -1.88136     -0.32038     11.38659         0.025404      0.005601     -0.046846
     -0.70574      5.06678      6.39803        -0.049936      0.055302     -0.033025
     -0.62472      1.98269      6.49982         0.036739     -0.089607      0.059272
     -0.59512      1.98901      3.37450         0.025509     -0.037762     -0.019922
      0.70832     -1.93750      8.22894         0.123806      0.032678      0.032925
      0.73245     -1.94342     11.45289         0.071014     -0.017186     -0.036877
      0.88964     -5.00086      8.31906        -0.005159     -0.065726     -0.034436
      2.07111      0.26696      3.41844        -0.060745      0.008801     -0.021297
      4.92518      1.86904      6.47689         0.017182      0.011021      0.057232
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.21236078 eV

  ML energy  without entropy=     -319.21236078  ML energy(sigma->0) =     -319.21236078

      MLFF:  cpu time      0.0101: real time      0.0177
     LOOP+:  cpu time      0.0101: real time      0.0177

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.52519970
    curvature along the dimer direction:  -11.7116
    trial alpha (deg):    3.4648


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




--------------------------------------- Ionic step      151  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.65282   -15.36055   -14.54926     0.22844    -1.12227     0.07382
  in kB     -31.16990   -30.58791   -28.97235     0.45491    -2.23480     0.14700
  external pressure =      -30.24 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 282510.15 kB
  total pressure  = 282479.91 kB
  Total+kin. 36688.072  359075.084  451676.563  -67573.993  378261.094  -88542.315
  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)
 -----------------------------------------------------------------------------------
      2.09827      0.24395      6.52195         0.052002     -0.025311     -0.000973
     -3.46738      2.63859      9.49628        -0.386585     -0.360088     -0.001157
      1.28004     -2.40206      4.75161        -0.364102     -0.004787      0.285730
      0.36801     -2.13253      5.29521         0.174164     -0.019764     -0.124104
      1.32551     -2.34728      3.67201         0.031736     -0.000684     -0.153735
      2.14472     -2.72466      5.32186         0.054301     -0.023775      0.079524
     -5.06041     -1.69180      9.72841         0.022199     -0.026502      0.067508
     -4.26689     -3.35083      7.83077         0.029002     -0.044991     -0.012447
     -3.35109     -0.85147      7.87616        -0.146216     -0.096486     -0.010527
     -1.73722      0.07807      9.80862        -0.015942      0.005010      0.066611
     -1.75538      1.33633      2.45541        -0.020336      0.010598     -0.029209
     -1.71845      1.14420      7.40641         0.043172      0.088524     -0.082583
     -1.07277      1.88987      4.92748        -0.004472      0.000350     -0.018593
     -0.83198      3.54998      6.96404         0.006294     -0.040433      0.008989
     -0.75434     -1.35046      7.75889        -0.188449      0.134807      0.011296
     -0.56170     -1.08145     11.94617        -0.055030      0.043953     -0.002599
     -4.21968      1.78221      9.41184         0.320895      0.488738      0.079206
      0.73086     -3.49788      7.71082         0.005767     -0.001194     -0.022061
      0.80132      5.59823      6.68953         0.024306     -0.015903      0.001461
      0.77877      1.17469      3.10332         0.013918     -0.029256      0.003667
      0.82701     -1.85877      9.84316         0.009348     -0.011652     -0.014922
      0.87046      1.46340      6.71714        -0.108286      0.049135     -0.005601
      1.48943     -4.93769      9.82069         0.005815      0.009807     -0.056578
      1.90290     -1.13246      7.54842        -0.018367     -0.032104      0.014804
      1.89950     -0.49026      4.86490         0.032336      0.018116      0.014833
     -2.08583      1.05968     12.22573        -0.035714      0.043887      0.044303
      2.06905     -1.29904     12.13882         0.029089     -0.022052      0.017167
     -1.79702      5.98957      7.18307         0.042327     -0.049642     -0.028187
      3.39301      1.19214      3.40357         0.090210      0.060926     -0.019231
      3.67948      0.90118      6.61174        -0.030313     -0.015046     -0.000256
      4.55255      3.38615      7.00064         0.000879     -0.016370      0.000879
     -4.63665     -1.80324      8.16218         0.019859      0.082567     -0.050388
     -1.88038     -0.25953      8.21224         0.182324     -0.103244     -0.020077
     -1.88136     -0.32038     11.38659         0.025357      0.005480     -0.046914
     -0.70574      5.06677      6.39803        -0.049630      0.055652     -0.033566
     -0.62471      1.98268      6.49982         0.036689     -0.089914      0.058895
     -0.59512      1.98901      3.37450         0.025718     -0.037895     -0.019985
      0.70832     -1.93751      8.22894         0.123791      0.032561      0.033156
      0.73245     -1.94342     11.45289         0.071071     -0.017182     -0.036853
      0.88963     -5.00087      8.31906        -0.004924     -0.065664     -0.034373
      2.07112      0.26694      3.41843        -0.061557      0.008658     -0.020410
      4.92517      1.86904      6.47688         0.017356      0.011172      0.057299
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.21218428 eV

  ML energy  without entropy=     -319.21218428  ML energy(sigma->0) =     -319.21218428

      MLFF:  cpu time      0.0107: real time      0.0129
     LOOP+:  cpu time      0.0107: real time      0.0129

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.59001056
    dimer rotated by (deg.):    0.6123
    curvature along the dimer direction:  -11.7268


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




--------------------------------------- Ionic step      152  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.35658   -15.09641   -14.55264     0.46360    -1.07159     0.05427
  in kB     -30.58000   -30.06191   -28.97908     0.92318    -2.13389     0.10806
  external pressure =      -29.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283352.90 kB
  total pressure  = 283323.02 kB
  Total+kin. 43235.701  350373.711  456359.657  -74578.216  375054.038 -100202.554
  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)
 -----------------------------------------------------------------------------------
      2.09853      0.24393      6.52253         0.046263     -0.018931      0.007450
     -3.47024      2.63504      9.49668        -0.125652     -0.081543      0.025247
      1.28170     -2.39340      4.75353        -0.254855      0.073412      0.227208
      0.36825     -2.13152      5.29497         0.129424     -0.006055     -0.095223
      1.32564     -2.34742      3.67238         0.026911     -0.002775     -0.111411
      2.14440     -2.72405      5.32307         0.037760     -0.013724      0.071135
     -5.06010     -1.69233      9.72851         0.020939     -0.025243      0.050755
     -4.26641     -3.35129      7.83063         0.027378     -0.039312     -0.012209
     -3.35134     -0.85217      7.87590        -0.111921     -0.077445     -0.009672
     -1.73753      0.07827      9.80869        -0.015291      0.004729      0.050259
     -1.75525      1.33624      2.45497        -0.017367      0.008149     -0.026689
     -1.71858      1.14423      7.40575         0.034506      0.065884     -0.067808
     -1.07267      1.88969      4.92726        -0.002244     -0.001081     -0.018859
     -0.83175      3.54966      6.96402         0.009404     -0.033798      0.005269
     -0.75464     -1.34986      7.75901        -0.152632      0.111211      0.010155
     -0.56166     -1.08121     11.94580        -0.040656      0.035459     -0.003503
     -4.22181      1.78298      9.41256         0.030569      0.154854      0.044212
      0.73076     -3.49786      7.71074         0.003585      0.008250     -0.017236
      0.80162      5.59798      6.68954         0.023014     -0.014490      0.000873
      0.77874      1.17383      3.10374         0.013865     -0.031337      0.006423
      0.82735     -1.85885      9.84304         0.009294     -0.010189     -0.017019
      0.87003      1.46308      6.71683        -0.082133      0.032781     -0.008285
      1.48930     -4.93750      9.82039         0.004333      0.009319     -0.046437
      1.90299     -1.13258      7.54842        -0.011487     -0.024060      0.009855
      1.89960     -0.49287      4.86462         0.021718     -0.013703      0.013163
     -2.08586      1.05968     12.22602        -0.030644      0.033291      0.036657
      2.06929     -1.29941     12.13888         0.021915     -0.020552      0.012291
     -1.79651      5.98929      7.18266         0.035335     -0.037057     -0.020756
      3.39307      1.19225      3.40386         0.064178      0.043207     -0.011023
      3.67946      0.90117      6.61143        -0.029960     -0.014495     -0.003390
      4.55257      3.38606      7.00056        -0.000209     -0.012055      0.000816
     -4.63638     -1.80339      8.16193         0.011999      0.063173     -0.036796
     -1.88005     -0.25975      8.21212         0.145805     -0.078545     -0.018955
     -1.88121     -0.32032     11.38631         0.016000      0.011355     -0.035053
     -0.70552      5.06659      6.39782        -0.037675      0.037432     -0.029317
     -0.62478      1.98227      6.49987         0.021208     -0.069844      0.047696
     -0.59502      1.98868      3.37430         0.018778     -0.032196     -0.014432
      0.70865     -1.93738      8.22889         0.101837      0.019353      0.029809
      0.73272     -1.94350     11.45265         0.062992     -0.013470     -0.028461
      0.88962     -5.00085      8.31879         0.001465     -0.058587     -0.031529
      2.07119      0.26657      3.41767        -0.044551      0.008913     -0.031476
      4.92532      1.86914      6.47685         0.016802      0.009714      0.046269
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.21475724 eV

  ML energy  without entropy=     -319.21475724  ML energy(sigma->0) =     -319.21475724

      MLFF:  cpu time      0.0118: real time      0.0122
     LOOP+:  cpu time      0.0118: real time      0.0122

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.34923340


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




--------------------------------------- Ionic step      153  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.96817   -14.80011   -14.59253     0.73223    -1.03899     0.00154
  in kB     -29.80654   -29.47189   -29.05853     1.45811    -2.06898     0.00306
  external pressure =      -29.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283352.90 kB
  total pressure  = 283323.45 kB
  Total+kin. 43236.475  350374.301  456359.578  -74577.681  375054.103 -100202.659
  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)
 -----------------------------------------------------------------------------------
      2.09889      0.24388      6.52251         0.037484     -0.010332      0.008388
     -3.47312      2.63426      9.49817         0.226823      0.327582      0.069462
      1.27983     -2.39260      4.75556        -0.127393      0.042975      0.113949
      0.36849     -2.13025      5.29444         0.049105      0.015857     -0.046035
      1.32587     -2.34775      3.67244         0.018725     -0.005808     -0.044503
      2.14366     -2.72385      5.32485         0.006509     -0.005207      0.058249
     -5.05963     -1.69307      9.72871         0.019179     -0.022688      0.026503
     -4.26574     -3.35193      7.83042         0.024466     -0.030173     -0.011964
     -3.35182     -0.85296      7.87566        -0.061367     -0.046250     -0.007090
     -1.73814      0.07878      9.80882        -0.015529      0.006544      0.025749
     -1.75501      1.33618      2.45433        -0.012713      0.005227     -0.022793
     -1.71895      1.14449      7.40493         0.019715      0.034676     -0.043906
     -1.07254      1.88941      4.92694         0.000827     -0.003253     -0.019041
     -0.83157      3.54919      6.96402         0.011888     -0.024391      0.000583
     -0.75513     -1.34897      7.75921        -0.099295      0.075103      0.008299
     -0.56159     -1.08083     11.94524        -0.018877      0.022940     -0.004866
     -4.22256      1.78657      9.41383        -0.320942     -0.253490      0.001152
      0.73071     -3.49775      7.71028         0.001438      0.023102     -0.014355
      0.80209      5.59758      6.68953         0.021162     -0.012752     -0.000157
      0.77869      1.17282      3.10369         0.013842     -0.031522      0.003038
      0.82784     -1.85898      9.84287         0.008989     -0.008172     -0.020085
      0.86934      1.46281      6.71693        -0.043271      0.010734     -0.005919
      1.48916     -4.93714      9.81993         0.002620      0.009430     -0.031804
      1.90314     -1.13271      7.54839        -0.000919     -0.011492      0.002065
      1.90063     -0.49297      4.86464         0.016466     -0.015597      0.016043
     -2.08588      1.05981     12.22624        -0.022725      0.019109      0.022728
      2.06965     -1.29991     12.13901         0.011202     -0.017868      0.005152
     -1.79587      5.98874      7.18246         0.023260     -0.020194     -0.005682
      3.39338      1.19284      3.40331         0.027811      0.021593     -0.010327
      3.67957      0.90124      6.61146        -0.028057     -0.012965     -0.002329
      4.55265      3.38597      7.00047        -0.001178     -0.005078      0.000874
     -4.63598     -1.80363      8.16160         0.000264      0.034029     -0.015980
     -1.87954     -0.26005      8.21196         0.091126     -0.041296     -0.016935
     -1.88102     -0.32027     11.38593         0.001787      0.019467     -0.016994
     -0.70532      5.06644      6.39767        -0.020756      0.012096     -0.021814
     -0.62473      1.98162      6.49991        -0.000147     -0.040708      0.029986
     -0.59467      1.98810      3.37396         0.010755     -0.024696     -0.006636
      0.70925     -1.93705      8.22884         0.070268      0.000726      0.025360
      0.73314     -1.94364     11.45231         0.051278     -0.007990     -0.015667
      0.88953     -5.00080      8.31840         0.010380     -0.048060     -0.027194
      2.07131      0.26626      3.41748        -0.019861      0.011642     -0.035865
      4.92549      1.86923      6.47684         0.015664      0.007149      0.030361
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.21640258 eV

  ML energy  without entropy=     -319.21640258  ML energy(sigma->0) =     -319.21640258

      MLFF:  cpu time      0.0118: real time      0.0121
     LOOP+:  cpu time      0.0118: real time      0.0121

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.40897740


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




--------------------------------------- Ionic step      154  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.98764   -14.83437   -14.60996     0.70502    -1.06605    -0.00651
  in kB     -29.84531   -29.54010   -29.09324     1.40392    -2.12286    -0.01297
  external pressure =      -29.49 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283352.90 kB
  total pressure  = 283323.40 kB
  Total+kin. 43236.436  350374.233  456359.543  -74577.735  375054.049 -100202.675
  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)
 -----------------------------------------------------------------------------------
      2.09887      0.24389      6.52191         0.037323     -0.010717      0.001002
     -3.47228      2.63695      9.49886         0.230726      0.360161      0.075159
      1.27706     -2.40080      4.75482        -0.162061     -0.051215      0.108103
      0.36838     -2.13041      5.29434         0.047760      0.015079     -0.046653
      1.32590     -2.34784      3.67209         0.018644     -0.007046     -0.047213
      2.14349     -2.72437      5.32481         0.004265     -0.010545      0.058204
     -5.05963     -1.69302      9.72875         0.019286     -0.022132      0.026866
     -4.26577     -3.35188      7.83043         0.024156     -0.029715     -0.012022
     -3.35190     -0.85277      7.87575        -0.062035     -0.044532     -0.006178
     -1.73827      0.07896      9.80884        -0.016413      0.008043      0.025834
     -1.75499      1.33623      2.45435        -0.012515      0.005724     -0.022660
     -1.71910      1.14466      7.40506         0.018419      0.036132     -0.042660
     -1.07254      1.88940      4.92693         0.000726     -0.003324     -0.019089
     -0.83169      3.54918      6.96406         0.010734     -0.024541      0.000790
     -0.75517     -1.34897      7.75924        -0.099539      0.074777      0.008376
     -0.56158     -1.08081     11.94523        -0.018707      0.023047     -0.004893
     -4.22088      1.78835      9.41389        -0.294862     -0.229440      0.003833
      0.73079     -3.49769      7.71005         0.002113      0.023510     -0.017199
      0.80209      5.59756      6.68953         0.021290     -0.012978     -0.000263
      0.77869      1.17300      3.10322         0.013799     -0.029552     -0.002017
      0.82783     -1.85899      9.84288         0.008838     -0.008312     -0.019986
      0.86931      1.46297      6.71732        -0.043566      0.012289     -0.001728
      1.48920     -4.93709      9.81992         0.003043      0.010023     -0.032016
      1.90314     -1.13267      7.54840        -0.000900     -0.011299      0.001802
      1.90122     -0.49035      4.86494         0.023570      0.013210      0.018776
     -2.08586      1.05991     12.22610        -0.022498      0.020172      0.021102
      2.06966     -1.29988     12.13903         0.011297     -0.017536      0.005328
     -1.79597      5.98865      7.18275         0.022263     -0.021051     -0.002970
      3.39354      1.19312      3.40264         0.029454      0.024879     -0.018150
      3.67967      0.90130      6.61179        -0.026907     -0.012361      0.001557
      4.55269      3.38601      7.00049        -0.000726     -0.004686      0.000989
     -4.63599     -1.80364      8.16163         0.000242      0.033907     -0.015639
     -1.87953     -0.26001      8.21197         0.091451     -0.041292     -0.016955
     -1.88103     -0.32029     11.38596         0.001753      0.019063     -0.016709
     -0.70541      5.06653      6.39779        -0.021696      0.013071     -0.020584
     -0.62462      1.98159      6.49989         0.001153     -0.041118      0.029652
     -0.59455      1.98805      3.37394         0.012144     -0.025272     -0.006917
      0.70931     -1.93696      8.22885         0.071118      0.001679      0.025483
      0.73316     -1.94364     11.45232         0.051469     -0.008040     -0.015538
      0.88949     -5.00079      8.31841         0.009793     -0.048176     -0.027120
      2.07132      0.26644      3.41814        -0.019712      0.013353     -0.028416
      4.92546      1.86920      6.47687         0.015311      0.006760      0.030716
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.21699467 eV

  ML energy  without entropy=     -319.21699467  ML energy(sigma->0) =     -319.21699467

      MLFF:  cpu time      0.0119: real time      0.0121
     LOOP+:  cpu time      0.0119: real time      0.0121

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.43428027
    curvature along the dimer direction:  -11.6592
    trial alpha (deg):    2.7384


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




--------------------------------------- Ionic step      155  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.96208   -14.80350   -14.61162     0.73226    -1.06296    -0.00577
  in kB     -29.79442   -29.47863   -29.09655     1.45817    -2.11670    -0.01149
  external pressure =      -29.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284704.58 kB
  total pressure  = 284675.12 kB
  Total+kin. 42661.842  356336.910  455026.614  -66675.192  377669.224  -85965.533
  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)
 -----------------------------------------------------------------------------------
      2.09887      0.24387      6.52189         0.037377     -0.010737      0.000951
     -3.47253      2.63700      9.49876         0.263536      0.396547      0.079730
      1.27696     -2.40073      4.75494        -0.156632     -0.052133      0.102784
      0.36838     -2.13036      5.29437         0.044312      0.016254     -0.044413
      1.32588     -2.34785      3.67215         0.018134     -0.006817     -0.045112
      2.14348     -2.72434      5.32483         0.002811     -0.010611      0.058049
     -5.05962     -1.69302      9.72875         0.019295     -0.022048      0.026722
     -4.26577     -3.35189      7.83042         0.024125     -0.029718     -0.012010
     -3.35189     -0.85279      7.87574        -0.062106     -0.044260     -0.006043
     -1.73825      0.07894      9.80883        -0.016688      0.008141      0.025788
     -1.75500      1.33623      2.45435        -0.012521      0.005717     -0.022660
     -1.71908      1.14463      7.40505         0.018185      0.036222     -0.042450
     -1.07254      1.88940      4.92693         0.000704     -0.003306     -0.019237
     -0.83168      3.54918      6.96405         0.010807     -0.024566      0.000732
     -0.75516     -1.34898      7.75923        -0.099605      0.074811      0.008380
     -0.56158     -1.08082     11.94524        -0.018644      0.022969     -0.004854
     -4.22060      1.78849      9.41398        -0.327278     -0.266713     -0.000140
      0.73078     -3.49770      7.71004         0.002104      0.023471     -0.017097
      0.80210      5.59756      6.68953         0.021271     -0.012992     -0.000294
      0.77869      1.17299      3.10324         0.013701     -0.029508     -0.001953
      0.82783     -1.85899      9.84288         0.008867     -0.008303     -0.019945
      0.86931      1.46296      6.71731        -0.043387      0.012201     -0.001823
      1.48920     -4.93709      9.81991         0.003011      0.009995     -0.031886
      1.90314     -1.13268      7.54839        -0.000778     -0.011142      0.001794
      1.90123     -0.49043      4.86491         0.023596      0.013666      0.019726
     -2.08586      1.05991     12.22610        -0.022613      0.020089      0.020906
      2.06966     -1.29988     12.13902         0.011371     -0.017484      0.005364
     -1.79596      5.98866      7.18272         0.022258     -0.021081     -0.002980
      3.39353      1.19312      3.40264         0.029375      0.024745     -0.018014
      3.67967      0.90129      6.61179        -0.027065     -0.012460      0.001476
      4.55269      3.38601      7.00048        -0.000718     -0.004710      0.000976
     -4.63599     -1.80364      8.16163         0.000242      0.033738     -0.015679
     -1.87952     -0.26003      8.21196         0.091596     -0.041123     -0.016936
     -1.88102     -0.32030     11.38596         0.001802      0.019179     -0.016686
     -0.70541      5.06653      6.39779        -0.021681      0.012952     -0.020456
     -0.62462      1.98159      6.49988         0.001060     -0.041127      0.029742
     -0.59455      1.98805      3.37394         0.012299     -0.025442     -0.006909
      0.70931     -1.93696      8.22885         0.071030      0.001325      0.025369
      0.73316     -1.94364     11.45232         0.051411     -0.008045     -0.015588
      0.88949     -5.00080      8.31841         0.009909     -0.047974     -0.027245
      2.07132      0.26642      3.41813        -0.019808      0.013475     -0.028760
      4.92546      1.86920      6.47687         0.015334      0.006806      0.030679
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.21684579 eV

  ML energy  without entropy=     -319.21684579  ML energy(sigma->0) =     -319.21684579

      MLFF:  cpu time      0.0101: real time      0.0185
     LOOP+:  cpu time      0.0101: real time      0.0185

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.48276012
    dimer rotated by (deg.):    0.5887
    curvature along the dimer direction:  -11.6707


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




--------------------------------------- Ionic step      156  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.01632   -15.02086   -14.62699     0.51878    -1.03745    -0.10057
  in kB     -29.90243   -29.91146   -29.12715     1.03305    -2.06589    -0.20027
  external pressure =      -29.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283632.68 kB
  total pressure  = 283603.03 kB
  Total+kin. 42981.360  351761.281  456066.445  -72889.458  375767.421  -97271.034
  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)
 -----------------------------------------------------------------------------------
      2.09926      0.24380      6.52254         0.022058     -0.003387      0.005564
     -3.47299      2.63586      9.49920         0.013183      0.088464      0.049079
      1.27829     -2.39204      4.75707        -0.012162      0.006049      0.014383
      0.36887     -2.12963      5.29395        -0.023282      0.036883     -0.001589
      1.32608     -2.34792      3.67221         0.012014     -0.005525      0.014291
      2.14339     -2.72380      5.32594        -0.022577      0.007012      0.046314
     -5.05932     -1.69351      9.72895         0.015328     -0.021450      0.002439
     -4.26532     -3.35237      7.83027         0.019991     -0.018549     -0.010723
     -3.35238     -0.85356      7.87551        -0.008203     -0.015224     -0.005042
     -1.73850      0.07904      9.80902        -0.013679      0.009126      0.001342
     -1.75499      1.33619      2.45393        -0.003827      0.001165     -0.016529
     -1.71900      1.14480      7.40433         0.002991      0.003303     -0.019625
     -1.07248      1.88927      4.92669         0.002819     -0.005583     -0.015017
     -0.83143      3.54884      6.96403         0.010898     -0.013383     -0.001591
     -0.75592     -1.34816      7.75935        -0.030612      0.029399      0.006046
     -0.56167     -1.08053     11.94498         0.004154      0.010801     -0.008399
     -4.22475      1.78659      9.41437        -0.111674     -0.015756      0.024020
      0.73070     -3.49756      7.71000         0.000706      0.025478     -0.011675
      0.80241      5.59733      6.68953         0.015976     -0.011556     -0.001068
      0.77875      1.17221      3.10368         0.006264     -0.027123     -0.001662
      0.82810     -1.85908      9.84268         0.009524     -0.005924     -0.013956
      0.86880      1.46276      6.71694        -0.008813     -0.009457     -0.002951
      1.48912     -4.93694      9.81955        -0.000020      0.009131     -0.015823
      1.90319     -1.13284      7.54840         0.008404     -0.001244     -0.003411
      1.90116     -0.49310      4.86474         0.014918     -0.007359      0.011043
     -2.08602      1.05998     12.22647        -0.010142      0.004581      0.007018
      2.06987     -1.30023     12.13909         0.002389     -0.014322     -0.001279
     -1.79547      5.98840      7.18234         0.012096     -0.008085      0.005482
      3.39368      1.19321      3.40301        -0.001908      0.004549     -0.010980
      3.67945      0.90119      6.61146        -0.013342     -0.003899     -0.001113
      4.55268      3.38591      7.00044        -0.001368      0.001493      0.000564
     -4.63582     -1.80353      8.16137        -0.004822      0.002472      0.002364
     -1.87879     -0.26042      8.21179         0.025131     -0.002705     -0.011256
     -1.88092     -0.32013     11.38567        -0.008542      0.019719     -0.002303
     -0.70536      5.06645      6.39749         0.000314     -0.009958     -0.011870
     -0.62470      1.98110      6.50010        -0.012356     -0.013911      0.006653
     -0.59447      1.98771      3.37378         0.005525     -0.016597     -0.001820
      0.70991     -1.93691      8.22896         0.030960     -0.007465      0.013898
      0.73362     -1.94374     11.45208         0.030650     -0.001341     -0.005655
      0.88956     -5.00107      8.31808         0.010799     -0.026594     -0.019108
      2.07125      0.26620      3.41720         0.004207      0.005505     -0.026050
      4.92565      1.86931      6.47701         0.006028      0.001264      0.009996
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.21815815 eV

  ML energy  without entropy=     -319.21815815  ML energy(sigma->0) =     -319.21815815

      MLFF:  cpu time      0.0113: real time      0.0124
     LOOP+:  cpu time      0.0113: real time      0.0123

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.11530954


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




--------------------------------------- Ionic step      157  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.04032   -15.13563   -14.64504     0.40713    -1.03654    -0.15420
  in kB     -29.95021   -30.14001   -29.16308     0.81073    -2.06409    -0.30706
  external pressure =      -29.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283632.68 kB
  total pressure  = 283602.92 kB
  Total+kin. 42981.312  351761.053  456066.410  -72889.680  375767.423  -97271.141
  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)
 -----------------------------------------------------------------------------------
      2.09945      0.24376      6.52256         0.013964      0.000239      0.004074
     -3.47293      2.63670      9.49974        -0.097897     -0.035633      0.038491
      1.27749     -2.39174      4.75787         0.048786     -0.013510     -0.037927
      0.36908     -2.12931      5.29370        -0.061673      0.048087      0.021936
      1.32619     -2.34800      3.67208         0.008439     -0.005328      0.044971
      2.14325     -2.72378      5.32651        -0.037843      0.013408      0.040079
     -5.05916     -1.69374      9.72907         0.013305     -0.020795     -0.010202
     -4.26510     -3.35260      7.83019         0.017639     -0.012468     -0.010077
     -3.35268     -0.85387      7.87543         0.019661      0.001046     -0.004006
     -1.73868      0.07917      9.80913        -0.012695      0.010478     -0.011479
     -1.75498      1.33619      2.45372         0.000847     -0.000970     -0.013236
     -1.71902      1.14496      7.40402        -0.005797     -0.013154     -0.006881
     -1.07244      1.88920      4.92655         0.003863     -0.006809     -0.012915
     -0.83135      3.54867      6.96403         0.010369     -0.007614     -0.002721
     -0.75633     -1.34774      7.75942         0.005484      0.005290      0.004748
     -0.56171     -1.08038     11.94484         0.016223      0.004443     -0.010244
     -4.22590      1.78660      9.41466        -0.002891      0.107584      0.035969
      0.73070     -3.49747      7.70985         0.000334      0.026737     -0.010284
      0.80258      5.59720      6.68953         0.013256     -0.010922     -0.001549
      0.77878      1.17189      3.10368         0.002272     -0.024807     -0.004131
      0.82823     -1.85913      9.84258         0.009801     -0.004743     -0.010734
      0.86852      1.46274      6.71695         0.009300     -0.020053     -0.001386
      1.48910     -4.93683      9.81935        -0.001400      0.008976     -0.007446
      1.90322     -1.13290      7.54840         0.013311      0.004148     -0.006299
      1.90144     -0.49317      4.86479         0.014098     -0.003050      0.008416
     -2.08610      1.06007     12.22659        -0.003521     -0.003049     -0.001251
      2.06999     -1.30039     12.13913        -0.002244     -0.012459     -0.004658
     -1.79526      5.98822      7.18228         0.006225     -0.001725      0.011352
      3.39383      1.19340      3.40286        -0.017504     -0.004390     -0.011326
      3.67939      0.90116      6.61146        -0.005615      0.000860     -0.000472
      4.55269      3.38587      7.00042        -0.001467      0.004945      0.000401
     -4.63573     -1.80348      8.16125        -0.007545     -0.014107      0.012008
     -1.87839     -0.26061      8.21170        -0.009603      0.017750     -0.008162
     -1.88087     -0.32006     11.38554        -0.013972      0.019854      0.005411
     -0.70538      5.06645      6.39739         0.011382     -0.021526     -0.006646
     -0.62469      1.98083      6.50020        -0.018774      0.000183     -0.005604
     -0.59436      1.98751      3.37369         0.002780     -0.012346      0.000705
      0.71025     -1.93683      8.22903         0.010440     -0.011838      0.007922
      0.73387     -1.94379     11.45195         0.019845      0.002134     -0.000407
      0.88957     -5.00121      8.31791         0.011015     -0.015316     -0.014857
      2.07121      0.26617      3.41705         0.016841      0.002269     -0.020898
      4.92574      1.86935      6.47711         0.000961     -0.001818     -0.000686
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.21839502 eV

  ML energy  without entropy=     -319.21839502  ML energy(sigma->0) =     -319.21839502

      MLFF:  cpu time      0.0119: real time      0.0121
     LOOP+:  cpu time      0.0119: real time      0.0121

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.11347432


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




--------------------------------------- Ionic step      158  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.05457   -15.16412   -14.66283     0.38454    -1.06236    -0.16191
  in kB     -29.97860   -30.19675   -29.19852     0.76574    -2.11552    -0.32242
  external pressure =      -29.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283632.68 kB
  total pressure  = 283602.88 kB
  Total+kin. 42981.284  351760.996  456066.374  -72889.725  375767.371  -97271.156
  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)
 -----------------------------------------------------------------------------------
      2.09944      0.24376      6.52196         0.013857     -0.000153     -0.003294
     -3.47215      2.63940      9.50042        -0.086847      0.004618      0.045057
      1.27470     -2.39992      4.75716         0.014786     -0.108257     -0.044593
      0.36897     -2.12945      5.29360        -0.063335      0.048402      0.021774
      1.32621     -2.34810      3.67174         0.008114     -0.007104      0.042525
      2.14307     -2.72428      5.32648        -0.040389      0.007765      0.039952
     -5.05916     -1.69369      9.72911         0.013417     -0.020216     -0.009854
     -4.26513     -3.35256      7.83019         0.017324     -0.012001     -0.010131
     -3.35275     -0.85369      7.87553         0.018973      0.002802     -0.003071
     -1.73880      0.07934      9.80915        -0.013640      0.011992     -0.011399
     -1.75496      1.33624      2.45374         0.001049     -0.000473     -0.013102
     -1.71916      1.14512      7.40414        -0.007122     -0.011677     -0.005614
     -1.07245      1.88919      4.92655         0.003760     -0.006879     -0.012993
     -0.83147      3.54866      6.96406         0.009221     -0.007762     -0.002515
     -0.75637     -1.34774      7.75945         0.005218      0.004969      0.004814
     -0.56170     -1.08037     11.94483         0.016404      0.004535     -0.010262
     -4.22416      1.78842      9.41473         0.016145      0.124275      0.038059
      0.73077     -3.49742      7.70962         0.001003      0.027154     -0.013081
      0.80258      5.59719      6.68952         0.013379     -0.011151     -0.001662
      0.77878      1.17207      3.10322         0.002246     -0.022860     -0.009180
      0.82822     -1.85914      9.84259         0.009654     -0.004884     -0.010627
      0.86848      1.46290      6.71733         0.009043     -0.018513      0.002780
      1.48914     -4.93678      9.81933        -0.000983      0.009563     -0.007645
      1.90322     -1.13286      7.54840         0.013355      0.004355     -0.006581
      1.90203     -0.49056      4.86509         0.021372      0.025837      0.011036
     -2.08608      1.06017     12.22644        -0.003326     -0.001997     -0.002895
      2.06999     -1.30037     12.13915        -0.002132     -0.012114     -0.004472
     -1.79536      5.98813      7.18257         0.005216     -0.002609      0.014073
      3.39399      1.19369      3.40219        -0.015892     -0.001113     -0.019130
      3.67949      0.90122      6.61179        -0.004495      0.001450      0.003413
      4.55273      3.38591      7.00043        -0.001012      0.005334      0.000513
     -4.63573     -1.80349      8.16128        -0.007558     -0.014272      0.012329
     -1.87838     -0.26057      8.21171        -0.009244      0.017785     -0.008181
     -1.88089     -0.32008     11.38557        -0.013994      0.019481      0.005686
     -0.70547      5.06654      6.39751         0.010458     -0.020579     -0.005411
     -0.62459      1.98081      6.50018        -0.017546     -0.000247     -0.005913
     -0.59423      1.98746      3.37366         0.004192     -0.012956      0.000428
      0.71032     -1.93674      8.22904         0.011284     -0.010964      0.008019
      0.73389     -1.94380     11.45196         0.020025      0.002081     -0.000289
      0.88953     -5.00120      8.31792         0.010503     -0.015397     -0.014821
      2.07122      0.26635      3.41770         0.016921      0.003991     -0.013413
      4.92571      1.86932      6.47714         0.000596     -0.002210     -0.000324
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.21899051 eV

  ML energy  without entropy=     -319.21899051  ML energy(sigma->0) =     -319.21899051

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.13097132
    curvature along the dimer direction:  -11.7173
    trial alpha (deg):    2.7339


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




--------------------------------------- Ionic step      159  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.08267   -15.19750   -14.66316     0.35248    -1.06633    -0.16629
  in kB     -30.03455   -30.26323   -29.19917     0.70191    -2.12340    -0.33114
  external pressure =      -29.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 282678.25 kB
  total pressure  = 282648.42 kB
  Total+kin. 40046.981  355077.045  452821.224  -71175.767  376436.995  -92746.588
  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)
 -----------------------------------------------------------------------------------
      2.09944      0.24375      6.52195         0.013810     -0.000298     -0.003676
     -3.47207      2.63977      9.50036        -0.124850     -0.039972      0.041424
      1.27464     -2.39987      4.75723         0.016290     -0.109564     -0.046476
      0.36895     -2.12937      5.29364        -0.064344      0.048767      0.022434
      1.32618     -2.34813      3.67181         0.008069     -0.006361      0.042694
      2.14305     -2.72427      5.32649        -0.040850      0.008077      0.040103
     -5.05915     -1.69369      9.72911         0.013418     -0.020367     -0.009904
     -4.26512     -3.35256      7.83019         0.017326     -0.012130     -0.010143
     -3.35274     -0.85371      7.87552         0.019130      0.002869     -0.003088
     -1.73878      0.07932      9.80914        -0.013549      0.012009     -0.011418
     -1.75496      1.33624      2.45374         0.001045     -0.000473     -0.013125
     -1.71915      1.14511      7.40414        -0.007139     -0.011563     -0.005566
     -1.07245      1.88919      4.92655         0.003677     -0.006857     -0.012942
     -0.83146      3.54866      6.96405         0.009006     -0.007920     -0.002270
     -0.75636     -1.34775      7.75944         0.005219      0.004922      0.004762
     -0.56170     -1.08037     11.94484         0.016387      0.004576     -0.010258
     -4.22422      1.78822      9.41479         0.053853      0.167953      0.042366
      0.73076     -3.49743      7.70962         0.001102      0.027219     -0.013174
      0.80258      5.59719      6.68952         0.013474     -0.011137     -0.001661
      0.77878      1.17206      3.10324         0.002028     -0.022711     -0.009166
      0.82822     -1.85914      9.84259         0.009662     -0.004874     -0.010688
      0.86849      1.46288      6.71732         0.008969     -0.018480      0.002748
      1.48914     -4.93678      9.81933        -0.001004      0.009547     -0.007644
      1.90322     -1.13287      7.54839         0.013380      0.004322     -0.006506
      1.90204     -0.49063      4.86505         0.021667      0.027029      0.011963
     -2.08608      1.06016     12.22644        -0.003242     -0.002007     -0.002994
      2.06999     -1.30036     12.13915        -0.002195     -0.012187     -0.004542
     -1.79535      5.98814      7.18254         0.005126     -0.002756      0.014112
      3.39398      1.19368      3.40219        -0.015744     -0.001054     -0.019079
      3.67949      0.90122      6.61179        -0.004503      0.001443      0.003380
      4.55273      3.38591      7.00043        -0.001016      0.005306      0.000509
     -4.63573     -1.80349      8.16128        -0.007524     -0.014137      0.012371
     -1.87837     -0.26059      8.21170        -0.009408      0.017771     -0.008149
     -1.88088     -0.32009     11.38557        -0.014087      0.019381      0.005674
     -0.70547      5.06654      6.39750         0.010525     -0.020401     -0.005568
     -0.62459      1.98080      6.50018        -0.017268     -0.000335     -0.006111
     -0.59423      1.98745      3.37366         0.004328     -0.013000      0.000363
      0.71032     -1.93675      8.22904         0.011279     -0.010889      0.008159
      0.73389     -1.94380     11.45196         0.020101      0.002085     -0.000255
      0.88953     -5.00121      8.31792         0.010269     -0.015508     -0.014767
      2.07122      0.26633      3.41769         0.016981      0.003894     -0.013547
      4.92571      1.86932      6.47714         0.000600     -0.002192     -0.000346
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.21894211 eV

  ML energy  without entropy=     -319.21894211  ML energy(sigma->0) =     -319.21894211

      MLFF:  cpu time      0.0101: real time      0.0152
     LOOP+:  cpu time      0.0101: real time      0.0152

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.18139233
    alpha smaller than MINROT, no rotation 


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




--------------------------------------- Ionic step      160  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.01462   -15.12007   -14.62856     0.43486    -0.99598    -0.18148
  in kB     -29.89905   -30.10902   -29.13028     0.86596    -1.98333    -0.36138
  external pressure =      -29.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283632.68 kB
  total pressure  = 283602.96 kB
  Total+kin. 42981.364  351761.084  456066.442  -72889.625  375767.503  -97271.195
  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)
 -----------------------------------------------------------------------------------
      2.09993      0.24370      6.52265        -0.002879      0.002474      0.000494
     -3.47422      2.63740      9.50106        -0.072343     -0.007647      0.040702
      1.27702     -2.39148      4.75848         0.057682     -0.012332     -0.040122
      0.36850     -2.12816      5.29364        -0.062973      0.047211      0.022063
      1.32646     -2.34821      3.67254         0.007781     -0.006270      0.049993
      2.14251     -2.72355      5.32790        -0.043904      0.014309      0.036306
     -5.05874     -1.69436      9.72911         0.007455     -0.018693     -0.017112
     -4.26453     -3.35311      7.82993         0.012067     -0.001154     -0.007093
     -3.35282     -0.85431      7.87527         0.037873      0.014392     -0.001542
     -1.73912      0.07951      9.80912        -0.013232      0.014288     -0.019536
     -1.75495      1.33618      2.45323         0.010499     -0.004364     -0.005702
     -1.71913      1.14501      7.40347        -0.017834     -0.024381      0.004581
     -1.07234      1.88900      4.92618         0.003171     -0.007831     -0.003379
     -0.83110      3.54830      6.96399         0.008728     -0.000016     -0.004359
     -0.75685     -1.34705      7.75959         0.056846     -0.026497      0.004900
     -0.56154     -1.08009     11.94450         0.024208      0.001959     -0.015515
     -4.22760      1.78813      9.41557        -0.027602      0.078349      0.032991
      0.73069     -3.49695      7.70950         0.001972     -0.001021     -0.006532
      0.80301      5.59687      6.68951         0.004015     -0.010961     -0.002538
      0.77886      1.17108      3.10362        -0.010136     -0.017116     -0.008011
      0.82857     -1.85928      9.84229         0.011916     -0.003423      0.005791
      0.86824      1.46242      6.71693         0.016158     -0.025538     -0.001220
      1.48905     -4.93655      9.81895        -0.004898      0.007027      0.002586
      1.90345     -1.13293      7.54831         0.015898      0.005386     -0.004822
      1.90203     -0.49332      4.86498         0.015304      0.003490     -0.007400
     -2.08625      1.06015     12.22674         0.007707     -0.009901     -0.012906
      2.07012     -1.30081     12.13913         0.002529     -0.006362     -0.002759
     -1.79487      5.98793      7.18235         0.006074     -0.004559      0.005756
      3.39380      1.19362      3.40248        -0.017992     -0.004756     -0.013133
      3.67922      0.90114      6.61145         0.014641      0.012056      0.000218
      4.55269      3.38590      7.00040         0.000051      0.005869     -0.000591
     -4.63571     -1.80360      8.16124         0.003775     -0.034211      0.009649
     -1.87796     -0.26064      8.21146        -0.047212      0.031965      0.000675
     -1.88100     -0.31968     11.38542        -0.004876      0.003978      0.005063
     -0.70525      5.06616      6.39715         0.023127     -0.026426      0.007439
     -0.62494      1.98045      6.50027        -0.008795      0.008184     -0.021289
     -0.59416      1.98704      3.37356         0.003227     -0.007060     -0.004024
      0.71090     -1.93689      8.22924        -0.019935     -0.000201     -0.011128
      0.73452     -1.94384     11.45177        -0.007931      0.004783     -0.001234
      0.88974     -5.00162      8.31746        -0.002654      0.020021     -0.003275
      2.07140      0.26615      3.41654         0.023065     -0.011607      0.003372
      4.92588      1.86938      6.47723        -0.010573     -0.003417     -0.017361
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.21901857 eV

  ML energy  without entropy=     -319.21901857  ML energy(sigma->0) =     -319.21901857

      MLFF:  cpu time      0.0102: real time      0.0141
     LOOP+:  cpu time      0.0102: real time      0.0141

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.08938045


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




--------------------------------------- Ionic step      161  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.96556   -15.09059   -14.59768     0.48483    -0.92187    -0.23127
  in kB     -29.80134   -30.05032   -29.06878     0.96546    -1.83575    -0.46053
  external pressure =      -29.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283632.68 kB
  total pressure  = 283603.04 kB
  Total+kin. 42981.461  351761.143  456066.504  -72889.525  375767.651  -97271.294
  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)
 -----------------------------------------------------------------------------------
      2.10080      0.24360      6.52280        -0.033689      0.006469     -0.006044
     -3.47657      2.63867      9.50347        -0.025667      0.043302      0.044812
      1.27618     -2.39100      4.75959         0.073862     -0.010201     -0.044091
      0.36744     -2.12606      5.29353        -0.065254      0.045608      0.022252
      1.32696     -2.34858      3.67338         0.006556     -0.007987      0.059197
      2.14116     -2.72313      5.33043        -0.054972      0.015973      0.029383
     -5.05797     -1.69550      9.72918        -0.003206     -0.014859     -0.029786
     -4.26349     -3.35404      7.82945         0.001914      0.019357     -0.001660
     -3.35309     -0.85511      7.87496         0.070949      0.038655      0.002892
     -1.73993      0.08014      9.80911        -0.014190      0.021208     -0.034243
     -1.75490      1.33617      2.45234         0.028162     -0.010580      0.008072
     -1.71934      1.14510      7.40247        -0.039881     -0.044958      0.025552
     -1.07216      1.88863      4.92551         0.001888     -0.009701      0.013999
     -0.83063      3.54763      6.96393         0.005736      0.013832     -0.007346
     -0.75780     -1.34580      7.75990         0.150402     -0.084709      0.004811
     -0.56124     -1.07957     11.94388         0.038703     -0.002526     -0.025078
     -4.23071      1.79092      9.41724        -0.072787      0.025170      0.027515
      0.73068     -3.49602      7.70885         0.004923     -0.051387      0.000184
      0.80379      5.59625      6.68946        -0.012782     -0.010991     -0.004345
      0.77900      1.16960      3.10351        -0.032842     -0.003060     -0.015085
      0.82917     -1.85954      9.84176         0.015765     -0.001007      0.036061
      0.86773      1.46183      6.71691         0.028667     -0.035529     -0.000914
      1.48895     -4.93604      9.81824        -0.011256      0.003470      0.020804
      1.90387     -1.13300      7.54815         0.020613      0.007655     -0.002128
      1.90312     -0.49359      4.86533         0.017466      0.015337     -0.036113
     -2.08654      1.06030     12.22702         0.028382     -0.022563     -0.034342
      2.07036     -1.30156     12.13912         0.011300      0.004793      0.000746
     -1.79415      5.98741      7.18248         0.005786     -0.009760     -0.004454
      3.39376      1.19402      3.40178        -0.018875     -0.005425     -0.016424
      3.67892      0.90110      6.61144         0.051658      0.032508      0.001489
      4.55269      3.38593      7.00037         0.002825      0.007572     -0.002409
     -4.63567     -1.80383      8.16123         0.024391     -0.070766      0.005392
     -1.87717     -0.26069      8.21102        -0.116136      0.058430      0.017020
     -1.88123     -0.31898     11.38521         0.011678     -0.024987      0.004406
     -0.70501      5.06562      6.39672         0.044523     -0.035363      0.033188
     -0.62539      1.97975      6.50039         0.009538      0.022886     -0.049954
     -0.59380      1.98619      3.37333         0.004052      0.002583     -0.012678
      0.71208     -1.93700      8.22961        -0.074705      0.020808     -0.045786
      0.73569     -1.94393     11.45144        -0.058588      0.009506     -0.002832
      0.89006     -5.00238      8.31663        -0.027762      0.084372      0.018173
      2.07175      0.26613      3.41560         0.034527     -0.036852      0.047502
      4.92613      1.86945      6.47745        -0.031673     -0.006282     -0.047739
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.21946522 eV

  ML energy  without entropy=     -319.21946522  ML energy(sigma->0) =     -319.21946522

      MLFF:  cpu time      0.0108: real time      0.0128
     LOOP+:  cpu time      0.0108: real time      0.0128

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.17268290


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




--------------------------------------- Ionic step      162  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.98048   -15.11880   -14.61595     0.46214    -0.94735    -0.23852
  in kB     -29.83106   -30.10649   -29.10515     0.92027    -1.88648    -0.47497
  external pressure =      -29.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283632.68 kB
  total pressure  = 283603.00 kB
  Total+kin. 42981.432  351761.086  456066.467  -72889.571  375767.600  -97271.309
  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)
 -----------------------------------------------------------------------------------
      2.10079      0.24360      6.52220        -0.033715      0.006089     -0.013355
     -3.47579      2.64137      9.50415        -0.014483      0.084173      0.051353
      1.27339     -2.39918      4.75888         0.039090     -0.104748     -0.050112
      0.36734     -2.12620      5.29343        -0.066450      0.045815      0.021818
      1.32698     -2.34867      3.67304         0.006228     -0.009915      0.056582
      2.14098     -2.72363      5.33040        -0.057464      0.010215      0.029252
     -5.05797     -1.69546      9.72921        -0.003086     -0.014270     -0.029429
     -4.26352     -3.35400      7.82946         0.001602      0.019837     -0.001715
     -3.35316     -0.85493      7.87506         0.070257      0.040385      0.003822
     -1.74005      0.08031      9.80913        -0.015117      0.022707     -0.034158
     -1.75488      1.33621      2.45235         0.028375     -0.010080      0.008205
     -1.71948      1.14526      7.40259        -0.041169     -0.043480      0.026785
     -1.07217      1.88863      4.92550         0.001792     -0.009774      0.013914
     -0.83075      3.54763      6.96396         0.004597      0.013691     -0.007154
     -0.75783     -1.34580      7.75993         0.150119     -0.085023      0.004866
     -0.56123     -1.07956     11.94387         0.038880     -0.002431     -0.025097
     -4.22897      1.79273      9.41732        -0.053805      0.041448      0.029569
      0.73076     -3.49596      7.70862         0.005571     -0.050914     -0.002628
      0.80379      5.59623      6.68946        -0.012653     -0.011215     -0.004459
      0.77900      1.16978      3.10305        -0.032815     -0.001159     -0.020138
      0.82916     -1.85955      9.84177         0.015613     -0.001154      0.036166
      0.86770      1.46199      6.71729         0.028376     -0.033967      0.003245
      1.48899     -4.93599      9.81823        -0.010837      0.004057      0.020583
      1.90387     -1.13295      7.54815         0.020652      0.007850     -0.002431
      1.90372     -0.49098      4.86563         0.024848      0.044347     -0.033987
     -2.08652      1.06040     12.22688         0.028560     -0.021486     -0.035953
      2.07037     -1.30153     12.13914         0.011412      0.005139      0.000933
     -1.79425      5.98732      7.18277         0.004773     -0.010582     -0.001707
      3.39391      1.19430      3.40111        -0.017289     -0.002139     -0.024254
      3.67902      0.90115      6.61177         0.052781      0.033113      0.005410
      4.55273      3.38597      7.00038         0.003281      0.007966     -0.002297
     -4.63567     -1.80384      8.16127         0.024380     -0.070940      0.005708
     -1.87716     -0.26065      8.21102        -0.115784      0.058466      0.016999
     -1.88124     -0.31900     11.38524         0.011662     -0.025368      0.004686
     -0.70510      5.06570      6.39684         0.043586     -0.034426      0.034419
     -0.62529      1.97972      6.50036         0.010739      0.022435     -0.050240
     -0.59368      1.98614      3.37331         0.005453      0.001972     -0.012949
      0.71214     -1.93691      8.22963        -0.073828      0.021669     -0.045698
      0.73570     -1.94393     11.45144        -0.058404      0.009450     -0.002713
      0.89002     -5.00237      8.31664        -0.028228      0.084212      0.018202
      2.07176      0.26631      3.41625         0.034564     -0.035271      0.055313
      4.92610      1.86942      6.47749        -0.032067     -0.006698     -0.047355
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.22006913 eV

  ML energy  without entropy=     -319.22006913  ML energy(sigma->0) =     -319.22006913

      MLFF:  cpu time      0.0119: real time      0.0121
     LOOP+:  cpu time      0.0119: real time      0.0121

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.17259271
    curvature along the dimer direction:  -11.7321
    trial alpha (deg):    2.9492


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




--------------------------------------- Ionic step      163  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.00980   -15.15449   -14.61616     0.42762    -0.95187    -0.24452
  in kB     -29.88945   -30.17756   -29.10558     0.85153    -1.89549    -0.48693
  external pressure =      -29.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 282741.99 kB
  total pressure  = 282712.27 kB
  Total+kin. 39115.128  357111.979  451909.705  -69195.924  376923.436  -90331.828
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10079      0.24359      6.52219        -0.033906      0.005910     -0.013921
     -3.47571      2.64176      9.50409        -0.055621      0.036314      0.047435
      1.27331     -2.39911      4.75898         0.043290     -0.107029     -0.054366
      0.36734     -2.12612      5.29346        -0.069302      0.046815      0.023631
      1.32696     -2.34871      3.67309         0.006017     -0.009106      0.057893
      2.14097     -2.72362      5.33041        -0.058465      0.010793      0.029244
     -5.05796     -1.69545      9.72921        -0.003087     -0.014432     -0.029531
     -4.26352     -3.35400      7.82945         0.001598      0.019673     -0.001732
     -3.35316     -0.85495      7.87505         0.070449      0.040484      0.003798
     -1.74003      0.08028      9.80912        -0.015018      0.022736     -0.034187
     -1.75488      1.33621      2.45235         0.028319     -0.010085      0.008157
     -1.71947      1.14524      7.40258        -0.041255     -0.043412      0.026902
     -1.07217      1.88863      4.92550         0.001689     -0.009751      0.014007
     -0.83074      3.54762      6.96395         0.004360      0.013480     -0.006879
     -0.75783     -1.34581      7.75991         0.150186     -0.085081      0.004824
     -0.56123     -1.07956     11.94387         0.038886     -0.002395     -0.025087
     -4.22903      1.79252      9.41737        -0.013054      0.088370      0.034260
      0.73075     -3.49597      7.70861         0.005707     -0.051005     -0.002702
      0.80379      5.59623      6.68946        -0.012554     -0.011210     -0.004459
      0.77900      1.16977      3.10307        -0.033179     -0.000918     -0.020083
      0.82916     -1.85955      9.84177         0.015631     -0.001131      0.036092
      0.86770      1.46198      6.71728         0.028425     -0.034028      0.003208
      1.48899     -4.93599      9.81822        -0.010860      0.004035      0.020687
      1.90387     -1.13297      7.54814         0.020734      0.007877     -0.002415
      1.90373     -0.49105      4.86557         0.025039      0.045278     -0.031818
     -2.08652      1.06040     12.22688         0.028751     -0.021598     -0.036166
      2.07037     -1.30153     12.13914         0.011342      0.005064      0.000856
     -1.79424      5.98733      7.18274         0.004742     -0.010850     -0.001708
      3.39390      1.19430      3.40111        -0.017107     -0.002086     -0.024166
      3.67902      0.90115      6.61177         0.052738      0.033057      0.005381
      4.55273      3.38597      7.00038         0.003271      0.007901     -0.002304
     -4.63567     -1.80384      8.16126         0.024395     -0.070792      0.005788
     -1.87715     -0.26067      8.21102        -0.115951      0.058441      0.017026
     -1.88124     -0.31901     11.38523         0.011530     -0.025451      0.004682
     -0.70510      5.06570      6.39683         0.043607     -0.034114      0.034326
     -0.62529      1.97972      6.50036         0.011038      0.022430     -0.050531
     -0.59368      1.98614      3.37331         0.005764      0.001867     -0.013047
      0.71215     -1.93692      8.22962        -0.073966      0.021750     -0.045493
      0.73570     -1.94393     11.45145        -0.058332      0.009468     -0.002679
      0.89002     -5.00238      8.31664        -0.028698      0.084247      0.018262
      2.07175      0.26629      3.41626         0.034777     -0.034928      0.054251
      4.92609      1.86942      6.47749        -0.031932     -0.006584     -0.047436
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.22006748 eV

  ML energy  without entropy=     -319.22006748  ML energy(sigma->0) =     -319.22006748

      MLFF:  cpu time      0.0119: real time      0.0122
     LOOP+:  cpu time      0.0119: real time      0.0122

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.17267840
    alpha smaller than MINROT, no rotation 


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




--------------------------------------- Ionic step      164  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.95527   -15.07122   -14.57855     0.51532    -0.89499    -0.24419
  in kB     -29.78085   -30.01175   -29.03068     1.02618    -1.78222    -0.48627
  external pressure =      -29.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283632.68 kB
  total pressure  = 283603.07 kB
  Total+kin. 42981.482  351761.181  456066.542  -72889.465  375767.705  -97271.320
  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)
 -----------------------------------------------------------------------------------
      2.10121      0.24356      6.52288        -0.045348      0.007716     -0.009287
     -3.47790      2.63944      9.50487        -0.006869      0.062834      0.045796
      1.27587     -2.39075      4.76010         0.067017     -0.005566     -0.035003
      0.36674     -2.12484      5.29351        -0.057238      0.042229      0.016802
      1.32725     -2.34879      3.67395         0.006910     -0.008744      0.057192
      2.14032     -2.72287      5.33186        -0.056536      0.015537      0.027530
     -5.05756     -1.69615      9.72915        -0.007492     -0.013299     -0.031658
     -4.26292     -3.35451      7.82919        -0.002036      0.026112      0.000741
     -3.35309     -0.85547      7.87480         0.077935      0.044831      0.004504
     -1.74040      0.08051      9.80903        -0.014547      0.023843     -0.037466
     -1.75481      1.33613      2.45187         0.033883     -0.012619      0.012920
     -1.71954      1.14505      7.40197        -0.047064     -0.049204      0.031184
     -1.07206      1.88842      4.92517         0.001064     -0.010156      0.020994
     -0.83037      3.54730      6.96388         0.004348      0.017091     -0.007978
     -0.75801     -1.34529      7.76007         0.179996     -0.102435      0.005276
     -0.56099     -1.07930     11.94349         0.041562     -0.002575     -0.028844
     -4.23253      1.79248      9.41820        -0.090396      0.004575      0.025544
      0.73069     -3.49561      7.70850         0.006305     -0.071660      0.002597
      0.80418      5.59589      6.68943        -0.018294     -0.010400     -0.005017
      0.77901      1.16879      3.10342        -0.039983      0.001580     -0.017603
      0.82953     -1.85968      9.84154         0.017487     -0.000114      0.045746
      0.86751      1.46145      6.71689         0.030529     -0.037668     -0.001098
      1.48888     -4.93576      9.81789        -0.014082      0.001722      0.027226
      1.90414     -1.13301      7.54806         0.021714      0.007184     -0.000046
      1.90374     -0.49370      4.86545         0.018634      0.019954     -0.047036
     -2.08663      1.06034     12.22710         0.035851     -0.025996     -0.041573
      2.07052     -1.30196     12.13912         0.016168      0.009337      0.003020
     -1.79376      5.98711      7.18254         0.006602     -0.013024     -0.009811
      3.39369      1.19423      3.40137        -0.016531     -0.004136     -0.017727
      3.67886      0.90114      6.61143         0.063245      0.038371      0.002130
      4.55270      3.38597      7.00034         0.004013      0.007257     -0.003289
     -4.63560     -1.80409      8.16124         0.034432     -0.082224      0.000798
     -1.87698     -0.26060      8.21081        -0.136167      0.062690      0.023546
     -1.88133     -0.31865     11.38510         0.020119     -0.038867      0.002147
     -0.70479      5.06525      6.39655         0.051119     -0.035857      0.042208
     -0.62562      1.97941      6.50035         0.019011      0.026623     -0.059689
     -0.59360      1.98573      3.37318         0.004007      0.007161     -0.017127
      0.71256     -1.93702      8.22973        -0.093026      0.029627     -0.058251
      0.73620     -1.94396     11.45125        -0.078073      0.010314     -0.002962
      0.89017     -5.00262      8.31622        -0.038070      0.109175      0.027503
      2.07200      0.26604      3.41519         0.036068     -0.046622      0.064774
      4.92620      1.86947      6.47748        -0.036267     -0.004600     -0.058714
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.21972387 eV

  ML energy  without entropy=     -319.21972387  ML energy(sigma->0) =     -319.21972387

      MLFF:  cpu time      0.0101: real time      0.0166
     LOOP+:  cpu time      0.0101: real time      0.0166

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.20716929


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




--------------------------------------- Ionic step      165  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.93742   -15.03866   -14.54619     0.56622    -0.84983    -0.26593
  in kB     -29.74531   -29.94691   -28.96625     1.12753    -1.69229    -0.52956
  external pressure =      -29.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283632.68 kB
  total pressure  = 283603.12 kB
  Total+kin. 42981.517  351761.246  456066.606  -72889.363  375767.795  -97271.363
  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)
 -----------------------------------------------------------------------------------
      2.10188      0.24348      6.52300        -0.064949      0.009780     -0.014731
     -3.48012      2.64074      9.50720         0.024634      0.095461      0.047485
      1.27536     -2.39034      4.76097         0.055544      0.002234     -0.019751
      0.36556     -2.12278      5.29349        -0.043741      0.036525      0.007667
      1.32772     -2.34915      3.67490         0.007497     -0.010027      0.053860
      2.13891     -2.72243      5.33426        -0.059210      0.014836      0.024372
     -5.05687     -1.69724      9.72911        -0.014676     -0.010680     -0.034815
     -4.26197     -3.35529      7.82876        -0.008664      0.037397      0.004771
     -3.35309     -0.85607      7.87454         0.089624      0.055162      0.007193
     -1.74118      0.08115      9.80890        -0.015133      0.028243     -0.042875
     -1.75467      1.33608      2.45109         0.043502     -0.016046      0.021065
     -1.71986      1.14498      7.40115        -0.059145     -0.056374      0.040650
     -1.07189      1.88806      4.92460        -0.000328     -0.010923      0.032727
     -0.82992      3.54674      6.96380         0.002020      0.022552     -0.009036
     -0.75836     -1.34444      7.76037         0.229572     -0.132214      0.005959
     -0.56059     -1.07883     11.94284         0.046338     -0.002650     -0.035138
     -4.23560      1.79509      9.41981        -0.119941     -0.029801      0.022221
      0.73070     -3.49493      7.70791         0.008596     -0.105565      0.006593
      0.80485      5.59530      6.68938        -0.027510     -0.009382     -0.006148
      0.77903      1.16744      3.10328        -0.051982      0.009363     -0.021819
      0.83013     -1.85993      9.84117         0.020375      0.001386      0.062044
      0.86715      1.46080      6.71686         0.033658     -0.041259     -0.001406
      1.48876     -4.93528      9.81731        -0.018812     -0.001213      0.037961
      1.90459     -1.13305      7.54791         0.023559      0.006393      0.003450
      1.90479     -0.49390      4.86565         0.020577      0.027661     -0.065307
     -2.08680      1.06040     12.22724         0.048465     -0.031825     -0.053772
      2.07078     -1.30263     12.13912         0.024367      0.016975      0.006856
     -1.79309      5.98661      7.18265         0.007974     -0.018503     -0.018796
      3.39359      1.19457      3.40069        -0.012602     -0.001973     -0.019913
      3.67875      0.90121      6.61142         0.082720      0.048227      0.003207
      4.55271      3.38603      7.00030         0.006008      0.006738     -0.004771
     -4.63548     -1.80454      8.16125         0.051281     -0.101393     -0.006903
     -1.87665     -0.26045      8.21046        -0.169862      0.069963      0.034546
     -1.88150     -0.31810     11.38492         0.034252     -0.062159     -0.001669
     -0.70443      5.06464      6.39627         0.062175     -0.036683      0.057355
     -0.62600      1.97885      6.50029         0.034953      0.032938     -0.076047
     -0.59327      1.98497      3.37293         0.003937      0.014842     -0.024605
      0.71338     -1.93705      8.22992        -0.123555      0.044358     -0.079140
      0.73707     -1.94400     11.45094        -0.110767      0.011628     -0.003219
      0.89037     -5.00303      8.31553        -0.055439      0.150743      0.043290
      2.07243      0.26590      3.41450         0.038687     -0.062972      0.093690
      4.92632      1.86951      6.47752        -0.044001     -0.001766     -0.077100
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.21989111 eV

  ML energy  without entropy=     -319.21989111  ML energy(sigma->0) =     -319.21989111

      MLFF:  cpu time      0.0101: real time      0.0140
     LOOP+:  cpu time      0.0101: real time      0.0140

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.26498938


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




--------------------------------------- Ionic step      166  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.95280   -15.06679   -14.56478     0.54358    -0.87523    -0.27283
  in kB     -29.77594   -30.00293   -29.00325     1.08245    -1.74288    -0.54329
  external pressure =      -29.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283632.68 kB
  total pressure  = 283603.08 kB
  Total+kin. 42981.487  351761.190  456066.569  -72889.408  375767.744  -97271.377
  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)
 -----------------------------------------------------------------------------------
      2.10187      0.24349      6.52240        -0.064921      0.009406     -0.022008
     -3.47934      2.64344      9.50788         0.036021      0.136868      0.053942
      1.27257     -2.39852      4.76026         0.020028     -0.092121     -0.025134
      0.36546     -2.12292      5.29339        -0.044557      0.036433      0.006962
      1.32774     -2.34925      3.67456         0.007205     -0.011974      0.051080
      2.13874     -2.72294      5.33422        -0.061629      0.009043      0.024259
     -5.05687     -1.69719      9.72915        -0.014549     -0.010080     -0.034454
     -4.26200     -3.35524      7.82876        -0.008972      0.037887      0.004713
     -3.35317     -0.85589      7.87463         0.088930      0.056871      0.008117
     -1.74130      0.08132      9.80892        -0.016043      0.029728     -0.042786
     -1.75465      1.33613      2.45110         0.043723     -0.015544      0.021199
     -1.72000      1.14515      7.40127        -0.060405     -0.054904      0.041857
     -1.07189      1.88805      4.92460        -0.000419     -0.010999      0.032636
     -0.83004      3.54673      6.96383         0.000893      0.022420     -0.008861
     -0.75840     -1.34444      7.76040         0.229280     -0.132526      0.006004
     -0.56058     -1.07882     11.94283         0.046511     -0.002552     -0.035159
     -4.23386      1.79691      9.41989        -0.101031     -0.013865      0.024268
      0.73077     -3.49488      7.70768         0.009228     -0.105055      0.003769
      0.80486      5.59528      6.68937        -0.027375     -0.009603     -0.006263
      0.77903      1.16762      3.10281        -0.051919      0.011231     -0.026873
      0.83012     -1.85994      9.84118         0.020220      0.001235      0.062146
      0.86712      1.46096      6.71725         0.033339     -0.039683      0.002748
      1.48880     -4.93523      9.81730        -0.018390     -0.000625      0.037723
      1.90459     -1.13300      7.54791         0.023592      0.006576      0.003126
      1.90538     -0.49129      4.86595         0.028024      0.056753     -0.063508
     -2.08678      1.06050     12.22710         0.048631     -0.030729     -0.055359
      2.07078     -1.30260     12.13913         0.024478      0.017323      0.007043
     -1.79318      5.98652      7.18293         0.006960     -0.019275     -0.016026
      3.39375      1.19485      3.40002        -0.011037      0.001323     -0.027779
      3.67885      0.90126      6.61176         0.083843      0.048840      0.007157
      4.55275      3.38606      7.00031         0.006465      0.007136     -0.004659
     -4.63549     -1.80454      8.16128         0.051267     -0.101572     -0.006589
     -1.87664     -0.26041      8.21047        -0.169511      0.069996      0.034520
     -1.88152     -0.31812     11.38495         0.034240     -0.062546     -0.001383
     -0.70452      5.06473      6.39639         0.061226     -0.035757      0.058587
     -0.62589      1.97883      6.50027         0.036141      0.032477     -0.076313
     -0.59314      1.98492      3.37290         0.005323      0.014234     -0.024868
      0.71345     -1.93696      8.22993        -0.122655      0.045216     -0.079059
      0.73708     -1.94401     11.45095        -0.110580      0.011569     -0.003099
      0.89033     -5.00302      8.31554        -0.055882      0.150526      0.043311
      2.07244      0.26608      3.41515         0.038716     -0.061486      0.101714
      4.92629      1.86948      6.47756        -0.044412     -0.002197     -0.076702
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.22050243 eV

  ML energy  without entropy=     -319.22050243  ML energy(sigma->0) =     -319.22050243

      MLFF:  cpu time      0.0113: real time      0.0123
     LOOP+:  cpu time      0.0113: real time      0.0123

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.26489354
    curvature along the dimer direction:  -11.7441
    trial alpha (deg):    3.1597


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




--------------------------------------- Ionic step      167  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.98318   -15.10451   -14.56521     0.50672    -0.88002    -0.28033
  in kB     -29.83644   -30.07804   -29.00412     1.00904    -1.75242    -0.55824
  external pressure =      -29.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 282783.11 kB
  total pressure  = 282753.47 kB
  Total+kin. 38170.930  358937.240  451152.246  -67302.629  377417.370  -88002.262
  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)
 -----------------------------------------------------------------------------------
      2.10188      0.24347      6.52239        -0.065215      0.009204     -0.022700
     -3.47925      2.64385      9.50781        -0.007991      0.086051      0.049757
      1.27246     -2.39844      4.76038         0.026810     -0.095299     -0.031695
      0.36548     -2.12286      5.29341        -0.049159      0.038064      0.009871
      1.32772     -2.34929      3.67461         0.006819     -0.011125      0.053533
      2.13872     -2.72293      5.33424        -0.063144      0.009850      0.024101
     -5.05687     -1.69719      9.72915        -0.014554     -0.010253     -0.034577
     -4.26200     -3.35525      7.82876        -0.008982      0.037699      0.004694
     -3.35316     -0.85590      7.87462         0.089149      0.056990      0.008087
     -1.74128      0.08130      9.80892        -0.015935      0.029765     -0.042827
     -1.75465      1.33613      2.45110         0.043625     -0.015554      0.021131
     -1.71998      1.14513      7.40126        -0.060536     -0.054854      0.042019
     -1.07189      1.88805      4.92460        -0.000540     -0.010974      0.032771
     -0.83003      3.54673      6.96382         0.000633      0.022162     -0.008554
     -0.75839     -1.34445      7.76039         0.229389     -0.132593      0.005969
     -0.56058     -1.07882     11.94283         0.046538     -0.002521     -0.035144
     -4.23392      1.79668      9.41994        -0.057491      0.035988      0.029316
      0.73076     -3.49488      7.70768         0.009389     -0.105243      0.003705
      0.80486      5.59528      6.68937        -0.027280     -0.009608     -0.006261
      0.77903      1.16761      3.10283        -0.052374      0.011531     -0.026787
      0.83012     -1.85994      9.84118         0.020245      0.001267      0.062063
      0.86712      1.46094      6.71723         0.033484     -0.039810      0.002712
      1.48880     -4.93523      9.81729        -0.018420     -0.000653      0.037889
      1.90459     -1.13301      7.54790         0.023719      0.006649      0.003105
      1.90540     -0.49136      4.86587         0.028132      0.057535     -0.060500
     -2.08678      1.06050     12.22710         0.048897     -0.030914     -0.055651
      2.07078     -1.30260     12.13913         0.024403      0.017245      0.006961
     -1.79318      5.98653      7.18290         0.006975     -0.019652     -0.016065
      3.39373      1.19485      3.40002        -0.010821      0.001374     -0.027660
      3.67885      0.90126      6.61176         0.083784      0.048756      0.007129
      4.55275      3.38606      7.00031         0.006451      0.007043     -0.004668
     -4.63549     -1.80455      8.16128         0.051274     -0.101418     -0.006488
     -1.87663     -0.26043      8.21047        -0.169689      0.069962      0.034551
     -1.88151     -0.31813     11.38495         0.034082     -0.062617     -0.001385
     -0.70451      5.06473      6.39638         0.061227     -0.035334      0.058516
     -0.62589      1.97882      6.50027         0.036442      0.032520     -0.076683
     -0.59315      1.98492      3.37291         0.005774      0.014080     -0.024992
      0.71345     -1.93697      8.22993        -0.122884      0.045288     -0.078804
      0.73709     -1.94401     11.45095        -0.110512      0.011599     -0.003066
      0.89033     -5.00303      8.31553        -0.056497      0.150665      0.043383
      2.07244      0.26605      3.41517         0.038978     -0.060845      0.100064
      4.92629      1.86947      6.47756        -0.044194     -0.002023     -0.076820
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.22054103 eV

  ML energy  without entropy=     -319.22054103  ML energy(sigma->0) =     -319.22054103

      MLFF:  cpu time      0.0101: real time      0.0170
     LOOP+:  cpu time      0.0101: real time      0.0170

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.26502050
    alpha smaller than MINROT, no rotation 


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




--------------------------------------- Ionic step      168  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.00434   -15.05772   -14.53798     0.55237    -0.89235    -0.23686
  in kB     -29.87858   -29.98487   -28.94990     1.09996    -1.77697    -0.47167
  external pressure =      -29.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283632.68 kB
  total pressure  = 283603.07 kB
  Total+kin. 42981.384  351761.208  456066.623  -72889.391  375767.710  -97271.306
  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)
 -----------------------------------------------------------------------------------
      2.10188      0.24350      6.52299        -0.052715      0.008194     -0.015479
     -3.48106      2.64183      9.50856        -0.032954      0.028374      0.039047
      1.27540     -2.39011      4.76128         0.019764      0.008733      0.003931
      0.36478     -2.12161      5.29351        -0.022171      0.030508     -0.005372
      1.32799     -2.34938      3.67563         0.009973     -0.009670      0.039370
      2.13794     -2.72215      5.33553        -0.049379      0.012221      0.028260
     -5.05662     -1.69781      9.72892        -0.011143     -0.011838     -0.021616
     -4.26156     -3.35547      7.82857        -0.004983      0.025367      0.003728
     -3.35264     -0.85608      7.87445         0.061378      0.037036      0.005168
     -1.74163      0.08159      9.80863        -0.014154      0.025249     -0.030813
     -1.75438      1.33598      2.45082         0.032215     -0.012287      0.013835
     -1.72031      1.14467      7.40096        -0.046455     -0.037831      0.025537
     -1.07181      1.88783      4.92449        -0.000582     -0.009312      0.025784
     -0.82970      3.54658      6.96371         0.002283      0.009811     -0.005841
     -0.75738     -1.34469      7.76054         0.172247     -0.093881      0.008189
     -0.56016     -1.07862     11.94235         0.033367      0.003529     -0.031600
     -4.23767      1.79619      9.42069        -0.061075      0.037083      0.029735
      0.73074     -3.49513      7.70766         0.008092     -0.084243      0.003532
      0.80503      5.59496      6.68932        -0.016554     -0.006639     -0.005367
      0.77878      1.16683      3.10310        -0.036214      0.000631     -0.018611
      0.83052     -1.86003      9.84131         0.019653      0.000519      0.040699
      0.86714      1.46028      6.71684         0.022889     -0.033639     -0.002208
      1.48861     -4.93506      9.81722        -0.017859     -0.001142      0.030567
      1.90492     -1.13303      7.54786         0.020152      0.001697      0.005471
      1.90539     -0.49386      4.86542         0.020525      0.023956     -0.051882
     -2.08663      1.06027     12.22704         0.038521     -0.022379     -0.041923
      2.07102     -1.30287     12.13915         0.023918      0.013255      0.007361
     -1.79273      5.98628      7.18260         0.009377     -0.018491     -0.017274
      3.39347      1.19472      3.40026        -0.007487      0.001090     -0.018522
      3.67911      0.90148      6.61144         0.057791      0.032531      0.003393
      4.55274      3.38609      7.00026         0.005077      0.003413     -0.004674
     -4.63517     -1.80526      8.16122         0.048874     -0.079693     -0.013012
     -1.87735     -0.26002      8.21047        -0.122724      0.039894      0.028479
     -1.88141     -0.31815     11.38482         0.032446     -0.059082     -0.006574
     -0.70394      5.06417      6.39643         0.049592     -0.024869      0.043333
     -0.62600      1.97875      6.49988         0.033348      0.023291     -0.061406
     -0.59309      1.98468      3.37268         0.001049      0.015418     -0.023684
      0.71316     -1.93684      8.22961        -0.094927      0.035634     -0.061683
      0.73693     -1.94397     11.45077        -0.090399      0.007061      0.002000
      0.89018     -5.00247      8.31542        -0.045255      0.123977      0.038081
      2.07283      0.26551      3.41464         0.026250     -0.052556      0.075789
      4.92616      1.86952      6.47716        -0.021752      0.009082     -0.063749
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.22148533 eV

  ML energy  without entropy=     -319.22148533  ML energy(sigma->0) =     -319.22148533

      MLFF:  cpu time      0.0113: real time      0.0124
     LOOP+:  cpu time      0.0113: real time      0.0124

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.19634075


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




--------------------------------------- Ionic step      169  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.25557   -15.12302   -14.50250     0.49704    -1.05600    -0.12682
  in kB     -30.37885   -30.11491   -28.87924     0.98976    -2.10283    -0.25253
  external pressure =      -29.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283632.68 kB
  total pressure  = 283602.89 kB
  Total+kin. 42980.884  351761.078  456066.693  -72889.501  375767.384  -97271.086
  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)
 -----------------------------------------------------------------------------------
      2.10187      0.24355      6.52294        -0.005581      0.001919     -0.018372
     -3.48470      2.64604      9.51378        -0.254236     -0.227654      0.006184
      1.27555     -2.38923      4.76250        -0.117361      0.034019      0.094917
      0.36177     -2.11711      5.29362         0.060543      0.007235     -0.055076
      1.32901     -2.35024      3.67844         0.019548     -0.008438     -0.016703
      2.13420     -2.72106      5.34042        -0.011872      0.002218      0.043220
     -5.05564     -1.70002      9.72817         0.002468     -0.016265      0.029117
     -4.25998     -3.35619      7.82786         0.009320     -0.021355     -0.000387
     -3.35091     -0.85611      7.87409        -0.048141     -0.033405     -0.002990
     -1.74336      0.08331      9.80756        -0.010217      0.013624      0.015752
     -1.75328      1.33557      2.44979        -0.011147      0.002123     -0.013910
     -1.72205      1.14344      7.40022         0.002449      0.033742     -0.032834
     -1.07149      1.88695      4.92408        -0.001599     -0.003127     -0.001115
     -0.82884      3.54599      6.96338         0.003233     -0.039568      0.006554
     -0.75358     -1.34568      7.76120        -0.048804      0.052270      0.014861
     -0.55851     -1.07782     11.94047        -0.016937      0.027602     -0.017901
     -4.24566      1.80041      9.42409         0.165099      0.292381      0.059168
      0.73092     -3.49592      7.70671         0.006069     -0.001531     -0.008670
      0.80573      5.59368      6.68910         0.025806      0.004027     -0.002371
      0.77781      1.16452      3.10240         0.024454     -0.032879     -0.006241
      0.83203     -1.86045      9.84184         0.016842     -0.002762     -0.041415
      0.86712      1.45828      6.71676        -0.018726     -0.004159     -0.005323
      1.48801     -4.93420      9.81689        -0.014160     -0.000848      0.001958
      1.90621     -1.13296      7.54764         0.007006     -0.016366      0.013206
      1.90771     -0.49372      4.86451         0.020258      0.009403      0.000305
     -2.08600      1.05977     12.22625         0.000513      0.013850      0.003373
      2.07197     -1.30377     12.13927         0.022253     -0.001039      0.009328
     -1.79134      5.98499      7.18242         0.014792     -0.018450     -0.011383
      3.39303      1.19531      3.39862         0.012150      0.012876     -0.013153
      3.68052      0.90254      6.61148        -0.038636     -0.028327      0.004249
      4.55287      3.38633      7.00009         0.001466     -0.009412     -0.004316
     -4.63396     -1.80804      8.16110         0.039199      0.004177     -0.036432
     -1.88004     -0.25839      8.21051         0.057300     -0.072996      0.006820
     -1.88107     -0.31834     11.38446         0.025470     -0.047203     -0.025479
     -0.70206      5.06233      6.39702         0.001026      0.020844     -0.010629
     -0.62603      1.97836      6.49830         0.027392     -0.013685     -0.004985
     -0.59239      1.98355      3.37174        -0.010102      0.017700     -0.020137
      0.71227     -1.93604      8.22843         0.018016      0.001017      0.006085
      0.73638     -1.94383     11.45013        -0.011708     -0.010856      0.022134
      0.88947     -5.00030      8.31498        -0.006326      0.020273      0.018685
      2.07437      0.26402      3.41517        -0.021368     -0.012380      0.006347
      4.92553      1.86955      6.47574         0.064247      0.051403     -0.012441
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.22421179 eV

  ML energy  without entropy=     -319.22421179  ML energy(sigma->0) =     -319.22421179

      MLFF:  cpu time      0.0104: real time      0.0140
     LOOP+:  cpu time      0.0104: real time      0.0140

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.34132154


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




--------------------------------------- Ionic step      170  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.27067   -15.15296   -14.52056     0.47467    -1.08262    -0.13401
  in kB     -30.40893   -30.17453   -28.91520     0.94523    -2.15586    -0.26685
  external pressure =      -29.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283632.68 kB
  total pressure  = 283602.84 kB
  Total+kin. 42980.854  351761.018  456066.657  -72889.546  375767.331  -97271.101
  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)
 -----------------------------------------------------------------------------------
      2.10186      0.24356      6.52234        -0.005641      0.001499     -0.025745
     -3.48392      2.64874      9.51446        -0.242101     -0.186090      0.012079
      1.27277     -2.39741      4.76179        -0.154141     -0.060396      0.090681
      0.36166     -2.11726      5.29353         0.060045      0.006171     -0.056192
      1.32903     -2.35034      3.67810         0.019444     -0.009951     -0.019873
      2.13403     -2.72156      5.34039        -0.014029     -0.003306      0.043224
     -5.05564     -1.69997      9.72821         0.002593     -0.015649      0.029461
     -4.26001     -3.35615      7.82786         0.009022     -0.020878     -0.000456
     -3.35099     -0.85593      7.87419        -0.048829     -0.031719     -0.002081
     -1.74349      0.08348      9.80758        -0.011107      0.015083      0.015846
     -1.75326      1.33562      2.44980        -0.010927      0.002624     -0.013774
     -1.72219      1.14361      7.40035         0.001168      0.035138     -0.031627
     -1.07150      1.88694      4.92408        -0.001691     -0.003206     -0.001204
     -0.82896      3.54598      6.96341         0.002130     -0.039679      0.006693
     -0.75362     -1.34568      7.76123        -0.049061      0.051928      0.014902
     -0.55850     -1.07781     11.94046        -0.016764      0.027703     -0.017923
     -4.24392      1.80223      9.42416         0.183765      0.308703      0.061573
      0.73100     -3.49587      7.70648         0.006711     -0.001100     -0.011480
      0.80573      5.59367      6.68910         0.025941      0.003806     -0.002490
      0.77780      1.16470      3.10194         0.024469     -0.030986     -0.011288
      0.83202     -1.86046      9.84185         0.016689     -0.002910     -0.041320
      0.86709      1.45844      6.71715        -0.019041     -0.002622     -0.001172
      1.48805     -4.93415      9.81688        -0.013741     -0.000255      0.001729
      1.90621     -1.13292      7.54764         0.007014     -0.016221      0.012853
      1.90831     -0.49111      4.86481         0.027632      0.038297      0.002571
     -2.08597      1.05987     12.22611         0.000708      0.014918      0.001779
      2.07198     -1.30375     12.13929         0.022364     -0.000688      0.009516
     -1.79143      5.98490      7.18270         0.013776     -0.019235     -0.008628
      3.39319      1.19560      3.39796         0.013717      0.016187     -0.021108
      3.68062      0.90260      6.61182        -0.037523     -0.027731      0.008194
      4.55291      3.38636      7.00010         0.001923     -0.009010     -0.004203
     -4.63397     -1.80804      8.16114         0.039163      0.004003     -0.036105
     -1.88003     -0.25836      8.21051         0.057690     -0.073009      0.006766
     -1.88108     -0.31836     11.38449         0.025452     -0.047584     -0.025194
     -0.70215      5.06242      6.39714         0.000083      0.021732     -0.009368
     -0.62592      1.97833      6.49828         0.028626     -0.014107     -0.005243
     -0.59227      1.98350      3.37172        -0.008758      0.017113     -0.020391
      0.71234     -1.93595      8.22844         0.018886      0.001941      0.006163
      0.73640     -1.94383     11.45014        -0.011523     -0.010916      0.022257
      0.88943     -5.00029      8.31499        -0.006857      0.020107      0.018698
      2.07438      0.26420      3.41582        -0.021161     -0.010709      0.013956
      4.92550      1.86952      6.47578         0.063884      0.051002     -0.012080
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.22485265 eV

  ML energy  without entropy=     -319.22485265  ML energy(sigma->0) =     -319.22485265

      MLFF:  cpu time      0.0116: real time      0.0123
     LOOP+:  cpu time      0.0116: real time      0.0123

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.36449700
    curvature along the dimer direction:  -11.7801
    trial alpha (deg):    3.3220


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




--------------------------------------- Ionic step      171  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.29970   -15.19055   -14.52391     0.43673    -1.08592    -0.14294
  in kB     -30.46673   -30.24937   -28.92189     0.86967    -2.16243    -0.28463
  external pressure =      -29.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 282664.71 kB
  total pressure  = 282634.83 kB
  Total+kin. 35826.312  361047.546  451030.620  -64391.772  378782.304  -84169.508
  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)
 -----------------------------------------------------------------------------------
      2.10186      0.24354      6.52233        -0.005804      0.001318     -0.026342
     -3.48379      2.64915      9.51437        -0.286568     -0.236988      0.008088
      1.27260     -2.39731      4.76196        -0.143364     -0.064535      0.080094
      0.36169     -2.11723      5.29353         0.052897      0.008682     -0.051674
      1.32902     -2.35035      3.67814         0.018742     -0.009187     -0.015080
      2.13403     -2.72154      5.34041        -0.016372     -0.002313      0.042828
     -5.05563     -1.69997      9.72820         0.002583     -0.015827      0.029455
     -4.26000     -3.35615      7.82786         0.009004     -0.021017     -0.000469
     -3.35098     -0.85595      7.87418        -0.048586     -0.031609     -0.002104
     -1.74346      0.08346      9.80757        -0.010988      0.015112      0.015737
     -1.75326      1.33562      2.44980        -0.011019      0.002611     -0.013847
     -1.72217      1.14359      7.40034         0.001117      0.035322     -0.031531
     -1.07150      1.88694      4.92408        -0.001815     -0.003164     -0.001024
     -0.82895      3.54598      6.96341         0.001836     -0.039998      0.007062
     -0.75361     -1.34569      7.76122        -0.049023      0.051864      0.014849
     -0.55850     -1.07781     11.94046        -0.016730      0.027724     -0.017913
     -4.24400      1.80201      9.42423         0.227616      0.358577      0.066600
      0.73099     -3.49588      7.70648         0.006825     -0.001050     -0.011564
      0.80574      5.59366      6.68910         0.025988      0.003790     -0.002477
      0.77780      1.16469      3.10196         0.024120     -0.030733     -0.011227
      0.83202     -1.86047      9.84185         0.016703     -0.002882     -0.041388
      0.86710      1.45843      6.71713        -0.018967     -0.002657     -0.001169
      1.48805     -4.93415      9.81687        -0.013792     -0.000284      0.001775
      1.90621     -1.13293      7.54763         0.007140     -0.016146      0.012901
      1.90832     -0.49119      4.86476         0.027736      0.039570      0.004476
     -2.08598      1.05986     12.22611         0.000870      0.014829      0.001589
      2.07198     -1.30374     12.13929         0.022279     -0.000765      0.009428
     -1.79143      5.98491      7.18268         0.013785     -0.019692     -0.008722
      3.39318      1.19560      3.39795         0.014027      0.016316     -0.020997
      3.68062      0.90259      6.61181        -0.037513     -0.027736      0.008157
      4.55291      3.38636      7.00010         0.001916     -0.009091     -0.004213
     -4.63397     -1.80805      8.16113         0.039205      0.004127     -0.036048
     -1.88002     -0.25837      8.21051         0.057430     -0.073031      0.006863
     -1.88107     -0.31836     11.38449         0.025318     -0.047681     -0.025190
     -0.70214      5.06241      6.39713         0.000180      0.022210     -0.009633
     -0.62592      1.97833      6.49828         0.028867     -0.014194     -0.005620
     -0.59227      1.98350      3.37172        -0.008301      0.016953     -0.020508
      0.71234     -1.93595      8.22844         0.018769      0.001869      0.006412
      0.73640     -1.94383     11.45014        -0.011466     -0.010871      0.022286
      0.88943     -5.00030      8.31499        -0.007185      0.020131      0.018761
      2.07438      0.26418      3.41582        -0.021394     -0.010615      0.013501
      4.92550      1.86952      6.47578         0.063930      0.051061     -0.012122
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.22468039 eV

  ML energy  without entropy=     -319.22468039  ML energy(sigma->0) =     -319.22468039

      MLFF:  cpu time      0.0140: real time      0.0144
     LOOP+:  cpu time      0.0140: real time      0.0144

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.42990967
    alpha smaller than MINROT, no rotation 


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




--------------------------------------- Ionic step      172  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.14721   -14.97831   -14.50175     0.61073    -1.07298    -0.09253
  in kB     -30.16306   -29.82675   -28.87774     1.21616    -2.13665    -0.18425
  external pressure =      -29.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283632.68 kB
  total pressure  = 283603.05 kB
  Total+kin. 42981.100  351761.366  456066.695  -72889.275  375767.350  -97271.018
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10185      0.24357      6.52286         0.004570     -0.000350     -0.016405
     -3.48650      2.64617      9.51503        -0.118077     -0.074673      0.021720
      1.27516     -2.38886      4.76314        -0.113241      0.032727      0.088818
      0.36128     -2.11603      5.29344         0.056278      0.008496     -0.052636
      1.32933     -2.35047      3.67904         0.019104     -0.009300     -0.015410
      2.13328     -2.72079      5.34173        -0.011105      0.001361      0.043539
     -5.05540     -1.70060      9.72810         0.006649     -0.016993      0.029891
     -4.25957     -3.35644      7.82769         0.012877     -0.029241     -0.002721
     -3.35069     -0.85625      7.87400        -0.058792     -0.041455     -0.004446
     -1.74381      0.08376      9.80737        -0.009747      0.010105      0.020651
     -1.75306      1.33548      2.44949        -0.017335      0.005049     -0.018389
     -1.72245      1.14328      7.39993         0.010118      0.037851     -0.038388
     -1.07143      1.88673      4.92398        -0.000702     -0.001869     -0.012059
     -0.82863      3.54570      6.96333         0.005238     -0.041727      0.007186
     -0.75287     -1.34572      7.76141        -0.084853      0.073187      0.014048
     -0.55819     -1.07753     11.93996        -0.019980      0.027093     -0.013107
     -4.24693      1.80249      9.42510         0.031283      0.139979      0.042728
      0.73099     -3.49612      7.70645         0.004010      0.021443     -0.010877
      0.80599      5.59340      6.68904         0.031975      0.003652     -0.001750
      0.77767      1.16385      3.10222         0.029370     -0.035156     -0.003829
      0.83245     -1.86056      9.84181         0.015033     -0.003843     -0.047832
      0.86705      1.45780      6.71672        -0.021861     -0.000443     -0.005778
      1.48782     -4.93400      9.81681        -0.010954      0.000673     -0.004236
      1.90654     -1.13301      7.54764         0.004000     -0.017640      0.012416
      1.90833     -0.49366      4.86430         0.017787      0.001998      0.013908
     -2.08584      1.05970     12.22608        -0.008278      0.017702      0.011848
      2.07228     -1.30399     12.13934         0.016772     -0.005571      0.007110
     -1.79096      5.98462      7.18233         0.014185     -0.015042     -0.006568
      3.39297      1.19550      3.39819         0.011429      0.012405     -0.011066
      3.68071      0.90268      6.61150        -0.044616     -0.030535      0.003079
      4.55291      3.38635      7.00004         0.000081     -0.008522     -0.003345
     -4.63353     -1.80867      8.16094         0.029062      0.018611     -0.031934
     -1.88046     -0.25828      8.21054         0.082988     -0.078419      0.000008
     -1.88089     -0.31856     11.38428         0.016853     -0.031173     -0.024607
     -0.70161      5.06197      6.39712        -0.007233      0.022123     -0.018511
     -0.62593      1.97821      6.49791         0.019701     -0.019391      0.007675
     -0.59226      1.98336      3.37145        -0.008774      0.011902     -0.014804
      0.71213     -1.93585      8.22817         0.041051     -0.008772      0.016702
      0.73621     -1.94383     11.45006         0.009571     -0.011063      0.021265
      0.88928     -4.99971      8.31495         0.004499     -0.008567      0.008428
      2.07465      0.26362      3.41532        -0.023684     -0.002410     -0.012706
      4.92562      1.86975      6.47536         0.064748      0.045794      0.000382
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.22515531 eV

  ML energy  without entropy=     -319.22515531  ML energy(sigma->0) =     -319.22515531

      MLFF:  cpu time      0.0145: real time      0.0147
     LOOP+:  cpu time      0.0145: real time      0.0147

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.14966140


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




--------------------------------------- Ionic step      173  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.99674   -14.77901   -14.50085     0.76767    -1.09588    -0.04513
  in kB     -29.86343   -29.42987   -28.87596     1.52868    -2.18226    -0.08986
  external pressure =      -29.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283632.68 kB
  total pressure  = 283603.29 kB
  Total+kin. 42981.399  351761.763  456066.697  -72888.962  375767.305  -97270.924
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10182      0.24360      6.52275         0.018512     -0.003481     -0.013705
     -3.48898      2.64635      9.51674         0.071226      0.137155      0.043515
      1.27463     -2.38836      4.76402        -0.107568      0.030982      0.080454
      0.36062     -2.11454      5.29319         0.050501      0.010254     -0.049326
      1.32976     -2.35079      3.67986         0.018493     -0.010482     -0.013562
      2.13202     -2.72042      5.34353        -0.010127      0.000193      0.043929
     -5.05507     -1.70140      9.72801         0.012395     -0.017980      0.030952
     -4.25901     -3.35678      7.82746         0.017768     -0.040110     -0.005933
     -3.35037     -0.85643      7.87387        -0.073459     -0.052559     -0.006461
     -1.74442      0.08439      9.80710        -0.009082      0.005260      0.027392
     -1.75276      1.33536      2.44908        -0.025823      0.009064     -0.024533
     -1.72299      1.14306      7.39952         0.020651      0.043465     -0.045998
     -1.07133      1.88643      4.92384         0.000522     -0.000147     -0.027090
     -0.82833      3.54530      6.96326         0.007976     -0.044701      0.008069
     -0.75190     -1.34577      7.76170        -0.134439      0.101859      0.012813
     -0.55774     -1.07713     11.93926        -0.024170      0.026421     -0.006526
     -4.24867      1.80533      9.42650        -0.154803     -0.071151      0.019755
      0.73108     -3.49638      7.70610         0.001176      0.053056     -0.013979
      0.80634      5.59300      6.68896         0.040454      0.003151     -0.000904
      0.77748      1.16293      3.10197         0.036109     -0.038270     -0.000514
      0.83302     -1.86071      9.84177         0.012542     -0.005323     -0.056621
      0.86695      1.45713      6.71667        -0.026186      0.004665     -0.006405
      1.48756     -4.93373      9.81672        -0.006543      0.002762     -0.012778
      1.90699     -1.13307      7.54764        -0.000134     -0.019387      0.011326
      1.90918     -0.49358      4.86401         0.014381     -0.008219      0.032659
     -2.08564      1.05961     12.22585        -0.020281      0.022951      0.023415
      2.07270     -1.30429     12.13943         0.009276     -0.011773      0.004080
     -1.79043      5.98411      7.18222         0.013350     -0.010366      0.000039
      3.39289      1.19576      3.39760         0.010435      0.011752     -0.008202
      3.68096      0.90288      6.61154        -0.052814     -0.033560      0.001472
      4.55296      3.38638      6.99996        -0.001821     -0.007300     -0.002014
     -4.63294     -1.80955      8.16072         0.015142      0.038500     -0.025747
     -1.88103     -0.25813      8.21058         0.118164     -0.085681     -0.009263
     -1.88065     -0.31886     11.38403         0.004991     -0.009147     -0.023443
     -0.70100      5.06149      6.39726        -0.018579      0.023892     -0.029336
     -0.62580      1.97802      6.49738         0.009163     -0.027200      0.025058
     -0.59209      1.98309      3.37104        -0.006942      0.003943     -0.007494
      0.71194     -1.93558      8.22782         0.072898     -0.022281      0.031330
      0.73597     -1.94384     11.44997         0.038788     -0.011394      0.020050
      0.88902     -4.99891      8.31490         0.019286     -0.048223     -0.005548
      2.07504      0.26308      3.41552        -0.026837      0.011316     -0.038943
      4.92574      1.87002      6.47484         0.065411      0.038094      0.018014
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.22562701 eV

  ML energy  without entropy=     -319.22562701  ML energy(sigma->0) =     -319.22562701

      MLFF:  cpu time      0.0113: real time      0.0135
     LOOP+:  cpu time      0.0113: real time      0.0135

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.17151307


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




--------------------------------------- Ionic step      174  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.01235   -14.80748   -14.51853     0.74577    -1.12237    -0.05202
  in kB     -29.89452   -29.48655   -28.91117     1.48508    -2.23500    -0.10359
  external pressure =      -29.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283632.68 kB
  total pressure  = 283603.25 kB
  Total+kin. 42981.368  351761.706  456066.661  -72889.006  375767.252  -97270.937
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10180      0.24360      6.52215         0.018415     -0.003932     -0.021122
     -3.48820      2.64905      9.51742         0.083328      0.179465      0.049605
      1.27184     -2.39654      4.76331        -0.144889     -0.062917      0.076848
      0.36052     -2.11468      5.29310         0.050356      0.009134     -0.050635
      1.32978     -2.35089      3.67953         0.018407     -0.012069     -0.016908
      2.13184     -2.72093      5.34350        -0.012158     -0.005373      0.043974
     -5.05507     -1.70135      9.72805         0.012521     -0.017356      0.031291
     -4.25904     -3.35673      7.82746         0.017473     -0.039644     -0.006006
     -3.35045     -0.85625      7.87396        -0.074157     -0.050886     -0.005552
     -1.74454      0.08456      9.80712        -0.009958      0.006719      0.027492
     -1.75274      1.33541      2.44910        -0.025602      0.009566     -0.024397
     -1.72313      1.14322      7.39965         0.019368      0.044852     -0.044780
     -1.07134      1.88643      4.92384         0.000430     -0.000228     -0.027175
     -0.82845      3.54530      6.96329         0.006886     -0.044808      0.008189
     -0.75194     -1.34577      7.76173        -0.134686      0.101516      0.012864
     -0.55773     -1.07712     11.93925        -0.023996      0.026524     -0.006548
     -4.24693      1.80715      9.42658        -0.136156     -0.055842      0.021877
      0.73115     -3.49633      7.70587         0.001817      0.053430     -0.016816
      0.80635      5.59299      6.68896         0.040591      0.002932     -0.001024
      0.77747      1.16312      3.10151         0.036108     -0.036371     -0.005558
      0.83301     -1.86072      9.84178         0.012390     -0.005471     -0.056527
      0.86692      1.45729      6.71706        -0.026487      0.006181     -0.002256
      1.48760     -4.93368      9.81671        -0.006125      0.003358     -0.013002
      1.90698     -1.13302      7.54764        -0.000129     -0.019256      0.010979
      1.90977     -0.49097      4.86431         0.021790      0.020530      0.035048
     -2.08562      1.05971     12.22571        -0.020074      0.024014      0.021808
      2.07270     -1.30426     12.13944         0.009387     -0.011420      0.004268
     -1.79053      5.98402      7.18250         0.012351     -0.011135      0.002744
      3.39305      1.19604      3.39693         0.012010      0.015079     -0.016187
      3.68106      0.90294      6.61187        -0.051686     -0.032955      0.005414
      4.55300      3.38641      6.99997        -0.001364     -0.006898     -0.001901
     -4.63295     -1.80956      8.16075         0.015104      0.038340     -0.025414
     -1.88102     -0.25809      8.21059         0.118551     -0.085700     -0.009316
     -1.88066     -0.31888     11.38406         0.004979     -0.009537     -0.023156
     -0.70109      5.06158      6.39737        -0.019530      0.024769     -0.028057
     -0.62569      1.97799      6.49736         0.010419     -0.027605      0.024791
     -0.59197      1.98304      3.37102        -0.005608      0.003364     -0.007749
      0.71201     -1.93549      8.22783         0.073763     -0.021321      0.031398
      0.73599     -1.94385     11.44998         0.038973     -0.011455      0.020173
      0.88897     -4.99890      8.31491         0.018723     -0.048358     -0.005522
      2.07505      0.26326      3.41617        -0.026579      0.013076     -0.031520
      4.92572      1.86999      6.47488         0.065047      0.037689      0.018365
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.22623934 eV

  ML energy  without entropy=     -319.22623934  ML energy(sigma->0) =     -319.22623934

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

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.20398993
    curvature along the dimer direction:  -11.7473
    trial alpha (deg):    3.6492


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




--------------------------------------- Ionic step      175  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.04420   -14.84894   -14.52289     0.70332    -1.12567    -0.06246
  in kB     -29.95794   -29.56912   -28.91985     1.40054    -2.24158    -0.12439
  external pressure =      -29.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 282569.53 kB
  total pressure  = 282540.05 kB
  Total+kin. 35653.922  361723.258  450242.956  -62916.378  378857.046  -82342.105
  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)
 -----------------------------------------------------------------------------------
      2.10181      0.24358      6.52214         0.018329     -0.004089     -0.021660
     -3.48807      2.64950      9.51734         0.033286      0.122640      0.044881
      1.27165     -2.39643      4.76351        -0.131856     -0.067835      0.064227
      0.36056     -2.11466      5.29309         0.041699      0.012176     -0.045188
      1.32976     -2.35091      3.67955         0.017528     -0.011262     -0.010993
      2.13184     -2.72091      5.34352        -0.014998     -0.004166      0.043434
     -5.05506     -1.70135      9.72804         0.012509     -0.017552      0.031322
     -4.25904     -3.35674      7.82746         0.017452     -0.039752     -0.006017
     -3.35044     -0.85627      7.87395        -0.073875     -0.050765     -0.005582
     -1.74452      0.08453      9.80712        -0.009825      0.006729      0.027364
     -1.75274      1.33541      2.44910        -0.025694      0.009552     -0.024475
     -1.72312      1.14320      7.39964         0.019353      0.045076     -0.044714
     -1.07134      1.88642      4.92384         0.000310     -0.000185     -0.027000
     -0.82844      3.54530      6.96328         0.006567     -0.045141      0.008593
     -0.75193     -1.34578      7.76172        -0.134666      0.101445      0.012801
     -0.55773     -1.07712     11.93926        -0.023945      0.026533     -0.006534
     -4.24701      1.80689      9.42663        -0.086796     -0.000074      0.027673
      0.73114     -3.49634      7.70587         0.001914      0.053653     -0.016889
      0.80635      5.59299      6.68895         0.040612      0.002901     -0.001001
      0.77748      1.16311      3.10152         0.035793     -0.036131     -0.005505
      0.83301     -1.86072      9.84178         0.012402     -0.005447     -0.056618
      0.86692      1.45728      6.71704        -0.026436      0.006175     -0.002249
      1.48760     -4.93368      9.81670        -0.006186      0.003330     -0.012986
      1.90699     -1.13304      7.54763         0.000023     -0.019152      0.011027
      1.90979     -0.49105      4.86426         0.021903      0.022018      0.036589
     -2.08562      1.05970     12.22571        -0.019958      0.023965      0.021672
      2.07271     -1.30426     12.13944         0.009293     -0.011505      0.004170
     -1.79052      5.98403      7.18247         0.012323     -0.011590      0.002688
      3.39304      1.19604      3.39693         0.012311      0.015217     -0.016070
      3.68106      0.90293      6.61187        -0.051750     -0.032997      0.005376
      4.55300      3.38641      6.99997        -0.001371     -0.006983     -0.001915
     -4.63295     -1.80956      8.16075         0.015143      0.038435     -0.025362
     -1.88101     -0.25811      8.21059         0.118273     -0.085712     -0.009204
     -1.88065     -0.31889     11.38406         0.004840     -0.009628     -0.023160
     -0.70108      5.06157      6.39737        -0.019349      0.025255     -0.028436
     -0.62569      1.97799      6.49736         0.010640     -0.027749      0.024424
     -0.59197      1.98304      3.37102        -0.005184      0.003220     -0.007857
      0.71201     -1.93550      8.22783         0.073648     -0.021483      0.031682
      0.73599     -1.94385     11.44998         0.039033     -0.011406      0.020216
      0.88897     -4.99891      8.31491         0.018530     -0.048427     -0.005483
      2.07506      0.26324      3.41616        -0.026936      0.012939     -0.031590
      4.92571      1.86999      6.47488         0.065109      0.037769      0.018350
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.22636148 eV

  ML energy  without entropy=     -319.22636148  ML energy(sigma->0) =     -319.22636148

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

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.16908551
    dimer rotated by (deg.):    0.5841
    curvature along the dimer direction:  -11.7626


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




--------------------------------------- Ionic step      176  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.98151   -14.81704   -14.50868     0.68477    -1.08383    -0.07478
  in kB     -29.83310   -29.50559   -28.89154     1.36360    -2.15825    -0.14891
  external pressure =      -29.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283446.94 kB
  total pressure  = 283417.53 kB
  Total+kin. 41709.790  353286.237  455256.557  -71320.375  376301.101  -94880.010
  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)
 -----------------------------------------------------------------------------------
      2.10192      0.24360      6.52260         0.017021     -0.005914     -0.009971
     -3.48999      2.64733      9.51804         0.030329      0.093305      0.039835
      1.27363     -2.38780      4.76507        -0.047853      0.011947      0.035966
      0.36055     -2.11359      5.29273         0.010712      0.022139     -0.025927
      1.33013     -2.35105      3.68027         0.014886     -0.010350      0.008270
      2.13120     -2.72020      5.34489        -0.022725      0.005226      0.038736
     -5.05479     -1.70199      9.72815         0.013474     -0.018266      0.012356
     -4.25856     -3.35724      7.82728         0.017442     -0.031855     -0.008247
     -3.35066     -0.85688      7.87375        -0.041579     -0.035938     -0.005828
     -1.74484      0.08479      9.80712        -0.007896      0.003633      0.016069
     -1.75275      1.33535      2.44869        -0.017111      0.008148     -0.019836
     -1.72318      1.14321      7.39898         0.014628      0.020148     -0.031365
     -1.07128      1.88625      4.92359         0.002264     -0.000251     -0.030699
     -0.82811      3.54478      6.96327         0.009489     -0.026417      0.005632
     -0.75219     -1.34514      7.76196        -0.096920      0.072169      0.008830
     -0.55763     -1.07672     11.93880        -0.008616      0.015950     -0.003983
     -4.25072      1.80656      9.42746        -0.114516     -0.027914      0.023914
      0.73114     -3.49619      7.70581        -0.000899      0.052537     -0.012948
      0.80682      5.59279      6.68891         0.031135     -0.002907     -0.000927
      0.77760      1.16214      3.10182         0.018107     -0.027155     -0.001829
      0.83344     -1.86084      9.84138         0.010382     -0.005810     -0.031087
      0.86672      1.45676      6.71659        -0.015083     -0.000150     -0.005584
      1.48736     -4.93355      9.81658        -0.002419      0.005192     -0.013115
      1.90725     -1.13323      7.54771         0.000929     -0.013099      0.005878
      1.90977     -0.49360      4.86405         0.011522     -0.009522      0.031183
     -2.08564      1.05970     12.22586        -0.018289      0.014275      0.019023
      2.07301     -1.30454     12.13950         0.000738     -0.013735     -0.000398
     -1.79004      5.98374      7.18215         0.009842     -0.006333      0.005198
      3.39291      1.19598      3.39720         0.003039      0.007420     -0.006996
      3.68077      0.90278      6.61157        -0.022833     -0.011694     -0.000939
      4.55298      3.38635      6.99990        -0.002686     -0.000660     -0.000474
     -4.63250     -1.80982      8.16042         0.001746      0.027577     -0.008664
     -1.88061     -0.25859      8.21055         0.081471     -0.046909     -0.012014
     -1.88047     -0.31910     11.38373        -0.006022      0.013024     -0.014285
     -0.70075      5.06135      6.39715        -0.010887      0.008054     -0.021781
     -0.62566      1.97772      6.49722        -0.000825     -0.023043      0.020279
     -0.59204      1.98295      3.37075         0.000523     -0.007599     -0.001615
      0.71229     -1.93557      8.22782         0.060132     -0.019845      0.022211
      0.73608     -1.94392     11.45004         0.041843     -0.004064      0.008388
      0.88898     -4.99874      8.31484         0.019353     -0.052048     -0.014953
      2.07510      0.26283      3.41538        -0.012431      0.010080     -0.037733
      4.92624      1.87043      6.47465         0.028583      0.010654      0.019431
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.22674961 eV

  ML energy  without entropy=     -319.22674961  ML energy(sigma->0) =     -319.22674961

      MLFF:  cpu time      0.0100: real time      0.0177
     LOOP+:  cpu time      0.0100: real time      0.0177

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.12116044


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




--------------------------------------- Ionic step      177  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.93500   -14.92012   -14.52974     0.45315    -1.05013    -0.15768
  in kB     -29.74049   -29.71086   -28.93348     0.90236    -2.09116    -0.31400
  external pressure =      -29.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283446.94 kB
  total pressure  = 283417.48 kB
  Total+kin. 41709.883  353286.032  455256.515  -71320.836  376301.168  -94880.175
  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)
 -----------------------------------------------------------------------------------
      2.10220      0.24358      6.52219         0.012802     -0.012689      0.000413
     -3.49283      2.65004      9.52165        -0.083831     -0.028214      0.029498
      1.27086     -2.38627      4.76799         0.120334     -0.042162     -0.088636
      0.36036     -2.11093      5.29143        -0.101757      0.056053      0.039850
      1.33118     -2.35177      3.68140         0.004573     -0.009822      0.069071
      2.12892     -2.71958      5.34866        -0.057742      0.019250      0.024314
     -5.05402     -1.70363      9.72856         0.016452     -0.019026     -0.039396
     -4.25732     -3.35853      7.82679         0.016561     -0.008814     -0.014708
     -3.35146     -0.85813      7.87342         0.047372      0.010482     -0.004234
     -1.74601      0.08591      9.80718        -0.004549     -0.000977     -0.015558
     -1.75271      1.33531      2.44757         0.007211      0.005546     -0.006700
     -1.72372      1.14362      7.39748        -0.002014     -0.044527      0.009197
     -1.07111      1.88575      4.92287         0.007122     -0.000549     -0.040773
     -0.82747      3.54332      6.96329         0.013694      0.024452     -0.001092
     -0.75299     -1.34339      7.76267         0.008387     -0.011425     -0.002794
     -0.55733     -1.07558     11.93753         0.034896     -0.013298      0.003143
     -4.25643      1.80997      9.43013        -0.002104      0.092030      0.035671
      0.73131     -3.49568      7.70498        -0.006705      0.051103     -0.010051
      0.80814      5.59219      6.68875         0.005164     -0.019801     -0.000986
      0.77794      1.15993      3.10140        -0.032086      0.003847     -0.005544
      0.83462     -1.86118      9.84029         0.004336     -0.007146      0.040018
      0.86608      1.45574      6.71638         0.015973     -0.013649     -0.003275
      1.48681     -4.93306      9.81618         0.009060      0.011960     -0.014051
      1.90800     -1.13368      7.54791         0.003914      0.004454     -0.009308
      1.91143     -0.49366      4.86415         0.003545     -0.013141      0.027027
     -2.08566      1.05996     12.22589        -0.012761     -0.009735      0.006876
      2.07387     -1.30525     12.13972        -0.023082     -0.019203     -0.012885
     -1.78893      5.98271      7.18195         0.000038      0.004948      0.019598
      3.39296      1.19661      3.39608        -0.017539     -0.004642     -0.003628
      3.68025      0.90250      6.61164         0.060134      0.048780     -0.007594
      4.55303      3.38627      6.99974        -0.005124      0.017835      0.003825
     -4.63125     -1.81058      8.15958        -0.035947     -0.003192      0.038869
     -1.87944     -0.25988      8.21046        -0.021741      0.062016     -0.018927
     -1.87998     -0.31976     11.38289        -0.036812      0.074727      0.011069
     -0.70007      5.06097      6.39684         0.010580     -0.035977     -0.000727
     -0.62528      1.97691      6.49679        -0.028744     -0.011429      0.006926
     -0.59188      1.98257      3.36994         0.021223     -0.039801      0.014819
      0.71329     -1.93553      8.22780         0.024895     -0.013238     -0.003196
      0.73639     -1.94415     11.45025         0.050361      0.016392     -0.023904
      0.88890     -4.99827      8.31467         0.019530     -0.062718     -0.041210
      2.07526      0.26212      3.41501         0.027782      0.006569     -0.034305
      4.92763      1.87157      6.47411        -0.073399     -0.065268      0.023300
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.22807294 eV

  ML energy  without entropy=     -319.22807294  ML energy(sigma->0) =     -319.22807294

      MLFF:  cpu time      0.0100: real time      0.0140
     LOOP+:  cpu time      0.0100: real time      0.0140

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.15528750


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




--------------------------------------- Ionic step      178  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.95677   -14.95504   -14.54778     0.42328    -1.07631    -0.16570
  in kB     -29.78384   -29.78039   -28.96941     0.84289    -2.14328    -0.32996
  external pressure =      -29.51 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283446.94 kB
  total pressure  = 283417.43 kB
  Total+kin. 41709.840  353285.963  455256.479  -71320.896  376301.116  -94880.191
  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)
 -----------------------------------------------------------------------------------
      2.10219      0.24358      6.52159         0.012723     -0.013113     -0.007031
     -3.49203      2.65282      9.52231        -0.079535      0.005572      0.034789
      1.26804     -2.39443      4.76731         0.083796     -0.137176     -0.093344
      0.36027     -2.11107      5.29134        -0.102399      0.056447      0.039208
      1.33120     -2.35187      3.68106         0.004262     -0.011899      0.066271
      2.12874     -2.72008      5.34863        -0.060068      0.013500      0.024280
     -5.05402     -1.70358      9.72859         0.016581     -0.018421     -0.039033
     -4.25735     -3.35848      7.82679         0.016264     -0.008367     -0.014783
     -3.35154     -0.85795      7.87351         0.046702      0.012130     -0.003338
     -1.74613      0.08608      9.80720        -0.005392      0.000472     -0.015469
     -1.75269      1.33536      2.44758         0.007427      0.006047     -0.006577
     -1.72386      1.14378      7.39760        -0.003267     -0.043112      0.010393
     -1.07112      1.88575      4.92286         0.007014     -0.000628     -0.040827
     -0.82759      3.54332      6.96332         0.012549      0.024291     -0.000907
     -0.75302     -1.34339      7.76269         0.008138     -0.011784     -0.002768
     -0.55732     -1.07557     11.93752         0.035077     -0.013190      0.003121
     -4.25470      1.81175      9.43022         0.024250      0.116138      0.038829
      0.73138     -3.49563      7.70475        -0.006063      0.051520     -0.012884
      0.80814      5.59218      6.68875         0.005306     -0.020021     -0.001104
      0.77793      1.16011      3.10094        -0.032095      0.005737     -0.010583
      0.83460     -1.86119      9.84030         0.004181     -0.007298      0.040100
      0.86605      1.45590      6.71676         0.015699     -0.012153      0.000879
      1.48685     -4.93301      9.81617         0.009469      0.012554     -0.014278
      1.90800     -1.13364      7.54791         0.003936      0.004539     -0.009653
      1.91202     -0.49106      4.86444         0.011208      0.015764      0.029209
     -2.08564      1.06006     12.22575        -0.012534     -0.008676      0.005271
      2.07388     -1.30522     12.13974        -0.022984     -0.018861     -0.012711
     -1.78902      5.98262      7.18223        -0.000967      0.004116      0.022275
      3.39312      1.19689      3.39541        -0.015901     -0.001248     -0.011633
      3.68034      0.90256      6.61198         0.061319      0.049438     -0.003641
      4.55307      3.38630      6.99975        -0.004664      0.018225      0.003934
     -4.63125     -1.81059      8.15962        -0.035961     -0.003333      0.039196
     -1.87943     -0.25984      8.21047        -0.021414      0.061992     -0.018953
     -1.87999     -0.31979     11.38293        -0.036838      0.074327      0.011334
     -0.70016      5.06106      6.39696         0.009658     -0.035032      0.000474
     -0.62517      1.97688      6.49676        -0.027491     -0.011861      0.006607
     -0.59175      1.98252      3.36992         0.022641     -0.040406      0.014532
      0.71335     -1.93544      8.22781         0.025767     -0.012301     -0.003098
      0.73640     -1.94415     11.45026         0.050558      0.016338     -0.023775
      0.88885     -4.99827      8.31468         0.018945     -0.062877     -0.041178
      2.07527      0.26230      3.41566         0.027932      0.008330     -0.026806
      4.92760      1.87154      6.47415        -0.073827     -0.065722      0.023670
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.22870042 eV

  ML energy  without entropy=     -319.22870042  ML energy(sigma->0) =     -319.22870042

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.18588160
    curvature along the dimer direction:  -11.8290
    trial alpha (deg):    2.6846


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




--------------------------------------- Ionic step      179  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.93103   -14.92741   -14.54974     0.44857    -1.07351    -0.16589
  in kB     -29.73258   -29.72537   -28.97332     0.89326    -2.13771    -0.33034
  external pressure =      -29.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284662.80 kB
  total pressure  = 284633.32 kB
  Total+kin. 39664.275  360522.651  453713.029  -61448.097  379288.033  -78259.850
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10219      0.24356      6.52158         0.012718     -0.013239     -0.007334
     -3.49225      2.65286      9.52220        -0.049476      0.038269      0.039497
      1.26791     -2.39436      4.76745         0.091820     -0.139012     -0.100686
      0.36029     -2.11098      5.29136        -0.107518      0.057966      0.042317
      1.33117     -2.35191      3.68111         0.003582     -0.011488      0.069442
      2.12873     -2.72007      5.34865        -0.061972      0.013736      0.023964
     -5.05402     -1.70358      9.72859         0.016593     -0.018364     -0.039243
     -4.25734     -3.35848      7.82679         0.016240     -0.008384     -0.014765
     -3.35153     -0.85797      7.87350         0.046705      0.012433     -0.003221
     -1.74611      0.08606      9.80719        -0.005644      0.000591     -0.015585
     -1.75269      1.33536      2.44758         0.007389      0.006039     -0.006586
     -1.72384      1.14376      7.39759        -0.003556     -0.043077      0.010666
     -1.07112      1.88575      4.92286         0.006997     -0.000615     -0.040959
     -0.82758      3.54331      6.96331         0.012612      0.024233     -0.000947
     -0.75302     -1.34341      7.76268         0.008103     -0.011733     -0.002746
     -0.55731     -1.07557     11.93752         0.035124     -0.013247      0.003143
     -4.25445      1.81188      9.43031        -0.005675      0.082707      0.034809
      0.73137     -3.49563      7.70474        -0.006060      0.051437     -0.012795
      0.80814      5.59218      6.68874         0.005302     -0.020049     -0.001137
      0.77793      1.16010      3.10095        -0.032392      0.005943     -0.010557
      0.83460     -1.86119      9.84030         0.004212     -0.007272      0.040138
      0.86605      1.45588      6.71675         0.015783     -0.012225      0.000781
      1.48684     -4.93301      9.81617         0.009419      0.012518     -0.014132
      1.90800     -1.13366      7.54790         0.004087      0.004759     -0.009697
      1.91205     -0.49114      4.86438         0.011130      0.016149      0.030889
     -2.08564      1.06006     12.22576        -0.012577     -0.008791      0.005046
      2.07388     -1.30522     12.13974        -0.022907     -0.018817     -0.012676
     -1.78902      5.98263      7.18220        -0.000907      0.004018      0.022154
      3.39311      1.19690      3.39541        -0.015954     -0.001343     -0.011512
      3.68035      0.90256      6.61198         0.061018      0.049214     -0.003678
      4.55307      3.38630      6.99975        -0.004658      0.018191      0.003918
     -4.63125     -1.81059      8.15961        -0.036016     -0.003511      0.039190
     -1.87942     -0.25986      8.21046        -0.021278      0.062100     -0.018956
     -1.87998     -0.31979     11.38292        -0.036791      0.074389      0.011436
     -0.70015      5.06106      6.39695         0.009591     -0.035005      0.000695
     -0.62517      1.97688      6.49676        -0.027410     -0.011855      0.006606
     -0.59176      1.98252      3.36992         0.022801     -0.040573      0.014530
      0.71335     -1.93545      8.22781         0.025611     -0.012621     -0.003128
      0.73640     -1.94415     11.45026         0.050497      0.016317     -0.023829
      0.88885     -4.99828      8.31467         0.018973     -0.062653     -0.041211
      2.07527      0.26228      3.41565         0.028047      0.008370     -0.027424
      4.92759      1.87154      6.47415        -0.073564     -0.065505      0.023582
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.22870065 eV

  ML energy  without entropy=     -319.22870065  ML energy(sigma->0) =     -319.22870065

      MLFF:  cpu time      0.0100: real time      0.0187
     LOOP+:  cpu time      0.0100: real time      0.0187

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.19466105
    dimer rotated by (deg.):    0.6201
    curvature along the dimer direction:  -11.8411


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




--------------------------------------- Ionic step      180  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.90825   -14.89888   -14.51407     0.46595    -1.02435    -0.18383
  in kB     -29.68722   -29.66856   -28.90229     0.92786    -2.03982    -0.36606
  external pressure =      -29.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283720.10 kB
  total pressure  = 283690.68 kB
  Total+kin. 41100.457  355066.348  454905.243  -69057.879  377148.390  -91142.464
  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)
 -----------------------------------------------------------------------------------
      2.10236      0.24351      6.52206         0.014511     -0.012457      0.003976
     -3.49418      2.65082      9.52300        -0.069161     -0.013043      0.030413
      1.27049     -2.38592      4.76857         0.120708     -0.041146     -0.087038
      0.35983     -2.10977      5.29118        -0.103988      0.056147      0.040599
      1.33155     -2.35206      3.68210         0.004739     -0.009991      0.065001
      2.12788     -2.71928      5.35005        -0.055695      0.017998      0.025362
     -5.05369     -1.70428      9.72851         0.014999     -0.018038     -0.040677
     -4.25682     -3.35900      7.82656         0.014747      0.000433     -0.014450
     -3.35151     -0.85851      7.87328         0.061580      0.019289     -0.003074
     -1.74643      0.08629      9.80713        -0.004505      0.000347     -0.021128
     -1.75267      1.33533      2.44716         0.012924      0.003941     -0.002944
     -1.72391      1.14355      7.39702        -0.005206     -0.051188      0.014266
     -1.07103      1.88558      4.92244         0.007531     -0.000848     -0.029486
     -0.82720      3.54294      6.96329         0.013935      0.030359     -0.002726
     -0.75322     -1.34286      7.76289         0.041260     -0.033837     -0.004390
     -0.55706     -1.07526     11.93711         0.036851     -0.013758      0.002150
     -4.25836      1.81154      9.43120        -0.015733      0.075834      0.033983
      0.73133     -3.49526      7.70465        -0.006327      0.030307     -0.007928
      0.80860      5.59190      6.68870        -0.003102     -0.022416     -0.001348
      0.77790      1.15920      3.10123        -0.035650      0.005711     -0.006510
      0.83503     -1.86133      9.84011         0.004094     -0.006625      0.047633
      0.86594      1.45533      6.71629         0.019253     -0.015054     -0.003115
      1.48666     -4.93283      9.81599         0.009065      0.011766     -0.014569
      1.90827     -1.13382      7.54794         0.007586      0.010521     -0.013570
      1.91200     -0.49375      4.86430         0.003450     -0.011486      0.016524
     -2.08573      1.06000     12.22594        -0.008077     -0.014398      0.001289
      2.07406     -1.30558     12.13974        -0.019891     -0.016800     -0.011023
     -1.78855      5.98239      7.18197         0.000492      0.003239      0.017255
      3.39290      1.19680      3.39569        -0.018158     -0.005181     -0.003938
      3.68035      0.90263      6.61163         0.058633      0.048006     -0.007502
      4.55302      3.38632      6.99970        -0.004572      0.017728      0.003757
     -4.63099     -1.81085      8.15948        -0.036532     -0.014238      0.038883
     -1.87915     -0.26002      8.21034        -0.047170      0.078209     -0.015737
     -1.87998     -0.31964     11.38266        -0.032002      0.073471      0.014607
     -0.69979      5.06068      6.39674         0.015438     -0.040373      0.003647
     -0.62528      1.97658      6.49667        -0.031123     -0.008331     -0.001265
     -0.59173      1.98226      3.36974         0.021617     -0.040823      0.010718
      0.71373     -1.93558      8.22778         0.007172     -0.004894     -0.005312
      0.73672     -1.94415     11.45021         0.041602      0.016408     -0.029160
      0.88896     -4.99841      8.31442         0.013485     -0.045298     -0.038985
      2.07544      0.26191      3.41472         0.029749      0.004086     -0.023970
      4.92775      1.87165      6.47404        -0.078529     -0.063578      0.019781
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.22866117 eV

  ML energy  without entropy=     -319.22866117  ML energy(sigma->0) =     -319.22866117

      MLFF:  cpu time      0.0119: real time      0.0121
     LOOP+:  cpu time      0.0119: real time      0.0121

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.15439873


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




--------------------------------------- Ionic step      181  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.73528   -14.76393   -14.41471     0.54351    -0.86160    -0.34842
  in kB     -29.34278   -29.39984   -28.70442     1.08231    -1.71573    -0.69382
  external pressure =      -29.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283720.10 kB
  total pressure  = 283690.95 kB
  Total+kin. 41100.801  355066.617  454905.440  -69057.725  377148.714  -91142.792
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10333      0.24311      6.52121         0.025276     -0.010883      0.026519
     -3.50267      2.65569      9.53151         0.022356      0.080719      0.036220
      1.26819     -2.38370      4.77219         0.122876     -0.034725     -0.076857
      0.35646     -2.10250      5.28960        -0.117188      0.056628      0.044824
      1.33390     -2.35386      3.68651         0.005822     -0.011249      0.039990
      2.12137     -2.71739      5.35877        -0.043442      0.010400      0.031623
     -5.05158     -1.70832      9.72821         0.005938     -0.011754     -0.048810
     -4.25369     -3.36199      7.82509         0.003380      0.058261     -0.012827
     -3.35183     -0.86086      7.87245         0.150725      0.074501      0.003956
     -1.74905      0.08864      9.80679        -0.004107      0.008447     -0.056341
     -1.75239      1.33541      2.44461         0.049039     -0.006216      0.020787
     -1.72510      1.14311      7.39410        -0.025158     -0.093163      0.046040
     -1.07047      1.88450      4.91973         0.009953     -0.002790      0.041431
     -0.82545      3.54057      6.96331         0.015442      0.067417     -0.012958
     -0.75467     -1.33949      7.76432         0.248667     -0.176311     -0.015790
     -0.55540     -1.07323     11.93450         0.049143     -0.016697     -0.004090
     -4.27057      1.82142      9.43790        -0.100950     -0.024084      0.023450
      0.73149     -3.49268      7.70261        -0.004226     -0.099779      0.004945
      0.81155      5.59006      6.68834        -0.054871     -0.038757     -0.003639
      0.77768      1.15462      3.10019        -0.058104      0.017416     -0.012536
      0.83765     -1.86226      9.83897         0.002526     -0.003329      0.095561
      0.86505      1.45276      6.71573         0.039967     -0.023985     -0.002116
      1.48575     -4.93143      9.81474         0.009056      0.010549     -0.017836
      1.90996     -1.13465      7.54810         0.030828      0.048815     -0.040428
      1.91560     -0.49431      4.86530         0.002730     -0.001352     -0.049426
     -2.08615      1.06027     12.22621         0.021700     -0.044003     -0.034120
      2.07521     -1.30763     12.13982         0.000325     -0.001640      0.000766
     -1.78619      5.98035      7.18211         0.003367     -0.007519      0.002540
      3.39249      1.19799      3.39322        -0.022132     -0.008640     -0.005861
      3.68098      0.90347      6.61157         0.049165      0.043129     -0.006916
      4.55298      3.38666      6.99947        -0.001103      0.017099      0.003301
     -4.62939     -1.81255      8.15884        -0.040504     -0.083591      0.039136
     -1.87730     -0.26094      8.20959        -0.209068      0.182456      0.005423
     -1.88001     -0.31886     11.38122        -0.001834      0.065591      0.036827
     -0.69803      5.05882      6.39607         0.045911     -0.067959      0.031093
     -0.62532      1.97452      6.49595        -0.045966      0.011298     -0.052624
     -0.59077      1.98030      3.36846         0.024157     -0.047235     -0.015283
      0.71656     -1.93590      8.22764        -0.102589      0.047155     -0.017812
      0.73884     -1.94414     11.44995        -0.013643      0.016442     -0.062244
      0.88934     -4.99925      8.31285        -0.024745      0.063501     -0.024304
      2.07659      0.26061      3.41290         0.042235     -0.011286      0.040836
      4.92855      1.87217      6.47358        -0.110956     -0.052876     -0.002450
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.23037801 eV

  ML energy  without entropy=     -319.23037801  ML energy(sigma->0) =     -319.23037801

      MLFF:  cpu time      0.0119: real time      0.0121
     LOOP+:  cpu time      0.0119: real time      0.0121

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.30523774


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




--------------------------------------- Ionic step      182  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.75206   -14.79182   -14.43334     0.51964    -0.88660    -0.35554
  in kB     -29.37619   -29.45538   -28.74152     1.03477    -1.76551    -0.70801
  external pressure =      -29.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283720.10 kB
  total pressure  = 283690.91 kB
  Total+kin. 41100.768  355066.561  454905.403  -69057.772  377148.664  -91142.806
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10331      0.24310      6.52060         0.025236     -0.011217      0.019211
     -3.50192      2.65847      9.53214         0.034227      0.123450      0.042453
      1.26535     -2.39185      4.77154         0.085939     -0.130210     -0.081632
      0.35637     -2.10262      5.28951        -0.117913      0.057163      0.044300
      1.33392     -2.35397      3.68619         0.005497     -0.013210      0.037305
      2.12119     -2.71789      5.35874        -0.045799      0.004733      0.031659
     -5.05157     -1.70827      9.72825         0.006081     -0.011111     -0.048489
     -4.25372     -3.36194      7.82509         0.003083      0.058717     -0.012901
     -3.35190     -0.86069      7.87254         0.150037      0.076154      0.004866
     -1.74916      0.08880      9.80680        -0.004971      0.009895     -0.056264
     -1.75237      1.33545      2.44462         0.049269     -0.005711      0.020909
     -1.72523      1.14327      7.39422        -0.026428     -0.091771      0.047256
     -1.07048      1.88450      4.91972         0.009852     -0.002874      0.041325
     -0.82557      3.54056      6.96334         0.014332      0.067256     -0.012814
     -0.75471     -1.33949      7.76434         0.248392     -0.176662     -0.015785
     -0.55539     -1.07322     11.93449         0.049331     -0.016596     -0.004110
     -4.26878      1.82323      9.43801        -0.081854     -0.008736      0.025617
      0.73156     -3.49263      7.70237        -0.003628     -0.099282      0.002116
      0.81156      5.59005      6.68834        -0.054717     -0.038978     -0.003767
      0.77767      1.15480      3.09973        -0.058123      0.019295     -0.017569
      0.83764     -1.86228      9.83898         0.002371     -0.003485      0.095643
      0.86502      1.45291      6.71611         0.039697     -0.022504      0.002034
      1.48579     -4.93138      9.81473         0.009457      0.011138     -0.018051
      1.90996     -1.13461      7.54809         0.030868      0.048859     -0.040801
      1.91620     -0.49174      4.86558         0.010544      0.027731     -0.047816
     -2.08612      1.06036     12.22607         0.021897     -0.042930     -0.035724
      2.07522     -1.30761     12.13984         0.000440     -0.001284      0.000948
     -1.78629      5.98027      7.18239         0.002383     -0.008252      0.005203
      3.39264      1.19828      3.39255        -0.020527     -0.005222     -0.013916
      3.68108      0.90352      6.61190         0.050333      0.043773     -0.002924
      4.55301      3.38670      6.99948        -0.000639      0.017491      0.003408
     -4.62939     -1.81256      8.15888        -0.040521     -0.083778      0.039454
     -1.87728     -0.26091      8.20960        -0.208729      0.182464      0.005397
     -1.88002     -0.31889     11.38125        -0.001836      0.065195      0.037112
     -0.69812      5.05891      6.39619         0.044945     -0.067032      0.032355
     -0.62521      1.97449      6.49593        -0.044724      0.010858     -0.052914
     -0.59065      1.98025      3.36844         0.025591     -0.047873     -0.015550
      0.71663     -1.93581      8.22766        -0.101705      0.047992     -0.017738
      0.73886     -1.94414     11.44996        -0.013453      0.016380     -0.062123
      0.88930     -4.99925      8.31285        -0.025285      0.063257     -0.024279
      2.07660      0.26078      3.41355         0.042396     -0.009774      0.048688
      4.92852      1.87214      6.47361        -0.111346     -0.053308     -0.002094
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.23097816 eV

  ML energy  without entropy=     -319.23097816  ML energy(sigma->0) =     -319.23097816

      MLFF:  cpu time      0.0106: real time      0.0127
     LOOP+:  cpu time      0.0106: real time      0.0127

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.30521678
    curvature along the dimer direction:  -11.9171
    trial alpha (deg):    3.2373


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




--------------------------------------- Ionic step      183  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.78611   -14.83132   -14.43460     0.47970    -0.89153    -0.36384
  in kB     -29.44400   -29.53403   -28.74402     0.95524    -1.77533    -0.72453
  external pressure =      -29.24 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 282645.49 kB
  total pressure  = 282616.25 kB
  Total+kin. 35989.302  362045.400  449814.035  -63291.832  378698.688  -81764.973
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10332      0.24309      6.52060         0.025136     -0.011631      0.018373
     -3.50180      2.65887      9.53209        -0.014043      0.069685      0.037521
      1.26523     -2.39177      4.77167         0.092944     -0.133498     -0.087872
      0.35638     -2.10254      5.28953        -0.122439      0.058712      0.047031
      1.33390     -2.35400      3.68624         0.005033     -0.012416      0.039802
      2.12118     -2.71788      5.35875        -0.047513      0.005580      0.031345
     -5.05157     -1.70827      9.72824         0.006076     -0.011310     -0.048470
     -4.25372     -3.36195      7.82508         0.003072      0.058609     -0.012915
     -3.35189     -0.86071      7.87254         0.150272      0.076255      0.004816
     -1.74914      0.08878      9.80680        -0.004824      0.009917     -0.056282
     -1.75237      1.33545      2.44462         0.049194     -0.005713      0.020852
     -1.72522      1.14325      7.39421        -0.026444     -0.091595      0.047302
     -1.07048      1.88450      4.91972         0.009750     -0.002845      0.041521
     -0.82556      3.54056      6.96333         0.014073      0.067059     -0.012491
     -0.75470     -1.33950      7.76433         0.248447     -0.176697     -0.015816
     -0.55539     -1.07322     11.93450         0.049351     -0.016563     -0.004098
     -4.26887      1.82297      9.43804        -0.034138      0.044287      0.031436
      0.73155     -3.49263      7.70237        -0.003474     -0.099508      0.002025
      0.81156      5.59005      6.68834        -0.054677     -0.039011     -0.003756
      0.77767      1.15479      3.09975        -0.058276      0.019423     -0.017519
      0.83764     -1.86228      9.83898         0.002388     -0.003456      0.095602
      0.86502      1.45290      6.71610         0.039648     -0.022475      0.002024
      1.48579     -4.93138      9.81473         0.009435      0.011116     -0.018050
      1.90996     -1.13463      7.54808         0.030988      0.048993     -0.040844
      1.91623     -0.49181      4.86550         0.010682      0.028756     -0.045055
     -2.08613      1.06036     12.22608         0.022085     -0.043008     -0.035916
      2.07522     -1.30761     12.13984         0.000360     -0.001372      0.000861
     -1.78628      5.98028      7.18236         0.002349     -0.008647      0.005108
      3.39263      1.19828      3.39255        -0.020439     -0.005213     -0.013834
      3.68108      0.90352      6.61190         0.050218      0.043677     -0.002938
      4.55301      3.38670      6.99948        -0.000652      0.017437      0.003398
     -4.62939     -1.81257      8.15887        -0.040517     -0.083684      0.039502
     -1.87727     -0.26093      8.20960        -0.208867      0.182329      0.005419
     -1.88002     -0.31889     11.38125        -0.001970      0.065097      0.037098
     -0.69812      5.05891      6.39618         0.045046     -0.066659      0.032118
     -0.62521      1.97448      6.49593        -0.044484      0.010758     -0.053262
     -0.59065      1.98025      3.36844         0.025858     -0.047956     -0.015673
      0.71663     -1.93582      8.22765        -0.101890      0.048119     -0.017477
      0.73886     -1.94414     11.44996        -0.013377      0.016398     -0.062099
      0.88930     -4.99926      8.31285        -0.025638      0.063407     -0.024231
      2.07660      0.26076      3.41355         0.042428     -0.009188      0.047547
      4.92852      1.87213      6.47361        -0.111172     -0.053169     -0.002104
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.23099353 eV

  ML energy  without entropy=     -319.23099353  ML energy(sigma->0) =     -319.23099353

      MLFF:  cpu time      0.0100: real time      0.0176
     LOOP+:  cpu time      0.0100: real time      0.0176

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.30528388
    alpha smaller than MINROT, no rotation 


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




--------------------------------------- Ionic step      184  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.75453   -14.76017   -14.39214     0.56097    -0.86058    -0.34435
  in kB     -29.38113   -29.39235   -28.65948     1.11708    -1.71371    -0.68571
  external pressure =      -29.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283720.10 kB
  total pressure  = 283690.96 kB
  Total+kin. 41100.763  355066.624  454905.485  -69057.690  377148.716  -91142.784
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10353      0.24302      6.52113         0.027066     -0.009612      0.027227
     -3.50392      2.65661      9.53288         0.010255      0.065288      0.033316
      1.26810     -2.38344      4.77258         0.097020     -0.026492     -0.057999
      0.35570     -2.10127      5.28945        -0.101779      0.051465      0.035494
      1.33427     -2.35416      3.68727         0.007756     -0.011388      0.027663
      2.12028     -2.71708      5.36017        -0.035914      0.007498      0.034828
     -5.05124     -1.70896      9.72806         0.005008     -0.010987     -0.041126
     -4.25321     -3.36232      7.82483         0.002708      0.057253     -0.011922
     -3.35156     -0.86106      7.87233         0.139500      0.068772      0.004061
     -1.74946      0.08901      9.80662        -0.003893      0.009719     -0.053062
     -1.75224      1.33541      2.44426         0.046655     -0.006859      0.019705
     -1.72533      1.14285      7.39375        -0.022778     -0.084178      0.040491
     -1.07037      1.88433      4.91940         0.009346     -0.002716      0.046827
     -0.82515      3.54035      6.96329         0.014644      0.059859     -0.012520
     -0.75437     -1.33935      7.76450         0.241225     -0.169407     -0.014035
     -0.55504     -1.07296     11.93409         0.043488     -0.012592     -0.005470
     -4.27265      1.82288      9.43897        -0.087736     -0.009607      0.025438
      0.73151     -3.49249      7.70230        -0.003171     -0.106845      0.005586
      0.81188      5.58970      6.68828        -0.052609     -0.035934     -0.004061
      0.77752      1.15396      3.10000        -0.051430      0.013364     -0.012285
      0.83806     -1.86242      9.83900         0.003393     -0.002790      0.086163
      0.86500      1.45231      6.71564         0.035011     -0.021502     -0.002723
      1.48563     -4.93119      9.81452         0.007475      0.009272     -0.016819
      1.91028     -1.13467      7.54803         0.030372      0.047363     -0.038829
      1.91616     -0.49440      4.86534         0.003495     -0.000083     -0.054398
     -2.08616      1.06021     12.22618         0.022646     -0.041500     -0.033946
      2.07539     -1.30795     12.13984         0.005103      0.000514      0.003239
     -1.78583      5.98002      7.18214         0.004924     -0.009650     -0.000309
      3.39238      1.19816      3.39283        -0.019264     -0.007142     -0.006138
      3.68118      0.90369      6.61154         0.035816      0.033423     -0.005811
      4.55297      3.38675      6.99944        -0.000459      0.014104      0.002833
     -4.62923     -1.81299      8.15883        -0.033606     -0.081084      0.032466
     -1.87746     -0.26070      8.20949        -0.199086      0.168602      0.006837
     -1.88002     -0.31861     11.38108         0.003691      0.053999      0.034818
     -0.69767      5.05840      6.39603         0.043647     -0.062028      0.029142
     -0.62542      1.97422      6.49573        -0.041399      0.011606     -0.052481
     -0.59057      1.97990      3.36823         0.021751     -0.041253     -0.018113
      0.71677     -1.93585      8.22759        -0.101473      0.049439     -0.014882
      0.73914     -1.94410     11.44977        -0.018979      0.013540     -0.058490
      0.88935     -4.99925      8.31255        -0.027964      0.071225     -0.019348
      2.07685      0.26039      3.41271         0.037418     -0.011994      0.044017
      4.92844      1.87213      6.47350        -0.097871     -0.040661     -0.005385
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.23123785 eV

  ML energy  without entropy=     -319.23123785  ML energy(sigma->0) =     -319.23123785

      MLFF:  cpu time      0.0113: real time      0.0123
     LOOP+:  cpu time      0.0113: real time      0.0123

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.29510232


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




--------------------------------------- Ionic step      185  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.04279   -14.71005   -14.06656     0.80713    -0.84488    -0.29600
  in kB     -29.95513   -29.29254   -28.01114     1.60726    -1.68244    -0.58944
  external pressure =      -29.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283720.10 kB
  total pressure  = 283691.02 kB
  Total+kin. 41100.189  355066.724  454906.134  -69057.200  377148.748  -91142.688
  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)
 -----------------------------------------------------------------------------------
      2.10641      0.24181      6.52008         0.052467      0.008657      0.037513
     -3.52173      2.66966      9.55251        -0.171158     -0.157536     -0.009706
      1.26682     -2.37963      4.77815        -0.265878      0.093482      0.208888
      0.34480     -2.08370      5.28736         0.116909     -0.024063     -0.093787
      1.33957     -2.35844      3.69810         0.036012     -0.015197     -0.148599
      2.10477     -2.71264      5.38012         0.066378     -0.032148      0.079199
     -5.04646     -1.71813      9.72593        -0.008122      0.000290      0.068827
     -4.24629     -3.36706      7.82124        -0.007118      0.042985      0.001168
     -3.34768     -0.86394      7.87064        -0.019456     -0.013329      0.005241
     -1.75529      0.09439      9.80417        -0.000432      0.027276     -0.006195
     -1.75015      1.33540      2.43931         0.012530     -0.015794      0.004320
     -1.72868      1.13907      7.38878         0.011691      0.044795     -0.040072
     -1.06886      1.88191      4.91475         0.000641     -0.001731      0.123878
     -0.82088      3.53720      6.96294         0.003023     -0.048779     -0.005985
     -0.75000     -1.33734      7.76712         0.135987     -0.072046      0.010255
     -0.54993     -1.06904     11.92828        -0.036736      0.045486     -0.024883
     -4.30229      1.84368      9.45429         0.108760      0.200384      0.056022
      0.73172     -3.48988      7.69800         0.011619     -0.206845      0.014691
      0.81665      5.58452      6.68740        -0.019979      0.005131     -0.010408
      0.77527      1.14450      3.09735         0.044495     -0.044926     -0.008482
      0.84384     -1.86456      9.83942         0.015862      0.004818     -0.048531
      0.86427      1.44598      6.71436        -0.035347      0.013731     -0.011460
      1.48392     -4.92781      9.81127        -0.015083     -0.009055     -0.002586
      1.91491     -1.13500      7.54715         0.023871      0.026542     -0.015997
      1.92408     -0.49569      4.86601         0.014143      0.017258     -0.125156
     -2.08641      1.05945     12.22575         0.036244     -0.005677     -0.031174
      2.07792     -1.31249     12.14005         0.073343      0.031160      0.038662
     -1.78058      5.97536      7.18253         0.027000     -0.039851     -0.040581
      3.39082      1.20050      3.38729         0.021083      0.013937     -0.010033
      3.68405      0.90681      6.61119        -0.157443     -0.107310      0.010379
      4.55284      3.38801      6.99903         0.008540     -0.028359     -0.003937
     -4.62697     -1.81923      8.15863         0.064193     -0.045814     -0.063167
     -1.87976     -0.25718      8.20803        -0.058211     -0.028364      0.029437
     -1.88014     -0.31494     11.37904         0.081650     -0.111649      0.004953
     -0.69244      5.05229      6.39552         0.011794      0.023147      0.000923
     -0.62688      1.97007      6.49256         0.023595      0.016254     -0.050716
     -0.58777      1.97419      3.36498        -0.012790      0.044282     -0.058530
      0.71982     -1.93510      8.22676        -0.085199      0.081708      0.026859
      0.74334     -1.94359     11.44732        -0.095341     -0.027800     -0.004261
      0.88944     -4.99916      8.30839        -0.074190      0.181012      0.051463
      2.08064      0.25720      3.40998        -0.031203     -0.021747      0.088919
      4.92681      1.87165      6.47242         0.091857      0.135683     -0.047351
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.23715182 eV

  ML energy  without entropy=     -319.23715182  ML energy(sigma->0) =     -319.23715182

      MLFF:  cpu time      0.0102: real time      0.0140
     LOOP+:  cpu time      0.0102: real time      0.0140

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.35080492


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




--------------------------------------- Ionic step      186  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.05974   -14.73959   -14.08502     0.78480    -0.87094    -0.30233
  in kB     -29.98889   -29.35137   -28.04790     1.56279    -1.73433    -0.60204
  external pressure =      -29.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283720.10 kB
  total pressure  = 283690.97 kB
  Total+kin. 41100.155  355066.665  454906.097  -69057.244  377148.696  -91142.700
  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)
 -----------------------------------------------------------------------------------
      2.10640      0.24180      6.51948         0.052450      0.008393      0.030426
     -3.52098      2.67244      9.55315        -0.157085     -0.112792     -0.004404
      1.26397     -2.38779      4.77750        -0.307102     -0.001790      0.207526
      0.34471     -2.08382      5.28727         0.117608     -0.025936     -0.095562
      1.33959     -2.35855      3.69778         0.036251     -0.016167     -0.152630
      2.10459     -2.71314      5.38009         0.064938     -0.037206      0.079653
     -5.04646     -1.71809      9.72597        -0.007964      0.000981      0.069125
     -4.24632     -3.36702      7.82124        -0.007383      0.043458      0.001071
     -3.34775     -0.86377      7.87073        -0.020145     -0.011776      0.006109
     -1.75540      0.09455      9.80419        -0.001224      0.028657     -0.006094
     -1.75013      1.33544      2.43933         0.012787     -0.015278      0.004448
     -1.72882      1.13923      7.38890         0.010459      0.046066     -0.038918
     -1.06887      1.88190      4.91474         0.000555     -0.001830      0.123737
     -0.82100      3.53720      6.96296         0.001982     -0.048872     -0.005936
     -0.75004     -1.33734      7.76714         0.135730     -0.072447      0.010211
     -0.54992     -1.06903     11.92827        -0.036560      0.045599     -0.024908
     -4.30051      1.84549      9.45440         0.126807      0.214667      0.058449
      0.73179     -3.48983      7.69776         0.012173     -0.206284      0.011854
      0.81665      5.58450      6.68740        -0.019800      0.004916     -0.010543
      0.77527      1.14468      3.09690         0.044535     -0.043114     -0.013508
      0.84383     -1.86457      9.83943         0.015702      0.004654     -0.048474
      0.86424      1.44613      6.71475        -0.035720      0.015236     -0.007294
      1.48395     -4.92776      9.81126        -0.014675     -0.008454     -0.002856
      1.91491     -1.13496      7.54715         0.023846      0.026455     -0.016445
      1.92469     -0.49311      4.86629         0.021969      0.046438     -0.124511
     -2.08639      1.05955     12.22561         0.036435     -0.004564     -0.032697
      2.07793     -1.31246     12.14007         0.073453      0.031522      0.038843
     -1.78068      5.97528      7.18280         0.026025     -0.040416     -0.037898
      3.39097      1.20078      3.38662         0.022633      0.017418     -0.018294
      3.68415      0.90686      6.61152        -0.156301     -0.106689      0.014463
      4.55287      3.38805      6.99904         0.009001     -0.027944     -0.003827
     -4.62697     -1.81924      8.15866         0.064127     -0.046019     -0.062834
     -1.87974     -0.25715      8.20803        -0.057830     -0.028384      0.029361
     -1.88015     -0.31496     11.37907         0.081648     -0.112058      0.005255
     -0.69253      5.05238      6.39564         0.010785      0.023985      0.002252
     -0.62678      1.97004      6.49254         0.024870      0.015807     -0.050920
     -0.58764      1.97414      3.36496        -0.011478      0.043675     -0.058735
      0.71989     -1.93501      8.22677        -0.084282      0.082614      0.026903
      0.74335     -1.94359     11.44733        -0.095141     -0.027868     -0.004126
      0.88939     -4.99916      8.30840        -0.074760      0.180589      0.051450
      2.08065      0.25738      3.41063        -0.030864     -0.020529      0.097293
      4.92678      1.87162      6.47245         0.091546      0.135285     -0.047017
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.23767583 eV

  ML energy  without entropy=     -319.23767583  ML energy(sigma->0) =     -319.23767583

      MLFF:  cpu time      0.0118: real time      0.0121
     LOOP+:  cpu time      0.0118: real time      0.0121

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.37065109
    curvature along the dimer direction:  -12.0320
    trial alpha (deg):    4.4067


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




--------------------------------------- Ionic step      187  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.09927   -14.78715   -14.09124     0.73331    -0.87582    -0.31743
  in kB     -30.06761   -29.44607   -28.06030     1.46025    -1.74405    -0.63211
  external pressure =      -29.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 282567.03 kB
  total pressure  = 282537.84 kB
  Total+kin. 30335.185  370726.885  446551.455  -53080.158  381601.073  -69450.267
  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)
 -----------------------------------------------------------------------------------
      2.10640      0.24179      6.51949         0.052214      0.007751      0.028934
     -3.52078      2.67290      9.55305        -0.218458     -0.178745     -0.010364
      1.26370     -2.38765      4.77777        -0.286980     -0.009518      0.189202
      0.34479     -2.08384      5.28724         0.104827     -0.021209     -0.087899
      1.33959     -2.35854      3.69777         0.034658     -0.015392     -0.142962
      2.10462     -2.71310      5.38012         0.060279     -0.035314      0.078212
     -5.04645     -1.71808      9.72596        -0.007984      0.000723      0.069264
     -4.24631     -3.36702      7.82124        -0.007444      0.043336      0.001056
     -3.34774     -0.86379      7.87072        -0.019782     -0.011624      0.006046
     -1.75538      0.09453      9.80419        -0.001010      0.028697     -0.006228
     -1.75013      1.33544      2.43933         0.012568     -0.015305      0.004311
     -1.72880      1.13920      7.38889         0.010446      0.046416     -0.038867
     -1.06887      1.88190      4.91474         0.000376     -0.001774      0.124251
     -0.82098      3.53720      6.96295         0.001613     -0.049387     -0.005425
     -0.75003     -1.33736      7.76713         0.135797     -0.072447      0.010183
     -0.54992     -1.06903     11.92827        -0.036479      0.045614     -0.024892
     -4.30065      1.84517      9.45444         0.187188      0.279831      0.065798
      0.73178     -3.48983      7.69776         0.012378     -0.206633      0.011770
      0.81666      5.58450      6.68740        -0.019815      0.004834     -0.010517
      0.77527      1.14467      3.09692         0.044273     -0.042895     -0.013353
      0.84383     -1.86457      9.83942         0.015728      0.004714     -0.048495
      0.86424      1.44612      6.71473        -0.035532      0.015162     -0.007232
      1.48395     -4.92776      9.81125        -0.014712     -0.008495     -0.002786
      1.91490     -1.13499      7.54713         0.024174      0.026825     -0.016599
      1.92471     -0.49320      4.86618         0.021828      0.047514     -0.119257
     -2.08639      1.05955     12.22562         0.036789     -0.004797     -0.033071
      2.07793     -1.31246     12.14007         0.073337      0.031428      0.038727
     -1.78067      5.97530      7.18278         0.026120     -0.041261     -0.038159
      3.39096      1.20078      3.38661         0.022861      0.017440     -0.018104
      3.68415      0.90686      6.61153        -0.156261     -0.106684      0.014433
      4.55287      3.38805      6.99904         0.008985     -0.028077     -0.003844
     -4.62697     -1.81925      8.15866         0.064179     -0.045939     -0.062777
     -1.87973     -0.25717      8.20803        -0.058121     -0.028649      0.029490
     -1.88015     -0.31497     11.37907         0.081444     -0.112150      0.005274
     -0.69253      5.05237      6.39563         0.010932      0.024851      0.001792
     -0.62678      1.97004      6.49254         0.024929      0.015783     -0.051563
     -0.58765      1.97414      3.36496        -0.010601      0.043397     -0.059008
      0.71989     -1.93502      8.22677        -0.084693      0.082489      0.027385
      0.74335     -1.94359     11.44733        -0.095090     -0.027783     -0.004134
      0.88939     -4.99918      8.30840        -0.075344      0.181023      0.051510
      2.08066      0.25734      3.41065        -0.031235     -0.019121      0.094937
      4.92678      1.87162      6.47245         0.091621      0.135369     -0.047039
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.23763332 eV

  ML energy  without entropy=     -319.23763332  ML energy(sigma->0) =     -319.23763332

      MLFF:  cpu time      0.0119: real time      0.0121
     LOOP+:  cpu time      0.0119: real time      0.0121

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.34386901
    dimer rotated by (deg.):    0.6863
    curvature along the dimer direction:  -12.0543


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




--------------------------------------- Ionic step      188  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.96418   -14.64033   -14.07627     0.86091    -0.86792    -0.25345
  in kB     -29.79860   -29.15370   -28.03049     1.71435    -1.72831    -0.50470
  external pressure =      -28.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283518.67 kB
  total pressure  = 283489.67 kB
  Total+kin. 39236.400  357467.614  453765.010  -66679.079  377920.659  -87794.808
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10674      0.24176      6.52012         0.040984      0.008707      0.033200
     -3.52333      2.67006      9.55372        -0.086272     -0.064797      0.002090
      1.26599     -2.37917      4.77908        -0.223199      0.080539      0.173279
      0.34444     -2.08266      5.28697         0.093080     -0.016420     -0.079918
      1.34001     -2.35875      3.69837         0.032547     -0.015801     -0.124451
      2.10398     -2.71245      5.38159         0.053794     -0.027592      0.072314
     -5.04618     -1.71871      9.72599        -0.006084      0.000050      0.057937
     -4.24587     -3.36724      7.82102        -0.005519      0.032430     -0.000188
     -3.34749     -0.86416      7.87055        -0.024371     -0.017246      0.004051
     -1.75566      0.09481      9.80400         0.000377      0.024722     -0.003770
     -1.74999      1.33535      2.43901         0.007922     -0.014641      0.001447
     -1.72886      1.13896      7.38835         0.010796      0.040716     -0.038035
     -1.06876      1.88175      4.91480         0.001130     -0.001242      0.099636
     -0.82061      3.53687      6.96290         0.003283     -0.046867     -0.005715
     -0.74935     -1.33741      7.76731         0.105441     -0.053240      0.011284
     -0.54971     -1.06867     11.92784        -0.028243      0.038532     -0.022698
     -4.30385      1.84556      9.45541         0.024280      0.107706      0.044507
      0.73177     -3.49029      7.69776         0.009622     -0.168868      0.013820
      0.81689      5.58421      6.68732        -0.011981      0.007392     -0.010639
      0.77526      1.14378      3.09716         0.037633     -0.039677     -0.008308
      0.84425     -1.86468      9.83931         0.015694      0.004280     -0.044847
      0.86413      1.44562      6.71425        -0.031758      0.011165     -0.011805
      1.48377     -4.92762      9.81106        -0.013874     -0.008040      0.002811
      1.91526     -1.13495      7.54705         0.016533      0.017692     -0.009623
      1.92462     -0.49571      4.86571         0.011488      0.012572     -0.110083
     -2.08633      1.05939     12.22564         0.030302     -0.002348     -0.024801
      2.07828     -1.31269     12.14018         0.061860      0.027524      0.031937
     -1.78018      5.97496      7.18244         0.024214     -0.033750     -0.034274
      3.39078      1.20068      3.38691         0.016881      0.011451     -0.008277
      3.68380      0.90671      6.61120        -0.127416     -0.087720      0.008948
      4.55285      3.38801      6.99899         0.007131     -0.023615     -0.002819
     -4.62664     -1.81975      8.15844         0.060281     -0.036028     -0.052193
     -1.88006     -0.25704      8.20802        -0.037955     -0.034092      0.023208
     -1.87992     -0.31502     11.37892         0.067445     -0.101354      0.004035
     -0.69208      5.05197      6.39549         0.009120      0.020266      0.002461
     -0.62691      1.96985      6.49222         0.025978      0.017082     -0.040393
     -0.58762      1.97396      3.36461        -0.009191      0.042234     -0.045208
      0.71978     -1.93483      8.22678        -0.064351      0.065765      0.017824
      0.74334     -1.94363     11.44715        -0.084047     -0.021817      0.001072
      0.88924     -4.99865      8.30827        -0.065405      0.152359      0.044756
      2.08079      0.25694      3.41006        -0.023252     -0.021494      0.073377
      4.92696      1.87200      6.47222         0.075101      0.113464     -0.045948
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.23871552 eV

  ML energy  without entropy=     -319.23871552  ML energy(sigma->0) =     -319.23871552

      MLFF:  cpu time      0.0118: real time      0.0121
     LOOP+:  cpu time      0.0118: real time      0.0121

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.29381980


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




--------------------------------------- Ionic step      189  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.62738   -14.34593   -14.11611     1.08738    -0.96350    -0.07371
  in kB     -29.12792   -28.56746   -28.10981     2.16532    -1.91864    -0.14679
  external pressure =      -28.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283518.67 kB
  total pressure  = 283490.07 kB
  Total+kin. 39237.071  357468.201  453764.931  -66678.628  377920.468  -87794.450
  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)
 -----------------------------------------------------------------------------------
      2.10811      0.24154      6.52027        -0.007416      0.008787      0.015132
     -3.53000      2.67172      9.55880         0.275046      0.326252      0.052399
      1.26250     -2.37723      4.78296        -0.043515      0.025278      0.024624
      0.34293     -2.07832      5.28533        -0.007363      0.016348     -0.021903
      1.34182     -2.36006      3.69949         0.017526     -0.017977     -0.023745
      2.10066     -2.71167      5.38778         0.001305     -0.008525      0.043493
     -5.04502     -1.72112      9.72623         0.002434     -0.000899      0.012486
     -4.24413     -3.36799      7.82008         0.001196     -0.011873     -0.005892
     -3.34669     -0.86507      7.87016        -0.045010     -0.033788     -0.000965
     -1.75720      0.09655      9.80329         0.003846      0.013958      0.006414
     -1.74929      1.33517      2.43776        -0.011399     -0.009811     -0.010594
     -1.72961      1.13849      7.38658         0.007120      0.023604     -0.029522
     -1.06836      1.88109      4.91501         0.003014      0.000750     -0.001769
     -0.81945      3.53547      6.96273         0.004332     -0.038905     -0.004527
     -0.74662     -1.33772      7.76812        -0.022563      0.025022      0.014953
     -0.54879     -1.06711     11.92602         0.007457      0.009385     -0.013555
     -4.31037      1.85340      9.46010        -0.335364     -0.283217     -0.004502
      0.73196     -3.49200      7.69679         0.001170     -0.009813      0.009411
      0.81791      5.58290      6.68697         0.021488      0.016898     -0.011626
      0.77518      1.14077      3.09635         0.008946     -0.017733     -0.007587
      0.84596     -1.86519      9.83885         0.014992      0.002012     -0.029428
      0.86353      1.44411      6.71379        -0.016735      0.000398     -0.013244
      1.48314     -4.92683      9.81017        -0.008829     -0.003806      0.025397
      1.91676     -1.13473      7.54663        -0.014108     -0.019268      0.017039
      1.92689     -0.49581      4.86443         0.000356     -0.007225     -0.046764
     -2.08597      1.05912     12.22516         0.005695      0.011427      0.001580
     -5.86895     -1.31347      7.23925         0.014005      0.012439      0.003893
     -1.77849      5.97326      7.18208         0.012544     -0.008264     -0.007987
      3.39062      1.20147      3.38532        -0.000690      0.001037     -0.000937
      3.68272      0.90628      6.61123        -0.002148     -0.006083      0.003020
      4.55292      3.38802      6.99884         0.001211     -0.003724      0.001887
     -4.62530     -1.82193      8.15765         0.043947      0.005128     -0.006353
     -1.88135     -0.25644      8.20798         0.046125     -0.057144     -0.002448
     -1.87901     -0.31535     11.37845         0.007819     -0.058172      0.000064
     -0.69057      5.05064      6.39537        -0.002078      0.008255      0.008847
     -0.62702      1.96895      6.49079         0.036006      0.020562      0.003092
     -0.58703      1.97297      3.36307         0.006015      0.033684      0.010238
      0.71959     -1.93368      8.22688         0.023726     -0.000467     -0.019357
      0.74334     -1.94382     11.44646        -0.036987      0.003121      0.023303
      0.88839     -4.99652      8.30778        -0.028877      0.031536      0.017463
      2.08142      0.25585      3.41039         0.009983     -0.020127      0.008136
      4.92760      1.87345      6.47138         0.005778      0.020939     -0.040163
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.24162862 eV

  ML energy  without entropy=     -319.24162862  ML energy(sigma->0) =     -319.24162862

      MLFF:  cpu time      0.0100: real time      0.0190
     LOOP+:  cpu time      0.0100: real time      0.0190

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.43897755


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




--------------------------------------- Ionic step      190  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.65247   -14.38007   -14.13477     1.05673    -0.98944    -0.08159
  in kB     -29.17787   -28.63545   -28.14698     2.10430    -1.97030    -0.16247
  external pressure =      -28.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283518.67 kB
  total pressure  = 283490.02 kB
  Total+kin. 39237.021  357468.133  453764.894  -66678.689  377920.417  -87794.466
  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)
 -----------------------------------------------------------------------------------
      2.10810      0.24153      6.51966        -0.007419      0.008270      0.007630
     -3.52922      2.67457      9.55942         0.279259      0.362136      0.057132
      1.25961     -2.38536      4.78236        -0.082899     -0.070032      0.021883
      0.34285     -2.07844      5.28523        -0.007571      0.015883     -0.022869
      1.34184     -2.36017      3.69917         0.017365     -0.019708     -0.026747
      2.10048     -2.71216      5.38775        -0.000680     -0.013876      0.043753
     -5.04501     -1.72108      9.72627         0.002592     -0.000229      0.012817
     -4.24416     -3.36795      7.82008         0.000933     -0.011431     -0.006003
     -3.34677     -0.86490      7.87025        -0.045660     -0.032242     -0.000112
     -1.75731      0.09670      9.80330         0.003104      0.015351      0.006503
     -1.74927      1.33521      2.43777        -0.011172     -0.009296     -0.010488
     -1.72974      1.13864      7.38670         0.005894      0.024937     -0.028362
     -1.06837      1.88108      4.91501         0.002902      0.000654     -0.001808
     -0.81956      3.53547      6.96276         0.003252     -0.039062     -0.004430
     -0.74665     -1.33773      7.76815        -0.022791      0.024617      0.014918
     -0.54878     -1.06710     11.92601         0.007645      0.009505     -0.013577
     -4.30861      1.85516      9.46022        -0.307785     -0.260405     -0.001317
      0.73203     -3.49195      7.69656         0.001766     -0.009464      0.006544
      0.81792      5.58288      6.68696         0.021669      0.016677     -0.011761
      0.77518      1.14095      3.09590         0.008976     -0.015920     -0.012595
      0.84594     -1.86520      9.83886         0.014833      0.001852     -0.029371
      0.86350      1.44426      6.71417        -0.017094      0.001891     -0.009092
      1.48318     -4.92678      9.81016        -0.008423     -0.003205      0.025124
      1.91676     -1.13469      7.54662        -0.014090     -0.019301      0.016556
      1.92750     -0.49324      4.86469         0.008379      0.021834     -0.045176
     -2.08595      1.05922     12.22502         0.005960      0.012494     -0.000017
     -5.86894     -1.31344      7.23927         0.014100      0.012790      0.004059
     -1.77858      5.97318      7.18235         0.011609     -0.008980     -0.005458
      3.39077      1.20175      3.38465         0.000910      0.004572     -0.009239
      3.68282      0.90634      6.61157        -0.000995     -0.005424      0.007123
      4.55295      3.38805      6.99885         0.001674     -0.003331      0.001994
     -4.62530     -1.82194      8.15768         0.043884      0.004956     -0.006007
     -1.88133     -0.25641      8.20798         0.046465     -0.057222     -0.002506
     -1.87902     -0.31537     11.37848         0.007799     -0.058613      0.000374
     -0.69065      5.05072      6.39548        -0.003070      0.009204      0.010118
     -0.62691      1.96892      6.49077         0.037291      0.020115      0.002792
     -0.58691      1.97292      3.36305         0.007452      0.033038      0.009972
      0.71966     -1.93359      8.22689         0.024584      0.000538     -0.019269
      0.74335     -1.94383     11.44647        -0.036776      0.003062      0.023434
      0.88835     -4.99652      8.30778        -0.029578      0.031269      0.017470
      2.08143      0.25602      3.41104         0.010307     -0.018396      0.015808
      4.92757      1.87342      6.47142         0.005403      0.020493     -0.039800
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.24219011 eV

  ML energy  without entropy=     -319.24219011  ML energy(sigma->0) =     -319.24219011

      MLFF:  cpu time      0.0119: real time      0.0122
     LOOP+:  cpu time      0.0119: real time      0.0122

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.46086035
    curvature along the dimer direction:  -11.9954
    trial alpha (deg):    2.8702


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




--------------------------------------- Ionic step      191  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.62622   -14.35577   -14.13859     1.07869    -0.98632    -0.08337
  in kB     -29.12561   -28.58705   -28.15458     2.14802    -1.96409    -0.16602
  external pressure =      -28.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284850.22 kB
  total pressure  = 284821.60 kB
  Total+kin. 37343.761  366636.237  450484.804  -52955.855  380631.241  -66061.161
  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)
 -----------------------------------------------------------------------------------
      2.10810      0.24151      6.51965        -0.007559      0.008207      0.007165
     -3.52944      2.67464      9.55930         0.306892      0.390968      0.061791
      1.25942     -2.38526      4.78255        -0.070366     -0.073641      0.010866
      0.34288     -2.07840      5.28524        -0.015409      0.018712     -0.018236
      1.34182     -2.36019      3.69920         0.016213     -0.019247     -0.021322
      2.10049     -2.71214      5.38778        -0.003678     -0.013262      0.042988
     -5.04501     -1.72107      9.72626         0.002594     -0.000186      0.012728
     -4.24416     -3.36795      7.82008         0.000883     -0.011491     -0.005974
     -3.34676     -0.86492      7.87024        -0.045658     -0.031958     -0.000001
     -1.75729      0.09668      9.80330         0.002883      0.015433      0.006372
     -1.74927      1.33521      2.43777        -0.011184     -0.009322     -0.010476
     -1.72973      1.13862      7.38669         0.005629      0.025022     -0.028101
     -1.06837      1.88108      4.91501         0.002873      0.000666     -0.001960
     -0.81955      3.53546      6.96275         0.003260     -0.039155     -0.004392
     -0.74665     -1.33774      7.76813        -0.022831      0.024673      0.014928
     -0.54878     -1.06710     11.92601         0.007760      0.009404     -0.013541
     -4.30834      1.85523      9.46029        -0.335395     -0.290032     -0.005171
      0.73202     -3.49196      7.69656         0.001751     -0.009360      0.006655
      0.81792      5.58288      6.68696         0.021562      0.016592     -0.011775
      0.77518      1.14093      3.09592         0.008676     -0.015692     -0.012573
      0.84594     -1.86520      9.83886         0.014868      0.001892     -0.029325
      0.86350      1.44425      6.71415        -0.016774      0.001677     -0.009170
      1.48317     -4.92678      9.81015        -0.008511     -0.003261      0.025286
      1.91676     -1.13471      7.54661        -0.013939     -0.019080      0.016547
      1.92753     -0.49331      4.86463         0.008185      0.022220     -0.042862
     -2.08595      1.05922     12.22502         0.005885      0.012395     -0.000194
     -5.86894     -1.31344      7.23926         0.014162      0.012833      0.004079
     -1.77857      5.97319      7.18232         0.011584     -0.009041     -0.005467
      3.39076      1.20176      3.38464         0.000869      0.004483     -0.009095
      3.68282      0.90634      6.61157        -0.001122     -0.005542      0.007063
      4.55295      3.38805      6.99885         0.001682     -0.003370      0.001968
     -4.62531     -1.82194      8.15768         0.043924      0.004809     -0.006034
     -1.88132     -0.25643      8.20797         0.046547     -0.057121     -0.002445
     -1.87901     -0.31538     11.37847         0.007840     -0.058494      0.000380
     -0.69065      5.05072      6.39548        -0.002941      0.009269      0.010094
     -0.62691      1.96891      6.49077         0.037236      0.020142      0.002739
     -0.58691      1.97291      3.36305         0.007680      0.032898      0.009971
      0.71966     -1.93359      8.22689         0.024444      0.000031     -0.019295
      0.74335     -1.94383     11.44647        -0.036870      0.003071      0.023390
      0.88834     -4.99654      8.30778        -0.029360      0.031536      0.017408
      2.08144      0.25601      3.41103         0.010197     -0.018318      0.014894
      4.92757      1.87341      6.47141         0.005517      0.020640     -0.039902
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.24205352 eV

  ML energy  without entropy=     -319.24205352  ML energy(sigma->0) =     -319.24205352

      MLFF:  cpu time      0.0100: real time      0.0212
     LOOP+:  cpu time      0.0100: real time      0.0212

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.50085583
    dimer rotated by (deg.):    0.7806
    curvature along the dimer direction:  -12.0118


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




--------------------------------------- Ionic step      192  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.78682   -14.53041   -14.14861     0.86781    -1.01794    -0.10419
  in kB     -29.44543   -28.93482   -28.17452     1.72810    -2.02706    -0.20748
  external pressure =      -28.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283864.18 kB
  total pressure  = 283835.33 kB
  Total+kin. 38466.502  360097.266  452942.225  -62967.197  378883.140  -82000.755
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10834      0.24153      6.52036        -0.015981      0.006449      0.008334
     -3.53002      2.67355      9.56002         0.028281      0.067380      0.023219
      1.26162     -2.37679      4.78382         0.006330      0.001640     -0.012866
      0.34261     -2.07741      5.28491        -0.033988      0.025654     -0.006815
      1.34225     -2.36039      3.69960         0.013794     -0.016550      0.003051
      2.10003     -2.71156      5.38916        -0.015313      0.000394      0.033973
     -5.04478     -1.72159      9.72633         0.005234     -0.002827      0.001297
     -4.24379     -3.36819      7.81988         0.003718     -0.016200     -0.007829
     -3.34675     -0.86540      7.87009        -0.029196     -0.027720     -0.002488
     -1.75748      0.09694      9.80318         0.005801      0.009013      0.005983
     -1.74921      1.33509      2.43747        -0.012021     -0.005735     -0.010723
     -1.72972      1.13851      7.38610         0.005463      0.009710     -0.022049
     -1.06827      1.88096      4.91505         0.004009      0.001869     -0.020131
     -0.81921      3.53503      6.96268         0.004362     -0.024837     -0.002727
     -0.74620     -1.33766      7.76835        -0.035438      0.029252      0.012403
     -0.54858     -1.06677     11.92561         0.014354      0.002872     -0.009026
     -4.31315      1.85362      9.46099        -0.091053     -0.024316      0.026386
      0.73201     -3.49238      7.69665        -0.001400      0.026886      0.006191
      0.81821      5.58273      6.68685         0.020773      0.012330     -0.010631
      0.77521      1.14011      3.09616         0.000777     -0.011215     -0.006928
      0.84636     -1.86528      9.83863         0.013226      0.001085     -0.017824
      0.86333      1.44382      6.71364        -0.005890     -0.004472     -0.012120
      1.48298     -4.92670      9.81012        -0.007093     -0.001683      0.020999
      1.91698     -1.13477      7.54663        -0.014503     -0.020280      0.015896
      1.92733     -0.49584      4.86397        -0.000854     -0.008631     -0.024188
     -2.08588      1.05913     12.22507        -0.000354      0.010781      0.006887
     -5.86859     -1.31358      7.23936         0.000873      0.006104     -0.002779
     -1.77810      5.97290      7.18197         0.009082     -0.003213     -0.000968
      3.39058      1.20163      3.38500        -0.004963     -0.000981      0.000914
      3.68251      0.90617      6.61125         0.023149      0.011587      0.001214
      4.55294      3.38800      6.99882        -0.001346      0.002188      0.002774
     -4.62484     -1.82233      8.15747         0.027690      0.008919      0.005594
     -1.88138     -0.25659      8.20796         0.046030     -0.044005     -0.008550
     -1.87879     -0.31568     11.37835        -0.005671     -0.033161     -0.000154
     -0.69029      5.05042      6.39539        -0.001124      0.000991      0.008115
     -0.62687      1.96887      6.49053         0.029645      0.016550      0.007079
     -0.58689      1.97293      3.36283         0.007196      0.022143      0.017125
      0.71966     -1.93346      8.22681         0.033071     -0.015476     -0.021015
      0.74317     -1.94384     11.44643        -0.015937      0.007595      0.020973
      0.88810     -4.99597      8.30776        -0.015708     -0.001818      0.009461
      2.08159      0.25555      3.41049         0.014592     -0.015875     -0.008680
      4.92775      1.87382      6.47104        -0.009618     -0.002396     -0.029377
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.24290341 eV

  ML energy  without entropy=     -319.24290341  ML energy(sigma->0) =     -319.24290341

      MLFF:  cpu time      0.0100: real time      0.0183
     LOOP+:  cpu time      0.0100: real time      0.0183

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.09786764


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




--------------------------------------- Ionic step      193  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.86028   -14.61504   -14.16391     0.76676    -1.04307    -0.11820
  in kB     -29.59170   -29.10335   -28.20499     1.52688    -2.07709    -0.23537
  external pressure =      -28.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283864.18 kB
  total pressure  = 283835.22 kB
  Total+kin. 38466.356  360097.097  452942.195  -62967.398  378883.090  -82000.783
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10845      0.24153      6.52040        -0.019957      0.005366      0.005188
     -3.53002      2.67440      9.56058        -0.084858     -0.051069      0.009890
      1.26120     -2.37659      4.78421         0.029468     -0.009327     -0.030223
      0.34246     -2.07699      5.28472        -0.046336      0.030002      0.000175
      1.34245     -2.36055      3.69964         0.012050     -0.015872      0.015464
      2.09973     -2.71151      5.38980        -0.023027      0.004513      0.029553
     -5.04467     -1.72181      9.72638         0.006532     -0.003716     -0.003882
     -4.24363     -3.36828      7.81978         0.004888     -0.018205     -0.008727
     -3.34677     -0.86555      7.87005        -0.021862     -0.024904     -0.003196
     -1.75761      0.09713      9.80313         0.006717      0.006717      0.005785
     -1.74917      1.33505      2.43734        -0.012309     -0.003846     -0.010783
     -1.72978      1.13852      7.38588         0.004699      0.003282     -0.018589
     -1.06822      1.88091      4.91506         0.004468      0.002387     -0.028637
     -0.81909      3.53482      6.96266         0.004368     -0.018318     -0.001884
     -0.74600     -1.33764      7.76845        -0.041412      0.031212      0.011215
     -0.54848     -1.06661     11.92542         0.017558     -0.000145     -0.006926
     -4.31444      1.85372      9.46139         0.020961      0.094107      0.040554
      0.73202     -3.49255      7.69658        -0.002589      0.043907      0.004663
      0.81834      5.58265      6.68679         0.020440      0.010218     -0.010172
      0.77522      1.13980      3.09607        -0.003006     -0.008196     -0.006623
      0.84654     -1.86532      9.83853         0.012407      0.000655     -0.012451
      0.86324      1.44369      6.71357        -0.000863     -0.006732     -0.011598
      1.48290     -4.92664      9.81009        -0.006288     -0.000700      0.018952
      1.91709     -1.13479      7.54663        -0.014688     -0.020753      0.015364
      1.92754     -0.49586      4.86376        -0.001419     -0.009308     -0.013719
     -2.08583      1.05913     12.22503        -0.003148      0.010483      0.009330
     -5.86843     -1.31362      7.23942        -0.005201      0.003176     -0.005863
     -1.77793      5.97273      7.18193         0.007476     -0.000876      0.002285
      3.39057      1.20170      3.38486        -0.006940     -0.001915      0.001769
      3.68241      0.90612      6.61126         0.034855      0.019762      0.000378
      4.55294      3.38799      6.99881        -0.002531      0.004929      0.003187
     -4.62463     -1.82251      8.15739         0.020152      0.010678      0.011127
     -1.88140     -0.25665      8.20795         0.045979     -0.037918     -0.011368
     -1.87870     -0.31583     11.37831        -0.011937     -0.021566     -0.000270
     -0.69016      5.05032      6.39539        -0.000681     -0.002368      0.007771
     -0.62680      1.96883      6.49041         0.026692      0.014687      0.008931
     -0.58682      1.97291      3.36271         0.007742      0.016795      0.020313
      0.71970     -1.93336      8.22677         0.037410     -0.022419     -0.021780
      0.74309     -1.94385     11.44642        -0.006192      0.009661      0.019892
      0.88796     -4.99571      8.30775        -0.009621     -0.017298      0.005773
      2.08167      0.25541      3.41054         0.016730     -0.013889     -0.016493
      4.92782      1.87400      6.47088        -0.016729     -0.013194     -0.024373
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.24304676 eV

  ML energy  without entropy=     -319.24304676  ML energy(sigma->0) =     -319.24304676

      MLFF:  cpu time      0.0113: real time      0.0124
     LOOP+:  cpu time      0.0113: real time      0.0124

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10459467


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




--------------------------------------- Ionic step      194  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.87818   -14.64382   -14.18337     0.74127    -1.06832    -0.12658
  in kB     -29.62734   -29.16065   -28.24374     1.47610    -2.12738    -0.25207
  external pressure =      -29.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283864.18 kB
  total pressure  = 283835.17 kB
  Total+kin. 38466.320  360097.040  452942.156  -62967.449  378883.039  -82000.799
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10843      0.24152      6.51980        -0.019986      0.004799     -0.002516
     -3.52930      2.67728      9.56117        -0.072754     -0.007585      0.015710
      1.25826     -2.38470      4.78366        -0.006980     -0.105882     -0.035584
      0.34238     -2.07710      5.28462        -0.048414      0.030592      0.000395
      1.34246     -2.36066      3.69933         0.011540     -0.017711      0.013768
      2.09956     -2.71200      5.38979        -0.025805     -0.000861      0.029599
     -5.04467     -1.72176      9.72642         0.006691     -0.003032     -0.003569
     -4.24366     -3.36824      7.81978         0.004614     -0.017781     -0.008833
     -3.34684     -0.86538      7.87014        -0.022513     -0.023300     -0.002321
     -1.75772      0.09728      9.80314         0.005919      0.008117      0.005839
     -1.74915      1.33509      2.43735        -0.012084     -0.003338     -0.010673
     -1.72990      1.13867      7.38600         0.003412      0.004623     -0.017379
     -1.06823      1.88090      4.91506         0.004348      0.002293     -0.028711
     -0.81920      3.53481      6.96268         0.003284     -0.018501     -0.001774
     -0.74603     -1.33765      7.76847        -0.041641      0.030808      0.011172
     -0.54847     -1.06660     11.92541         0.017777     -0.000052     -0.006938
     -4.31260      1.85550      9.46153         0.040788      0.109604      0.042916
      0.73209     -3.49250      7.69635        -0.001988      0.044261      0.001863
      0.81835      5.58263      6.68678         0.020589      0.009973     -0.010312
      0.77522      1.13998      3.09562        -0.003055     -0.006330     -0.011628
      0.84652     -1.86533      9.83854         0.012256      0.000504     -0.012381
      0.86321      1.44384      6.71395        -0.001128     -0.005304     -0.007473
      1.48294     -4.92659      9.81008        -0.005906     -0.000112      0.018724
      1.91709     -1.13476      7.54662        -0.014634     -0.020742      0.014856
      1.92815     -0.49331      4.86401         0.006617      0.019785     -0.011377
     -2.08581      1.05922     12.22490        -0.002892      0.011509      0.007696
     -5.86842     -1.31359      7.23943        -0.005089      0.003540     -0.005690
     -1.77802      5.97265      7.18219         0.006524     -0.001640      0.004812
      3.39072      1.20198      3.38418        -0.005345      0.001613     -0.006520
      3.68251      0.90618      6.61160         0.035976      0.020399      0.004468
      4.55298      3.38803      6.99882        -0.002065      0.005309      0.003285
     -4.62463     -1.82252      8.15742         0.020102      0.010462      0.011461
     -1.88138     -0.25663      8.20795         0.046345     -0.037975     -0.011410
     -1.87870     -0.31586     11.37834        -0.011949     -0.021964      0.000033
     -0.69024      5.05040      6.39551        -0.001628     -0.001410      0.009025
     -0.62670      1.96880      6.49039         0.027941      0.014254      0.008623
     -0.58670      1.97286      3.36269         0.009244      0.016112      0.020039
      0.71977     -1.93327      8.22678         0.038223     -0.021539     -0.021701
      0.74310     -1.94386     11.44643        -0.006007      0.009604      0.020012
      0.88792     -4.99572      8.30776        -0.010276     -0.017462      0.005751
      2.08168      0.25558      3.41119         0.017040     -0.012027     -0.009224
      4.92779      1.87396      6.47091        -0.017092     -0.013615     -0.024034
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.24361296 eV

  ML energy  without entropy=     -319.24361296  ML energy(sigma->0) =     -319.24361296

      MLFF:  cpu time      0.0113: real time      0.0124
     LOOP+:  cpu time      0.0113: real time      0.0124

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.12457294
    curvature along the dimer direction:  -12.0458
    trial alpha (deg):    2.9656


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




--------------------------------------- Ionic step      195  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.91456   -14.68047   -14.18367     0.70340    -1.07307    -0.13135
  in kB     -29.69979   -29.23363   -28.24436     1.40070    -2.13684    -0.26156
  external pressure =      -29.06 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 282692.02 kB
  total pressure  = 282662.96 kB
  Total+kin. 35812.322  362764.547  449412.005  -62149.893  379063.918  -78937.549
  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)
 -----------------------------------------------------------------------------------
      2.10844      0.24150      6.51978        -0.020039      0.004704     -0.002797
     -3.52916      2.67764      9.56112        -0.119348     -0.057881      0.010524
      1.25822     -2.38464      4.78372        -0.007800     -0.106559     -0.035368
      0.34233     -2.07702      5.28468        -0.047799      0.030452      0.000084
      1.34244     -2.36068      3.69942         0.011637     -0.016988      0.012702
      2.09953     -2.71198      5.38980        -0.025748     -0.000737      0.030013
     -5.04466     -1.72175      9.72641         0.006683     -0.003217     -0.003531
     -4.24366     -3.36824      7.81978         0.004621     -0.017873     -0.008828
     -3.34683     -0.86540      7.87013        -0.022352     -0.023273     -0.002358
     -1.75770      0.09726      9.80314         0.006073      0.008111      0.005871
     -1.74915      1.33509      2.43735        -0.012027     -0.003333     -0.010671
     -1.72989      1.13865      7.38599         0.003427      0.004779     -0.017368
     -1.06823      1.88090      4.91506         0.004280      0.002322     -0.028696
     -0.81919      3.53481      6.96268         0.003043     -0.018542     -0.001500
     -0.74603     -1.33766      7.76846        -0.041719      0.030785      0.011108
     -0.54847     -1.06660     11.92541         0.017716      0.000014     -0.006935
     -4.31270      1.85525      9.46156         0.087030      0.159259      0.048800
      0.73208     -3.49251      7.69635        -0.001898      0.044402      0.001682
      0.81835      5.58263      6.68678         0.020663      0.009987     -0.010294
      0.77522      1.13997      3.09564        -0.003122     -0.006253     -0.011675
      0.84653     -1.86533      9.83854         0.012256      0.000517     -0.012411
      0.86322      1.44382      6.71393        -0.001271     -0.005226     -0.007494
      1.48294     -4.92659      9.81007        -0.005959     -0.000144      0.018589
      1.91709     -1.13478      7.54660        -0.014719     -0.020872      0.015020
      1.92818     -0.49338      4.86398         0.006947      0.021171     -0.011401
     -2.08581      1.05922     12.22490        -0.002892      0.011609      0.007667
     -5.86842     -1.31359      7.23943        -0.005149      0.003446     -0.005757
     -1.77801      5.97266      7.18216         0.006378     -0.001776      0.004837
      3.39071      1.20199      3.38418        -0.005211      0.001711     -0.006515
      3.68250      0.90617      6.61160         0.036041      0.020436      0.004434
      4.55298      3.38803      6.99882        -0.002064      0.005329      0.003282
     -4.62463     -1.82252      8.15742         0.020154      0.010566      0.011431
     -1.88137     -0.25665      8.20795         0.046216     -0.038073     -0.011407
     -1.87870     -0.31586     11.37834        -0.011979     -0.022127     -0.000023
     -0.69024      5.05040      6.39550        -0.001475     -0.001353      0.008750
     -0.62670      1.96880      6.49039         0.028294      0.014030      0.008396
     -0.58670      1.97286      3.36269         0.009128      0.016179      0.020016
      0.71977     -1.93328      8.22678         0.038399     -0.021385     -0.021613
      0.74310     -1.94386     11.44643        -0.005919      0.009577      0.020032
      0.88791     -4.99572      8.30776        -0.010215     -0.017581      0.005877
      2.08169      0.25557      3.41116         0.016863     -0.012562     -0.008479
      4.92779      1.87396      6.47091        -0.017147     -0.013632     -0.023992
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.24354808 eV

  ML energy  without entropy=     -319.24354808  ML energy(sigma->0) =     -319.24354808

      MLFF:  cpu time      0.0106: real time      0.0132
     LOOP+:  cpu time      0.0106: real time      0.0132

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.18793374
    alpha smaller than MINROT, no rotation 


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




--------------------------------------- Ionic step      196  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.81148   -14.53646   -14.20787     0.81381    -1.03933    -0.21995
  in kB     -29.49452   -28.94687   -28.29253     1.62056    -2.06965    -0.43800
  external pressure =      -28.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283864.18 kB
  total pressure  = 283835.27 kB
  Total+kin. 38466.453  360097.254  452942.107  -62967.305  378883.097  -82000.985
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10832      0.24161      6.52054        -0.005651     -0.000506      0.000253
     -3.53127      2.67503      9.56162        -0.054387     -0.020424      0.013316
      1.26095     -2.37649      4.78439         0.017676     -0.007916     -0.012525
      0.34154     -2.07588      5.28441        -0.029603      0.023987     -0.010209
      1.34294     -2.36103      3.69994         0.012241     -0.016410      0.013450
      2.09893     -2.71137      5.39125        -0.029686      0.006969      0.023099
     -5.04440     -1.72220      9.72640         0.008351     -0.005168      0.000783
     -4.24331     -3.36869      7.81950         0.006862     -0.000550     -0.009023
     -3.34713     -0.86615      7.86995         0.023242      0.000030     -0.002218
     -1.75772      0.09752      9.80314         0.005080      0.001037     -0.000052
     -1.74929      1.33493      2.43697        -0.002049      0.005400     -0.002662
     -1.72979      1.13858      7.38526         0.003634     -0.016926     -0.007119
     -1.06809      1.88085      4.91467         0.006477      0.004653     -0.008568
     -0.81885      3.53423      6.96259         0.007109      0.011047     -0.000313
     -0.74630     -1.33714      7.76878         0.002013     -0.003160      0.003220
     -0.54807     -1.06636     11.92501         0.005942      0.004504     -0.000007
     -4.31615      1.85527      9.46263        -0.007767      0.062664      0.036635
      0.73202     -3.49218      7.69654        -0.004431      0.025085      0.001886
      0.81886      5.58267      6.68655        -0.003361     -0.007946     -0.006697
      0.77520      1.13920      3.09583        -0.001297     -0.007772     -0.004352
      0.84701     -1.86537      9.83818         0.008454     -0.000274      0.004529
      0.86309      1.44338      6.71330         0.015487     -0.010226     -0.008653
      1.48269     -4.92655      9.81033        -0.005302      0.001636     -0.009112
      1.91703     -1.13513      7.54685         0.006045      0.002436     -0.006505
      1.92784     -0.49599      4.86323         0.000494     -0.011010      0.008131
     -2.08581      1.05928     12.22511        -0.006046     -0.000219      0.006957
     -5.86824     -1.31365      7.23942        -0.003288     -0.002040     -0.001107
     -1.77754      5.97245      7.18188         0.008226     -0.003666      0.000254
      3.39044      1.20179      3.38465        -0.005429     -0.000098      0.002328
      3.68276      0.90633      6.61129         0.005903      0.003730     -0.000482
      4.55292      3.38805      6.99884        -0.005105      0.005006      0.001530
     -4.62400     -1.82264      8.15742        -0.011064     -0.005026      0.005916
     -1.88075     -0.25732      8.20777         0.001782      0.006723     -0.008053
     -1.87872     -0.31639     11.37824        -0.002324      0.016712     -0.001051
     -0.68996      5.05012      6.39552         0.005305     -0.010871      0.001866
     -0.62631      1.96899      6.49035         0.000442     -0.001419     -0.004596
     -0.58660      1.97313      3.36283        -0.001900     -0.009384     -0.002975
      0.72030     -1.93353      8.22640         0.003428     -0.018038      0.001516
      0.74287     -1.94373     11.44669         0.019321      0.001714     -0.002591
      0.88761     -4.99556      8.30783         0.004849     -0.019193      0.000170
      2.08204      0.25499      3.41038         0.000932      0.000114     -0.021890
      4.92769      1.87408      6.47027        -0.000604     -0.005208      0.004923
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.24361975 eV

  ML energy  without entropy=     -319.24361975  ML energy(sigma->0) =     -319.24361975

      MLFF:  cpu time      0.0119: real time      0.0121
     LOOP+:  cpu time      0.0119: real time      0.0121

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.07300190


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




--------------------------------------- Ionic step      197  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.77008   -14.47060   -14.24389     0.85294    -1.03623    -0.30465
  in kB     -29.41209   -28.81571   -28.36426     1.69848    -2.06348    -0.60666
  external pressure =      -28.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283864.18 kB
  total pressure  = 283835.32 kB
  Total+kin. 38466.535  360097.385  452942.036  -62967.227  378883.103  -82001.154
  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)
 -----------------------------------------------------------------------------------
      2.10822      0.24167      6.52066         0.006234     -0.005378     -0.003834
     -3.53230      2.67555      9.56249        -0.029042      0.004997      0.016148
      1.26075     -2.37641      4.78454         0.007908     -0.006733      0.002163
      0.34078     -2.07497      5.28416        -0.015712      0.018977     -0.018807
      1.34335     -2.36142      3.70019         0.012396     -0.016861      0.011798
      2.09827     -2.71125      5.39245        -0.035232      0.009020      0.017702
     -5.04418     -1.72253      9.72642         0.009867     -0.006369      0.004658
     -4.24305     -3.36903      7.81927         0.008512      0.014133     -0.009279
     -3.34743     -0.86665      7.86986         0.060748      0.020781     -0.001461
     -1.75781      0.09785      9.80314         0.003730     -0.003701     -0.004894
     -1.74939      1.33484      2.43666         0.006440      0.013060      0.004059
     -1.72980      1.13864      7.38475         0.002781     -0.033651      0.002368
     -1.06798      1.88081      4.91434         0.008136      0.006532      0.008109
     -0.81866      3.53373      6.96254         0.009375      0.035486      0.001016
     -0.74655     -1.33673      7.76905         0.038255     -0.031898     -0.003526
     -0.54773     -1.06615     11.92468        -0.003747      0.008402      0.005743
     -4.31757      1.85656      9.46366        -0.031671      0.036583      0.033409
      0.73201     -3.49188      7.69651        -0.005974      0.009413     -0.000432
      0.81929      5.58269      6.68635        -0.023191     -0.023082     -0.003798
      0.77518      1.13870      3.09563         0.000121     -0.007411     -0.002464
      0.84740     -1.86542      9.83790         0.005161     -0.001039      0.018585
      0.86296      1.44313      6.71307         0.029092     -0.013145     -0.006204
      1.48252     -4.92648      9.81053        -0.004454      0.003583     -0.032502
      1.91699     -1.13541      7.54704         0.023346      0.021758     -0.024709
      1.92810     -0.49610      4.86279         0.002073     -0.012451      0.026284
     -2.08579      1.05941     12.22517        -0.008463     -0.009069      0.005014
     -5.86809     -1.31367      7.23942        -0.001716     -0.006367      0.002831
     -1.77721      5.97222      7.18185         0.008843     -0.005980     -0.001433
      3.39034      1.20186      3.38447        -0.004182      0.001409      0.002793
      3.68305      0.90650      6.61131        -0.018147     -0.009595     -0.001183
      4.55290      3.38810      6.99887        -0.007244      0.005070      0.000150
     -4.62347     -1.82276      8.15744        -0.037101     -0.018162      0.001633
     -1.88021     -0.25787      8.20762        -0.035113      0.044013     -0.005160
     -1.87873     -0.31685     11.37818         0.005742      0.048519     -0.001746
     -0.68980      5.04996      6.39563         0.010273     -0.017933     -0.003055
     -0.62589      1.96912      6.49030        -0.021389     -0.014838     -0.015836
     -0.58642      1.97331      3.36292        -0.009869     -0.031131     -0.022306
      0.72080     -1.93366      8.22610        -0.024810     -0.014449      0.020950
      0.74269     -1.94362     11.44691         0.040563     -0.004927     -0.021221
      0.88731     -4.99543      8.30789         0.016872     -0.020764     -0.004487
      2.08234      0.25464      3.41025        -0.012182      0.011757     -0.026392
      4.92757      1.87414      6.46976         0.012769      0.001437      0.029317
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.24376803 eV

  ML energy  without entropy=     -319.24376803  ML energy(sigma->0) =     -319.24376803

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

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.06422069


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




--------------------------------------- Ionic step      198  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.78807   -14.49914   -14.26332     0.82764    -1.06195    -0.31297
  in kB     -29.44791   -28.87256   -28.40295     1.64810    -2.11470    -0.62323
  external pressure =      -28.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283864.18 kB
  total pressure  = 283835.27 kB
  Total+kin. 38466.500  360097.328  452941.997  -62967.277  378883.052  -82001.171
  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)
 -----------------------------------------------------------------------------------
      2.10821      0.24166      6.52005         0.006167     -0.005987     -0.011679
     -3.53157      2.67843      9.56308        -0.016730      0.048981      0.021960
      1.25780     -2.38451      4.78399        -0.028891     -0.102934     -0.002719
      0.34071     -2.07508      5.28407        -0.017592      0.019261     -0.018762
      1.34336     -2.36154      3.69988         0.011927     -0.018650      0.009983
      2.09809     -2.71174      5.39244        -0.038003      0.003528      0.017750
     -5.04418     -1.72248      9.72645         0.010027     -0.005677      0.004970
     -4.24307     -3.36899      7.81927         0.008236      0.014554     -0.009384
     -3.34750     -0.86649      7.86995         0.060085      0.022365     -0.000587
     -1.75792      0.09800      9.80315         0.002947     -0.002315     -0.004841
     -1.74937      1.33488      2.43667         0.006667      0.013564      0.004165
     -1.72993      1.13878      7.38487         0.001505     -0.032322      0.003569
     -1.06799      1.88080      4.91433         0.008019      0.006438      0.008027
     -0.81876      3.53372      6.96256         0.008296      0.035291      0.001115
     -0.74658     -1.33674      7.76907         0.038023     -0.032303     -0.003575
     -0.54772     -1.06614     11.92467        -0.003527      0.008498      0.005728
     -4.31574      1.85834      9.46380        -0.011977      0.051675      0.035704
      0.73208     -3.49183      7.69628        -0.005377      0.009794     -0.003224
      0.81929      5.58267      6.68635        -0.023040     -0.023323     -0.003940
      0.77517      1.13888      3.09518         0.000033     -0.005526     -0.007469
      0.84739     -1.86543      9.83791         0.005010     -0.001191      0.018652
      0.86293      1.44328      6.71345         0.028864     -0.011738     -0.002074
      1.48256     -4.92643      9.81051        -0.004076      0.004171     -0.032713
      1.91699     -1.13538      7.54702         0.023410      0.021758     -0.025239
      1.92871     -0.49356      4.86303         0.010105      0.016568      0.028897
     -2.08577      1.05951     12.22503        -0.008201     -0.008047      0.003388
     -5.86808     -1.31365      7.23943        -0.001604     -0.006002      0.003003
     -1.77730      5.97214      7.18211         0.007893     -0.006714      0.001107
      3.39049      1.20215      3.38380        -0.002594      0.004947     -0.005523
      3.68315      0.90656      6.61165        -0.017027     -0.008960      0.002894
      4.55294      3.38814      6.99888        -0.006779      0.005451      0.000249
     -4.62348     -1.82277      8.15748        -0.037136     -0.018375      0.001963
     -1.88020     -0.25784      8.20762        -0.034762      0.043959     -0.005193
     -1.87874     -0.31688     11.37821         0.005737      0.048120     -0.001441
     -0.68989      5.05005      6.39574         0.009318     -0.016976     -0.001796
     -0.62579      1.96909      6.49028        -0.020167     -0.015240     -0.016148
     -0.58630      1.97326      3.36290        -0.008357     -0.031808     -0.022576
      0.72087     -1.93358      8.22611        -0.024002     -0.013606      0.021035
      0.74271     -1.94363     11.44692         0.040748     -0.004983     -0.021100
      0.88727     -4.99544      8.30789         0.016223     -0.020930     -0.004500
      2.08235      0.25481      3.41090        -0.011817      0.013663     -0.019308
      4.92754      1.87411      6.46980         0.012421      0.001024      0.029629
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.24435005 eV

  ML energy  without entropy=     -319.24435005  ML energy(sigma->0) =     -319.24435005

      MLFF:  cpu time      0.0118: real time      0.0121
     LOOP+:  cpu time      0.0118: real time      0.0121

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10694619
    curvature along the dimer direction:  -12.0305
    trial alpha (deg):    3.1262


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




--------------------------------------- Ionic step      199  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.82637   -14.53788   -14.26439     0.78702    -1.06603    -0.31866
  in kB     -29.52417   -28.94970   -28.40509     1.56721    -2.12282    -0.63455
  external pressure =      -28.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 282636.34 kB
  total pressure  = 282607.38 kB
  Total+kin. 35406.359  363359.072  449056.707  -61169.022  379216.965  -77771.725
  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)
 -----------------------------------------------------------------------------------
      2.10821      0.24164      6.52003         0.006177     -0.006041     -0.011757
     -3.53143      2.67881      9.56303        -0.066536     -0.004541      0.016451
      1.25775     -2.38445      4.78406        -0.028200     -0.104144     -0.004064
      0.34067     -2.07501      5.28412        -0.018051      0.019550     -0.018416
      1.34334     -2.36155      3.69996         0.011896     -0.017890      0.009757
      2.09806     -2.71172      5.39245        -0.038169      0.003771      0.018140
     -5.04417     -1.72248      9.72645         0.010015     -0.005867      0.005039
     -4.24307     -3.36899      7.81927         0.008248      0.014475     -0.009380
     -3.34749     -0.86651      7.86994         0.060290      0.022419     -0.000629
     -1.75790      0.09798      9.80315         0.003103     -0.002318     -0.004799
     -1.74937      1.33488      2.43667         0.006737      0.013580      0.004170
     -1.72992      1.13876      7.38486         0.001507     -0.032148      0.003586
     -1.06799      1.88080      4.91433         0.007944      0.006474      0.008057
     -0.81875      3.53372      6.96256         0.008023      0.035321      0.001417
     -0.74657     -1.33675      7.76906         0.037935     -0.032332     -0.003627
     -0.54771     -1.06614     11.92467        -0.003585      0.008565      0.005735
     -4.31584      1.85808      9.46382         0.037418      0.104503      0.041953
      0.73207     -3.49184      7.69628        -0.005290      0.009822     -0.003411
      0.81930      5.58267      6.68635        -0.022998     -0.023312     -0.003914
      0.77517      1.13887      3.09520         0.000101     -0.005534     -0.007514
      0.84739     -1.86543      9.83790         0.005006     -0.001183      0.018636
      0.86294      1.44326      6.71343         0.028581     -0.011580     -0.002108
      1.48256     -4.92643      9.81051        -0.004122      0.004144     -0.032932
      1.91699     -1.13539      7.54701         0.023282      0.021604     -0.025036
      1.92874     -0.49363      4.86302         0.010434      0.018106      0.028255
     -2.08577      1.05950     12.22503        -0.008214     -0.007931      0.003371
     -5.86808     -1.31365      7.23943        -0.001659     -0.006103      0.002941
     -1.77730      5.97215      7.18209         0.007752     -0.006940      0.001080
      3.39048      1.20215      3.38379        -0.002429      0.005065     -0.005519
      3.68315      0.90656      6.61165        -0.016954     -0.008907      0.002845
      4.55294      3.38814      6.99888        -0.006775      0.005476      0.000241
     -4.62348     -1.82277      8.15747        -0.037128     -0.018289      0.001929
     -1.88019     -0.25786      8.20762        -0.034867      0.043836     -0.005211
     -1.87874     -0.31688     11.37821         0.005709      0.047945     -0.001509
     -0.68988      5.05004      6.39574         0.009534     -0.016941     -0.002135
     -0.62579      1.96908      6.49028        -0.019673     -0.015582     -0.016382
     -0.58630      1.97326      3.36290        -0.008558     -0.031718     -0.022607
      0.72087     -1.93359      8.22611        -0.023779     -0.013305      0.021096
      0.74271     -1.94363     11.44692         0.040843     -0.005014     -0.021080
      0.88726     -4.99544      8.30789         0.016319     -0.021017     -0.004384
      2.08236      0.25480      3.41087        -0.012173      0.013012     -0.018042
      4.92754      1.87411      6.46979         0.012306      0.000969      0.029754
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.24432907 eV

  ML energy  without entropy=     -319.24432907  ML energy(sigma->0) =     -319.24432907

      MLFF:  cpu time      0.0118: real time      0.0121
     LOOP+:  cpu time      0.0118: real time      0.0121

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.11866329
    alpha smaller than MINROT, no rotation 


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




--------------------------------------- Ionic step      200  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.72986   -14.39551   -14.26775     0.89673    -1.02493    -0.35646
  in kB     -29.33198   -28.66620   -28.41178     1.78569    -2.04096    -0.70982
  external pressure =      -28.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283864.18 kB
  total pressure  = 283835.38 kB
  Total+kin. 38466.615  360097.535  452941.988  -62967.140  378883.126  -82001.257
  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)
 -----------------------------------------------------------------------------------
      2.10813      0.24172      6.52077         0.018918     -0.011412     -0.009152
     -3.53366      2.67620      9.56360         0.010295      0.044455      0.020735
      1.26054     -2.37636      4.78473        -0.010604     -0.000779      0.020162
      0.33980     -2.07379      5.28376         0.003028      0.011845     -0.030025
      1.34389     -2.36198      3.70054         0.013113     -0.017487      0.008187
      2.09730     -2.71107      5.39396        -0.037645      0.009370      0.014033
     -5.04387     -1.72295      9.72646         0.010357     -0.007464      0.006168
     -4.24269     -3.36936      7.81895         0.009092      0.023655     -0.008794
     -3.34747     -0.86713      7.86976         0.081937      0.032992     -0.000508
     -1.75790      0.09821      9.80312         0.002240     -0.007029     -0.009761
     -1.74947      1.33479      2.43632         0.014184      0.018586      0.009887
     -1.72980      1.13852      7.38416         0.003837     -0.042704      0.007576
     -1.06781      1.88078      4.91400         0.009087      0.008191      0.021261
     -0.81837      3.53334      6.96248         0.010925      0.048367      0.003127
     -0.74664     -1.33641      7.76936         0.065948     -0.053757     -0.008875
     -0.54735     -1.06587     11.92431        -0.011225      0.011305      0.010003
     -4.31941      1.85827      9.46505        -0.069193     -0.003841      0.028394
      0.73198     -3.49147      7.69647        -0.006397     -0.015693     -0.002396
      0.81967      5.58259      6.68610        -0.034484     -0.032456     -0.000944
      0.77515      1.13808      3.09538        -0.001882     -0.005055     -0.001419
      0.84789     -1.86548      9.83766         0.002837     -0.001826      0.029954
      0.86296      1.44276      6.71277         0.033287     -0.010819     -0.004187
      1.48229     -4.92637      9.81059        -0.002621      0.005239     -0.047980
      1.91706     -1.13562      7.54712         0.034218      0.033893     -0.036451
      1.92841     -0.49629      4.86240         0.004008     -0.011744      0.037525
     -2.08581      1.05952     12.22526        -0.009876     -0.016387      0.002685
     -5.86792     -1.31374      7.23943         0.001827     -0.009051      0.007419
     -1.77679      5.97191      7.18180         0.008369     -0.007907     -0.003594
      3.39020      1.20196      3.38428        -0.001864      0.003593      0.002606
      3.68330      0.90666      6.61133        -0.036323     -0.019479     -0.001954
      4.55284      3.38819      6.99890        -0.008021      0.003921     -0.001371
     -4.62305     -1.82298      8.15748        -0.052276     -0.024958     -0.002860
     -1.87977     -0.25828      8.20741        -0.060965      0.071232      0.000802
     -1.87872     -0.31714     11.37810         0.011897      0.070450     -0.003179
     -0.68956      5.04968      6.39574         0.014109     -0.019864     -0.008787
     -0.62552      1.96919      6.49016        -0.036453     -0.027239     -0.022416
     -0.58626      1.97336      3.36292        -0.013521     -0.047226     -0.038824
      0.72126     -1.93390      8.22585        -0.044328     -0.002460      0.036358
      0.74270     -1.94353     11.44707         0.053119     -0.009777     -0.036913
      0.88705     -4.99539      8.30794         0.023933     -0.016056     -0.011465
      2.08264      0.25429      3.40996        -0.023006      0.018286     -0.023594
      4.92751      1.87423      6.46932         0.020122      0.007089      0.048568
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.24388409 eV

  ML energy  without entropy=     -319.24388409  ML energy(sigma->0) =     -319.24388409

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

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.09376210


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




--------------------------------------- Ionic step      201  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.72675   -14.38974   -14.26958     0.90010    -1.02405    -0.36044
  in kB     -29.32580   -28.65471   -28.41542     1.79239    -2.03923    -0.71775
  external pressure =      -28.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283864.18 kB
  total pressure  = 283835.38 kB
  Total+kin. 38466.622  360097.546  452941.984  -62967.133  378883.128  -82001.265
  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)
 -----------------------------------------------------------------------------------
      2.10812      0.24172      6.52078         0.019892     -0.011875     -0.009560
     -3.53377      2.67625      9.56368         0.013317      0.047482      0.021086
      1.26052     -2.37636      4.78474        -0.012022     -0.000321      0.021542
      0.33973     -2.07370      5.28373         0.004465      0.011296     -0.030883
      1.34394     -2.36202      3.70057         0.013168     -0.017535      0.007911
      2.09722     -2.71105      5.39408        -0.037832      0.009397      0.013749
     -5.04385     -1.72299      9.72646         0.010394     -0.007548      0.006284
     -4.24266     -3.36938      7.81893         0.009136      0.024385     -0.008757
     -3.34747     -0.86717      7.86975         0.083563      0.033930     -0.000436
     -1.75790      0.09824      9.80312         0.002126     -0.007285     -0.010135
     -1.74948      1.33479      2.43630         0.014778      0.019010      0.010333
     -1.72980      1.13851      7.38411         0.003919     -0.043397      0.007975
     -1.06780      1.88078      4.91397         0.009160      0.008318      0.022271
     -0.81835      3.53331      6.96248         0.011043      0.049357      0.003290
     -0.74664     -1.33639      7.76938         0.068077     -0.055438     -0.009288
     -0.54732     -1.06584     11.92428        -0.011800      0.011528      0.010330
     -4.31955      1.85840      9.46515        -0.072077     -0.006942      0.028010
      0.73198     -3.49144      7.69647        -0.006431     -0.017622     -0.002548
      0.81970      5.58258      6.68608        -0.035352     -0.033176     -0.000724
      0.77515      1.13803      3.09536        -0.002035     -0.004874     -0.001338
      0.84793     -1.86548      9.83764         0.002659     -0.001887      0.030826
      0.86296      1.44273      6.71275         0.033608     -0.010641     -0.004032
      1.48228     -4.92636      9.81059        -0.002480      0.005366     -0.049169
      1.91707     -1.13564      7.54713         0.035053      0.034825     -0.037353
      1.92844     -0.49631      4.86237         0.004156     -0.011691      0.038388
     -2.08581      1.05952     12.22527        -0.009985     -0.016947      0.002507
     -5.86790     -1.31374      7.23943         0.002099     -0.009257      0.007771
     -1.77676      5.97189      7.18180         0.008333     -0.008054     -0.003760
      3.39019      1.20197      3.38426        -0.001686      0.003761      0.002591
      3.68332      0.90667      6.61133        -0.037718     -0.020238     -0.002013
      4.55284      3.38820      6.99890        -0.008081      0.003833     -0.001488
     -4.62302     -1.82300      8.15749        -0.053442     -0.025481     -0.003204
     -1.87973     -0.25831      8.20740        -0.062954      0.073326      0.001262
     -1.87872     -0.31717     11.37810         0.012371      0.072133     -0.003290
     -0.68954      5.04966      6.39575         0.014403     -0.020012     -0.009227
     -0.62549      1.96920      6.49015        -0.037610     -0.028191     -0.022921
     -0.58625      1.97337      3.36291        -0.013800     -0.048461     -0.040092
      0.72129     -1.93392      8.22583        -0.045825     -0.001538      0.037542
      0.74270     -1.94352     11.44708         0.054083     -0.010150     -0.038117
      0.88703     -4.99539      8.30794         0.024475     -0.015695     -0.012000
      2.08266      0.25426      3.40994        -0.023836      0.018787     -0.023379
      4.92750      1.87424      6.46929         0.020686      0.007523      0.050047
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.24388467 eV

  ML energy  without entropy=     -319.24388467  ML energy(sigma->0) =     -319.24388467

      MLFF:  cpu time      0.0119: real time      0.0122
     LOOP+:  cpu time      0.0119: real time      0.0122

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.09665101


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




--------------------------------------- Ionic step      202  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.74483   -14.41815   -14.28903     0.87497    -1.04996    -0.36870
  in kB     -29.36179   -28.71128   -28.45415     1.74236    -2.09081    -0.73419
  external pressure =      -28.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283864.18 kB
  total pressure  = 283835.34 kB
  Total+kin. 38466.586  360097.489  452941.946  -62967.183  378883.076  -82001.282
  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)
 -----------------------------------------------------------------------------------
      2.10811      0.24171      6.52017         0.019805     -0.012501     -0.017462
     -3.53304      2.67912      9.56427         0.025774      0.091803      0.026905
      1.25758     -2.38446      4.78419        -0.049056     -0.096352      0.016939
      0.33966     -2.07381      5.28364         0.002710      0.011378     -0.030950
      1.34395     -2.36213      3.70026         0.012724     -0.019293      0.006021
      2.09705     -2.71154      5.39406        -0.040592      0.003874      0.013798
     -5.04384     -1.72294      9.72650         0.010556     -0.006851      0.006594
     -4.24269     -3.36934      7.81892         0.008861      0.024805     -0.008862
     -3.34754     -0.86701      7.86983         0.082896      0.035504      0.000436
     -1.75801      0.09839      9.80313         0.001352     -0.005906     -0.010081
     -1.74946      1.33484      2.43631         0.015007      0.019512      0.010439
     -1.72993      1.13866      7.38423         0.002646     -0.042076      0.009173
     -1.06781      1.88078      4.91397         0.009043      0.008223      0.022186
     -0.81846      3.53330      6.96250         0.009970      0.049159      0.003380
     -0.74668     -1.33640      7.76940         0.067844     -0.055845     -0.009341
     -0.54730     -1.06583     11.92428        -0.011580      0.011625      0.010314
     -4.31771      1.86018      9.46529        -0.052473      0.007870      0.030253
      0.73204     -3.49139      7.69623        -0.005837     -0.017222     -0.005335
      0.81971      5.58256      6.68608        -0.035200     -0.033416     -0.000868
      0.77515      1.13821      3.09491        -0.002135     -0.002983     -0.006342
      0.84791     -1.86549      9.83765         0.002507     -0.002039      0.030892
      0.86293      1.44288      6.71313         0.033396     -0.009243      0.000102
      1.48231     -4.92631      9.81058        -0.002104      0.005954     -0.049374
      1.91707     -1.13561      7.54712         0.035119      0.034819     -0.037893
      1.92905     -0.49376      4.86262         0.012185      0.017317      0.041080
     -2.08579      1.05962     12.22513        -0.009721     -0.015926      0.000887
     -5.86790     -1.31371      7.23945         0.002210     -0.008891      0.007943
     -1.77685      5.97181      7.18206         0.007384     -0.008768     -0.001213
      3.39034      1.20225      3.38359        -0.000100      0.007307     -0.005739
      3.68342      0.90673      6.61167        -0.036597     -0.019602      0.002059
      4.55287      3.38823      6.99891        -0.007616      0.004213     -0.001389
     -4.62302     -1.82301      8.15752        -0.053474     -0.025694     -0.002873
     -1.87971     -0.25829      8.20740        -0.062608      0.073272      0.001230
     -1.87873     -0.31720     11.37813         0.012369      0.071732     -0.002982
     -0.68962      5.04974      6.39586         0.013443     -0.019057     -0.007964
     -0.62539      1.96917      6.49013        -0.036395     -0.028581     -0.023233
     -0.58613      1.97332      3.36289        -0.012284     -0.049136     -0.040361
      0.72136     -1.93383      8.22584        -0.045017     -0.000713      0.037626
      0.74271     -1.94353     11.44709         0.054268     -0.010206     -0.037994
      0.88699     -4.99539      8.30795         0.023829     -0.015870     -0.012008
      2.08267      0.25443      3.41059        -0.023451      0.020694     -0.016340
      4.92747      1.87421      6.46932         0.020345      0.007112      0.050349
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.24447582 eV

  ML energy  without entropy=     -319.24447582  ML energy(sigma->0) =     -319.24447582

      MLFF:  cpu time      0.0102: real time      0.0200
     LOOP+:  cpu time      0.0102: real time      0.0200

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10943984
    curvature along the dimer direction:  -12.0267
    trial alpha (deg):    3.2369


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




--------------------------------------- Ionic step      203  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.78445   -14.45832   -14.29045     0.83249    -1.05382    -0.37496
  in kB     -29.44069   -28.79126   -28.45698     1.65775    -2.09850    -0.74667
  external pressure =      -28.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 282613.94 kB
  total pressure  = 282585.04 kB
  Total+kin. 35169.526  363819.524  448766.083  -60561.837  379309.657  -77054.787
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10811      0.24169      6.52015         0.019846     -0.012543     -0.017466
     -3.53289      2.67952      9.56422        -0.026227      0.036088      0.021175
      1.25751     -2.38439      4.78428        -0.047450     -0.097907      0.014650
      0.33962     -2.07375      5.28368         0.001594      0.011938     -0.030205
      1.34392     -2.36215      3.70033         0.012615     -0.018510      0.006294
      2.09702     -2.71153      5.39407        -0.040890      0.004188      0.014174
     -5.04384     -1.72293      9.72649         0.010541     -0.007045      0.006680
     -4.24269     -3.36935      7.81892         0.008874      0.024730     -0.008859
     -3.34753     -0.86702      7.86983         0.083117      0.035568      0.000392
     -1.75799      0.09837      9.80313         0.001512     -0.005909     -0.010036
     -1.74946      1.33483      2.43631         0.015079      0.019531      0.010443
     -1.72992      1.13864      7.38422         0.002647     -0.041887      0.009189
     -1.06781      1.88078      4.91396         0.008966      0.008262      0.022228
     -0.81845      3.53329      6.96249         0.009679      0.049208      0.003701
     -0.74667     -1.33641      7.76939         0.067755     -0.055877     -0.009389
     -0.54730     -1.06583     11.92428        -0.011635      0.011693      0.010324
     -4.31782      1.85991      9.46531        -0.000914      0.062865      0.036750
      0.73203     -3.49140      7.69623        -0.005747     -0.017261     -0.005525
      0.81971      5.58256      6.68607        -0.035174     -0.033408     -0.000838
      0.77514      1.13820      3.09493        -0.002016     -0.003025     -0.006384
      0.84791     -1.86549      9.83765         0.002502     -0.002032      0.030878
      0.86294      1.44286      6.71311         0.033059     -0.009053      0.000063
      1.48231     -4.92631      9.81058        -0.002145      0.005929     -0.049622
      1.91707     -1.13563      7.54710         0.034979      0.034662     -0.037680
      1.92908     -0.49383      4.86261         0.012504      0.018901      0.040279
     -2.08579      1.05962     12.22513        -0.009733     -0.015806      0.000869
     -5.86790     -1.31371      7.23945         0.002156     -0.008995      0.007882
     -1.77684      5.97182      7.18204         0.007248     -0.009047     -0.001264
      3.39033      1.20226      3.38358         0.000070      0.007425     -0.005731
      3.68342      0.90672      6.61167        -0.036533     -0.019550      0.002003
      4.55287      3.38823      6.99891        -0.007611      0.004239     -0.001399
     -4.62302     -1.82301      8.15752        -0.053478     -0.025614     -0.002910
     -1.87971     -0.25830      8.20740        -0.062704      0.073137      0.001209
     -1.87872     -0.31720     11.37813         0.012340      0.071553     -0.003057
     -0.68962      5.04974      6.39585         0.013685     -0.019015     -0.008335
     -0.62539      1.96917      6.49013        -0.035851     -0.028971     -0.023478
     -0.58612      1.97331      3.36289        -0.012507     -0.049040     -0.040396
      0.72136     -1.93384      8.22583        -0.044784     -0.000344      0.037691
      0.74271     -1.94353     11.44709         0.054365     -0.010238     -0.037975
      0.88698     -4.99540      8.30794         0.023928     -0.015932     -0.011898
      2.08268      0.25443      3.41055        -0.023872      0.020045     -0.014934
      4.92747      1.87421      6.46932         0.020212      0.007046      0.050504
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.24449337 eV

  ML energy  without entropy=     -319.24449337  ML energy(sigma->0) =     -319.24449337

      MLFF:  cpu time      0.0113: real time      0.0124
     LOOP+:  cpu time      0.0113: real time      0.0124

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10978145
    alpha smaller than MINROT, no rotation 


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




--------------------------------------- Ionic step      204  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.74037   -14.37671   -14.26401     0.88815    -1.01431    -0.33733
  in kB     -29.35291   -28.62876   -28.40432     1.76861    -2.01982    -0.67173
  external pressure =      -28.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283864.18 kB
  total pressure  = 283835.39 kB
  Total+kin. 38466.595  360097.572  452941.995  -62967.157  378883.147  -82001.219
  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)
 -----------------------------------------------------------------------------------
      2.10815      0.24170      6.52084         0.025904     -0.016572     -0.015108
     -3.53498      2.67712      9.56484         0.007312      0.039664      0.020596
      1.26025     -2.37632      4.78504        -0.026906      0.006246      0.029395
      0.33883     -2.07253      5.28319         0.016581      0.006073     -0.037838
      1.34452     -2.36264      3.70095         0.013864     -0.017760      0.007022
      2.09610     -2.71083      5.39557        -0.036289      0.008169      0.013471
     -5.04349     -1.72342      9.72654         0.009136     -0.008105      0.001760
     -4.24228     -3.36956      7.81857         0.007795      0.020034     -0.007415
     -3.34704     -0.86743      7.86964         0.069173      0.026741      0.000271
     -1.75797      0.09854      9.80304         0.001493     -0.006936     -0.012408
     -1.74948      1.33486      2.43603         0.016670      0.018351      0.011295
     -1.72978      1.13817      7.38360         0.006970     -0.037139      0.004780
     -1.06759      1.88081      4.91377         0.008592      0.008811      0.020227
     -0.81802      3.53321      6.96244         0.010509      0.038196      0.005790
     -0.74635     -1.33639      7.76961         0.064661     -0.053121     -0.009556
     -0.54702     -1.06551     11.92400        -0.010769      0.010428      0.010149
     -4.32168      1.85998      9.46662        -0.065060     -0.000141      0.028603
      0.73191     -3.49115      7.69641        -0.005075     -0.038133     -0.003466
      0.81986      5.58230      6.68584        -0.026381     -0.028386      0.000638
      0.77512      1.13741      3.09511        -0.008495     -0.000479     -0.002223
      0.84840     -1.86555      9.83758         0.003035     -0.002321      0.032322
      0.86315      1.44233      6.71245         0.022365     -0.002062     -0.003485
      1.48205     -4.92623      9.81038         0.000033      0.005848     -0.043388
      1.91733     -1.13565      7.54701         0.029755      0.028617     -0.032410
      1.92876     -0.49655      4.86223         0.005518     -0.007641      0.035091
     -2.08589      1.05953     12.22537        -0.009436     -0.018140      0.001031
     -5.86773     -1.31385      7.23949         0.005122     -0.008583      0.009969
     -1.77631      5.97156      7.18173         0.005610     -0.007519     -0.004517
      3.39004      1.20208      3.38410        -0.000015      0.005196      0.001595
      3.68335      0.90670      6.61134        -0.033955     -0.017426     -0.002588
      4.55273      3.38830      6.99892        -0.006490      0.002207     -0.002357
     -4.62292     -1.82335      8.15750        -0.044343     -0.018435     -0.004443
     -1.87966     -0.25830      8.20721        -0.056851      0.070227      0.007621
     -1.87864     -0.31704     11.37801         0.010614      0.068631     -0.004855
     -0.68923      5.04928      6.39580         0.014616     -0.013852     -0.013304
     -0.62535      1.96911      6.48989        -0.034575     -0.032068     -0.018548
     -0.58617      1.97315      3.36269        -0.008678     -0.047126     -0.041685
      0.72147     -1.93415      8.22580        -0.039676      0.014701      0.037816
      0.74300     -1.94349     11.44701         0.047826     -0.008847     -0.039877
      0.88692     -4.99544      8.30792         0.021233     -0.007833     -0.019056
      2.08280      0.25404      3.40953        -0.024491      0.014452     -0.012021
      4.92756      1.87436      6.46915         0.013099      0.006031      0.051109
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.24436734 eV

  ML energy  without entropy=     -319.24436734  ML energy(sigma->0) =     -319.24436734

      MLFF:  cpu time      0.0119: real time      0.0121
     LOOP+:  cpu time      0.0119: real time      0.0121

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.09067506


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




--------------------------------------- Ionic step      205  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.86878   -14.26147   -14.21513     0.77958    -0.92627    -0.13165
  in kB     -29.60864   -28.39927   -28.30699     1.55240    -1.84450    -0.26217
  external pressure =      -28.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283864.18 kB
  total pressure  = 283835.41 kB
  Total+kin. 38466.339  360097.801  452942.093  -62967.373  378883.322  -82000.810
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10840      0.24151      6.52132         0.080683     -0.059159     -0.064831
     -3.54585      2.68499      9.57525        -0.051981     -0.034008      0.015766
      1.25786     -2.37600      4.78769        -0.159480      0.065796      0.099297
      0.33079     -2.06200      5.27830         0.126697     -0.042224     -0.099628
      1.34979     -2.36822      3.70433         0.019834     -0.020120      0.000633
      2.08602     -2.70881      5.40902        -0.024609     -0.001865      0.009355
     -5.04032     -1.72736      9.72722        -0.002118     -0.012915     -0.038987
     -4.23880     -3.37111      7.81542        -0.004417     -0.018946      0.004737
     -3.34316     -0.86981      7.86871        -0.059750     -0.037619      0.006485
     -1.75860      0.10126      9.80237        -0.003990     -0.004060     -0.032770
     -1.74944      1.33543      2.43367         0.033722      0.012421      0.020000
     -1.72959      1.13504      7.37899         0.034451      0.019016     -0.024061
     -1.06568      1.88105      4.91198         0.003514      0.013188      0.001790
     -0.81508      3.53232      6.96211         0.005627     -0.062879      0.028537
     -0.74372     -1.33647      7.77171         0.033932     -0.032129     -0.011963
     -0.54437     -1.06250     11.92143        -0.001539      0.000497      0.008518
     -4.34079      1.87413      9.47975         0.003274      0.064683      0.034407
      0.73127     -3.48857      7.69593         0.006882     -0.223281     -0.012457
      0.82133      5.57981      6.68367         0.054267      0.014849      0.012843
      0.77482      1.13188      3.09292        -0.066502      0.038969     -0.010088
      0.85267     -1.86615      9.83709         0.006446     -0.006244      0.045758
      0.86484      1.43868      6.70972        -0.079226      0.075580      0.001443
      1.48000     -4.92507      9.80845         0.022687      0.010247      0.009010
      1.91969     -1.13573      7.54589        -0.017427     -0.027154      0.011893
      1.93162     -0.49874      4.86090         0.017702      0.028467      0.005634
     -2.08656      1.05957     12.22632        -0.004472     -0.028938     -0.012349
     -5.86617     -1.31483      7.23999         0.032355     -0.002527      0.029749
     -1.77229      5.96857      7.18115        -0.018892     -0.002575     -0.011219
      3.38875      1.20308      3.38258         0.014774      0.017995     -0.007329
      3.68358      0.90700      6.61141        -0.000203      0.007812     -0.007776
      4.55182      3.38922      6.99912         0.007802     -0.012275     -0.010229
     -4.62200     -1.82653      8.15767         0.036884      0.044297     -0.015431
     -1.87901     -0.25816      8.20556        -0.001889      0.042640      0.064931
     -1.87793     -0.31591     11.37718        -0.005107      0.037229     -0.019025
     -0.68645      5.04589      6.39626         0.016576      0.042131     -0.050275
     -0.62405      1.96833      6.48755        -0.007405     -0.066988      0.020696
     -0.58548      1.97116      3.36064         0.037319     -0.035171     -0.056023
      0.72306     -1.93624      8.22554         0.015309      0.161955      0.041128
      0.74571     -1.94318     11.44641        -0.008423      0.002772     -0.055728
      0.88594     -4.99588      8.30772        -0.008037      0.062048     -0.082684
      2.08412      0.25201      3.40591        -0.030199     -0.024191      0.089604
      4.92803      1.87547      6.46792        -0.055073     -0.007319      0.060638
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.24641457 eV

  ML energy  without entropy=     -319.24641457  ML energy(sigma->0) =     -319.24641457

      MLFF:  cpu time      0.0118: real time      0.0121
     LOOP+:  cpu time      0.0118: real time      0.0121

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.22373426


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




--------------------------------------- Ionic step      206  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.88774   -14.29042   -14.23492     0.75558    -0.95233    -0.13907
  in kB     -29.64638   -28.45693   -28.34641     1.50461    -1.89640    -0.27693
  external pressure =      -28.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283864.18 kB
  total pressure  = 283835.37 kB
  Total+kin. 38466.301  360097.744  452942.053  -62967.421  378883.270  -82000.824
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10838      0.24150      6.52071         0.080512     -0.059810     -0.072880
     -3.54513      2.68786      9.57584        -0.037698      0.012938      0.021527
      1.25491     -2.38411      4.78713        -0.199131     -0.029922      0.097083
      0.33071     -2.06211      5.27821         0.126246     -0.043478     -0.100655
      1.34980     -2.36833      3.70401         0.019546     -0.021888     -0.002072
      2.08585     -2.70930      5.40900        -0.027166     -0.007319      0.009390
     -5.04032     -1.72731      9.72726        -0.001945     -0.012180     -0.038681
     -4.23882     -3.37107      7.81542        -0.004665     -0.018521      0.004610
     -3.34323     -0.86964      7.86880        -0.060400     -0.036104      0.007323
     -1.75870      0.10141      9.80238        -0.004690     -0.002754     -0.032692
     -1.74942      1.33548      2.43369         0.033968      0.012929      0.020107
     -1.72972      1.13519      7.37910         0.033203      0.020261     -0.022905
     -1.06568      1.88105      4.91198         0.003404      0.013083      0.001700
     -0.81518      3.53231      6.96213         0.004598     -0.063041      0.028561
     -0.74375     -1.33648      7.77173         0.033714     -0.032570     -0.012054
     -0.54436     -1.06249     11.92142        -0.001326      0.000603      0.008497
     -4.33896      1.87591      9.47988         0.021739      0.077940      0.036420
      0.73134     -3.48853      7.69569         0.007452     -0.222731     -0.015156
      0.82134      5.57979      6.68367         0.054430      0.014622      0.012685
      0.77482      1.13205      3.09247        -0.066560      0.040803     -0.015084
      0.85265     -1.86616      9.83710         0.006288     -0.006404      0.045823
      0.86481      1.43883      6.71009        -0.079416      0.076946      0.005605
      1.48003     -4.92502      9.80843         0.023057      0.010837      0.008780
      1.91969     -1.13570      7.54588        -0.017397     -0.027205      0.011270
      1.93224     -0.49619      4.86114         0.025775      0.057741      0.007913
     -2.08654      1.05967     12.22618        -0.004198     -0.027916     -0.013893
     -5.86616     -1.31480      7.24001         0.032466     -0.002151      0.029924
     -1.77238      5.96849      7.18141        -0.019842     -0.003149     -0.008600
      3.38890      1.20337      3.38191         0.016377      0.021631     -0.015751
      3.68368      0.90706      6.61174         0.000950      0.008489     -0.003705
      4.55186      3.38925      6.99913         0.008259     -0.011891     -0.010127
     -4.62201     -1.82654      8.15771         0.036806      0.044066     -0.015087
     -1.87899     -0.25814      8.20556        -0.001531      0.042560      0.064866
     -1.87793     -0.31594     11.37721        -0.005105      0.036804     -0.018701
     -0.68653      5.04597      6.39638         0.015596      0.043039     -0.048983
     -0.62395      1.96830      6.48753        -0.006160     -0.067360      0.020429
     -0.58536      1.97111      3.36062         0.038824     -0.035865     -0.056290
      0.72313     -1.93615      8.22555         0.016149      0.162733      0.041146
      0.74573     -1.94318     11.44642        -0.008228      0.002715     -0.055600
      0.88589     -4.99588      8.30773        -0.008654      0.061777     -0.082683
      2.08413      0.25218      3.40656        -0.029817     -0.022496      0.096992
      4.92800      1.87544      6.46795        -0.055429     -0.007763      0.060950
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.24713079 eV

  ML energy  without entropy=     -319.24713079  ML energy(sigma->0) =     -319.24713079

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.22354728
    curvature along the dimer direction:  -12.1170
    trial alpha (deg):    4.1743


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




--------------------------------------- Ionic step      207  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.93651   -14.34086   -14.23889     0.69908    -0.95628    -0.14975
  in kB     -29.74349   -28.55736   -28.35431     1.39210    -1.90428    -0.29820
  external pressure =      -28.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 282511.50 kB
  total pressure  = 282482.61 kB
  Total+kin. 32021.069  369498.375  445928.398  -54438.090  380881.254  -70155.605
  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)
 -----------------------------------------------------------------------------------
      2.10838      0.24148      6.52069         0.080678     -0.059903     -0.072968
     -3.54491      2.68835      9.57578        -0.105835     -0.058158      0.014626
      1.25476     -2.38398      4.78732        -0.189350     -0.034639      0.086332
      0.33073     -2.06211      5.27821         0.119375     -0.040599     -0.096535
      1.34978     -2.36835      3.70406         0.018702     -0.020878      0.002781
      2.08583     -2.70928      5.40901        -0.028667     -0.006432      0.009579
     -5.04031     -1.72730      9.72725        -0.001978     -0.012426     -0.038528
     -4.23882     -3.37107      7.81542        -0.004674     -0.018616      0.004620
     -3.34322     -0.86966      7.86879        -0.060154     -0.036048      0.007269
     -1.75868      0.10139      9.80238        -0.004475     -0.002742     -0.032727
     -1.74942      1.33548      2.43368         0.033981      0.012933      0.020074
     -1.72971      1.13516      7.37909         0.033231      0.020580     -0.022892
     -1.06568      1.88105      4.91198         0.003308      0.013139      0.001860
     -0.81517      3.53231      6.96212         0.004200     -0.063148      0.029036
     -0.74374     -1.33649      7.77172         0.033635     -0.032598     -0.012106
     -0.54436     -1.06249     11.92143        -0.001335      0.000661      0.008523
     -4.33912      1.87557      9.47990         0.089127      0.148229      0.044438
      0.73133     -3.48853      7.69570         0.007601     -0.223151     -0.015424
      0.82134      5.57979      6.68366         0.054409      0.014593      0.012733
      0.77482      1.13204      3.09249        -0.066516      0.040813     -0.015072
      0.85265     -1.86616      9.83710         0.006290     -0.006377      0.045739
      0.86481      1.43881      6.71008        -0.079799      0.077189      0.005585
      1.48003     -4.92502      9.80843         0.023041      0.010817      0.008603
      1.91969     -1.13572      7.54586        -0.017454     -0.027256      0.011422
      1.93226     -0.49627      4.86111         0.025903      0.059220      0.008360
     -2.08654      1.05966     12.22618        -0.004108     -0.027845     -0.014028
     -5.86616     -1.31480      7.24001         0.032383     -0.002266      0.029845
     -1.77238      5.96850      7.18139        -0.019870     -0.003806     -0.008787
      3.38889      1.20337      3.38190         0.016431      0.021633     -0.015685
      3.68368      0.90706      6.61174         0.000801      0.008400     -0.003760
      4.55186      3.38925      6.99913         0.008267     -0.011895     -0.010139
     -4.62201     -1.82655      8.15770         0.036872      0.044160     -0.015130
     -1.87898     -0.25816      8.20556        -0.001672      0.042342      0.064914
     -1.87793     -0.31594     11.37721        -0.005173      0.036622     -0.018771
     -0.68653      5.04597      6.39637         0.015859      0.043411     -0.049470
     -0.62395      1.96830      6.48753        -0.005608     -0.067811      0.020015
     -0.58536      1.97110      3.36062         0.038811     -0.035812     -0.056355
      0.72313     -1.93616      8.22554         0.016278      0.163291      0.041486
      0.74573     -1.94318     11.44642        -0.008150      0.002687     -0.055593
      0.88589     -4.99589      8.30773        -0.008749      0.061882     -0.082579
      2.08414      0.25217      3.40654        -0.030170     -0.022488      0.097645
      4.92800      1.87544      6.46795        -0.055443     -0.007707      0.061063
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.24709294 eV

  ML energy  without entropy=     -319.24709294  ML energy(sigma->0) =     -319.24709294

      MLFF:  cpu time      0.0147: real time      0.0150
     LOOP+:  cpu time      0.0147: real time      0.0150

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.22381284
    alpha smaller than MINROT, no rotation 


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




--------------------------------------- Ionic step      208  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.84615   -14.25234   -14.20387     0.78741    -0.92948    -0.12460
  in kB     -29.56356   -28.38109   -28.28458     1.56800    -1.85090    -0.24812
  external pressure =      -28.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283864.18 kB
  total pressure  = 283835.44 kB
  Total+kin. 38466.384  360097.820  452942.115  -62967.357  378883.316  -82000.795
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10856      0.24139      6.52126         0.080148     -0.058465     -0.067675
     -3.54713      2.68578      9.57642        -0.044948     -0.026445      0.017397
      1.25734     -2.37582      4.78815        -0.150654      0.062939      0.091863
      0.33012     -2.06092      5.27760         0.122102     -0.041333     -0.097062
      1.35040     -2.36886      3.70470         0.019079     -0.019765      0.006183
      2.08487     -2.70859      5.41050        -0.027257     -0.000989      0.007237
     -5.03998     -1.72781      9.72723        -0.003236     -0.012626     -0.041187
     -4.23842     -3.37131      7.81508        -0.005709     -0.020456      0.005882
     -3.34284     -0.87013      7.86862        -0.063528     -0.038554      0.007159
     -1.75867      0.10155      9.80224        -0.004234     -0.002935     -0.032371
     -1.74938      1.33552      2.43345         0.030844      0.010530      0.018122
     -1.72951      1.13473      7.37844         0.033403      0.019720     -0.022917
     -1.06546      1.88110      4.91179         0.003358      0.012958     -0.002328
     -0.81474      3.53211      6.96212         0.005197     -0.066230      0.029134
     -0.74337     -1.33653      7.77192         0.026045     -0.026082     -0.011133
     -0.54409     -1.06217     11.92116        -0.000611     -0.000309      0.006829
     -4.34289      1.87579      9.48124        -0.003356      0.056372      0.033035
      0.73122     -3.48867      7.69585         0.007196     -0.214280     -0.013416
      0.82158      5.57956      6.68346         0.059573      0.018150      0.013161
      0.77467      1.13134      3.09267        -0.063012      0.036421     -0.010748
      0.85314     -1.86622      9.83712         0.007147     -0.005871      0.040878
      0.86489      1.43841      6.70942        -0.077625      0.075067      0.002419
      1.47981     -4.92493      9.80825         0.022760      0.009964      0.014621
      1.91992     -1.13579      7.54579        -0.018324     -0.029638      0.014018
      1.93196     -0.49894      4.86076         0.017665      0.030179      0.005508
     -2.08664      1.05953     12.22640        -0.003379     -0.029431     -0.014139
     -5.86594     -1.31494      7.24010         0.031055     -0.002238      0.028790
     -1.77188      5.96824      7.18107        -0.021388     -0.000666     -0.010216
      3.38863      1.20322      3.38241         0.011409      0.015635     -0.007857
      3.68360      0.90705      6.61140         0.001117      0.008171     -0.007239
      4.55173      3.38929      6.99912         0.008521     -0.011507     -0.010676
     -4.62184     -1.82680      8.15766         0.041894      0.043512     -0.016509
     -1.87894     -0.25808      8.20549         0.002400      0.036437      0.063742
     -1.87786     -0.31572     11.37706        -0.004737      0.032289     -0.018416
     -0.68611      5.04559      6.39623         0.016781      0.041435     -0.050739
     -0.62393      1.96814      6.48733        -0.007199     -0.064008      0.019994
     -0.58535      1.97088      3.36033         0.037671     -0.028567     -0.051154
      0.72326     -1.93619      8.22558         0.018812      0.157191      0.039503
      0.74600     -1.94314     11.44625        -0.012549      0.003958     -0.048917
      0.88582     -4.99582      8.30756        -0.008573      0.059787     -0.079676
      2.08421      0.25175      3.40566        -0.029044     -0.023072      0.092446
      4.92799      1.87558      6.46788        -0.054817     -0.007249      0.056455
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.24687172 eV

  ML energy  without entropy=     -319.24687172  ML energy(sigma->0) =     -319.24687172

      MLFF:  cpu time      0.0160: real time      0.0171
     LOOP+:  cpu time      0.0160: real time      0.0171

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.21481982


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




--------------------------------------- Ionic step      209  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.44305   -14.10897   -14.01448     0.91964    -0.99297     0.01163
  in kB     -28.76087   -28.09560   -27.90743     1.83131    -1.97733     0.02316
  external pressure =      -28.25 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283864.18 kB
  total pressure  = 283835.93 kB
  Total+kin. 38467.187  360098.105  452942.492  -62967.094  378883.189  -82000.524
  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)
 -----------------------------------------------------------------------------------
      2.11167      0.23908      6.52023         0.070221     -0.045099     -0.121930
     -3.57149      2.70083      9.59854         0.069023      0.095155      0.043991
      1.24743     -2.37246      4.79689         0.015229      0.006058     -0.046741
      0.31747     -2.04037      5.26423         0.044781     -0.026243     -0.054978
      1.36199     -2.38110      3.71178         0.001290     -0.012501      0.121049
      2.06312     -2.70442      5.43877        -0.082487      0.018698     -0.038897
     -5.03345     -1.73641      9.72739        -0.024109     -0.006310     -0.083212
     -4.23133     -3.37516      7.80868        -0.030742     -0.048957      0.028046
     -3.33669     -0.87629      7.86688        -0.134516     -0.055942      0.020344
     -1.76009      0.10706      9.79978        -0.008265      0.017477     -0.025226
     -1.74823      1.33712      2.42918        -0.024306     -0.025295     -0.017643
     -1.72799      1.12883      7.36806         0.013217      0.032130     -0.000940
     -1.06137      1.88204      4.90812         0.000460      0.008358     -0.080622
     -0.80842      3.52824      6.96236        -0.003139     -0.130480      0.040764
     -0.73680     -1.33771      7.77590        -0.123819      0.088408      0.003599
     -0.53863     -1.05590     11.91610         0.016720     -0.015808     -0.025143
     -4.38268      1.90719      9.50966        -0.110077     -0.079105      0.011540
      0.73012     -3.49051      7.69446         0.013244     -0.042920     -0.031623
      0.82639      5.57485      6.67936         0.160552      0.081710      0.018898
      0.77191      1.12107      3.08782         0.003583     -0.012302     -0.023045
      0.86222     -1.86767      9.83757         0.020661      0.001148     -0.052866
      0.86585      1.43324      6.70376        -0.047219      0.065026      0.021011
      1.47628     -4.92219      9.80453         0.024269      0.004601      0.121358
      1.92426     -1.13683      7.54385        -0.035185     -0.076999      0.054796
      1.93845     -0.50276      4.85816         0.017132      0.062796      0.003138
     -2.08820      1.05868     12.22797         0.017219     -0.039089     -0.048348
     -5.86165     -1.31706      7.24211         0.006083      0.003218      0.010313
     -1.76413      5.96195      7.17948        -0.069003      0.036419      0.009069
      3.38640      1.20586      3.37908        -0.053148     -0.029780     -0.018074
      3.68407      0.90791      6.61126         0.026127      0.015036      0.002985
      4.55008      3.39080      6.99919         0.022223      0.003538     -0.019412
     -4.61875     -1.83199      8.15751         0.137419      0.028361     -0.037003
     -1.87764     -0.25643      8.20413         0.081819     -0.079646      0.042230
     -1.87653     -0.31217     11.37473         0.002086     -0.061349     -0.007205
     -0.67979      5.03988      6.39556         0.020896      0.028496     -0.059970
     -0.62148      1.96437      6.48312        -0.002897     -0.007372      0.006220
     -0.58272      1.96562      3.35427         0.044863      0.097326      0.041543
      0.72705     -1.93532      8.22637         0.086420      0.067200      0.009486
      0.75137     -1.94240     11.44321        -0.090589      0.026205      0.081713
      0.88351     -4.99473      8.30450        -0.018820      0.015517     -0.022866
      2.08596      0.24675      3.40097        -0.007016     -0.001679      0.146281
      4.92721      1.87766      6.46726        -0.050199     -0.006008     -0.022632
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.25148374 eV

  ML energy  without entropy=     -319.25148374  ML energy(sigma->0) =     -319.25148374

      MLFF:  cpu time      0.0165: real time      0.0167
     LOOP+:  cpu time      0.0165: real time      0.0167

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.18113690


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




--------------------------------------- Ionic step      210  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.46437   -14.13515   -14.03337     0.89657    -1.01753     0.00630
  in kB     -28.80331   -28.14774   -27.94504     1.78537    -2.02624     0.01254
  external pressure =      -28.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283864.18 kB
  total pressure  = 283835.88 kB
  Total+kin. 38467.144  360098.053  452942.455  -62967.140  378883.141  -82000.535
  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)
 -----------------------------------------------------------------------------------
      2.11166      0.23906      6.51962         0.070100     -0.045882     -0.130079
     -3.57076      2.70370      9.59913         0.086347      0.147526      0.050067
      1.24448     -2.38056      4.79634        -0.029959     -0.088596     -0.044068
      0.31740     -2.04048      5.26413         0.047718     -0.027770     -0.057603
      1.36200     -2.38121      3.71146         0.001156     -0.015340      0.116450
      2.06295     -2.70491      5.43875        -0.084479      0.012663     -0.038827
     -5.03345     -1.73636      9.72743        -0.023919     -0.005513     -0.082898
     -4.23136     -3.37512      7.80868        -0.030940     -0.048508      0.027884
     -3.33676     -0.87612      7.86697        -0.135177     -0.054572      0.021117
     -1.76020      0.10722      9.79979        -0.008859      0.018697     -0.025120
     -1.74821      1.33717      2.42920        -0.024030     -0.024767     -0.017529
     -1.72812      1.12897      7.36818         0.012047      0.033311      0.000118
     -1.06138      1.88203      4.90812         0.000369      0.008230     -0.080709
     -0.80853      3.52823      6.96238        -0.004107     -0.130584      0.040693
     -0.73683     -1.33772      7.77592        -0.123990      0.087896      0.003450
     -0.53862     -1.05588     11.91609         0.016918     -0.015683     -0.025167
     -4.38084      1.90896      9.50979        -0.093978     -0.069872      0.012797
      0.73019     -3.49046      7.69423         0.013836     -0.042470     -0.034179
      0.82640      5.57483      6.67936         0.160737      0.081506      0.018717
      0.77191      1.12124      3.08737         0.003635     -0.010578     -0.028019
      0.86221     -1.86768      9.83758         0.020494      0.000977     -0.052811
      0.86582      1.43339      6.70414        -0.047414      0.066411      0.025184
      1.47631     -4.92214      9.80452         0.024642      0.005205      0.121044
      1.92426     -1.13680      7.54384        -0.035195     -0.077160      0.054007
      1.93907     -0.50021      4.85840         0.025527      0.091957      0.004604
     -2.08818      1.05878     12.22783         0.017514     -0.038050     -0.049781
     -5.86165     -1.31703      7.24212         0.006198      0.003605      0.010493
     -1.76422      5.96187      7.17974        -0.069919      0.036029      0.011659
      3.38655      1.20615      3.37840        -0.051490     -0.025938     -0.026647
      3.68417      0.90797      6.61160         0.027242      0.015737      0.007094
      4.55012      3.39084      6.99920         0.022673      0.003933     -0.019310
     -4.61875     -1.83200      8.15755         0.137292      0.028109     -0.036649
     -1.87762     -0.25641      8.20413         0.082202     -0.079742      0.042140
     -1.87654     -0.31220     11.37476         0.002107     -0.061815     -0.006858
     -0.67987      5.03997      6.39568         0.019875      0.029337     -0.058632
     -0.62138      1.96434      6.48310        -0.001749     -0.007750      0.006039
     -0.58260      1.96557      3.35425         0.046233      0.096655      0.041301
      0.72712     -1.93524      8.22638         0.087256      0.068128      0.009437
      0.75139     -1.94241     11.44322        -0.090376      0.026140      0.081853
      0.88347     -4.99473      8.30450        -0.019393      0.015246     -0.022890
      2.08597      0.24691      3.40162        -0.006576     -0.000222      0.153910
      4.92718      1.87763      6.46730        -0.050568     -0.006486     -0.022282
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.25239911 eV

  ML energy  without entropy=     -319.25239911  ML energy(sigma->0) =     -319.25239911

      MLFF:  cpu time      0.0170: real time      0.0203
     LOOP+:  cpu time      0.0170: real time      0.0203

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.18119039
    curvature along the dimer direction:  -12.2374
    trial alpha (deg):    6.4902


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




--------------------------------------- Ionic step      211  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.53351   -14.20575   -14.04388     0.81170    -1.02227    -0.01246
  in kB     -28.94099   -28.28832   -27.96597     1.61637    -2.03568    -0.02481
  external pressure =      -28.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 281948.28 kB
  total pressure  = 281919.88 kB
  Total+kin. 27354.646  378671.627  439733.373  -41484.479  383145.912  -56121.942
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11166      0.23904      6.51960         0.070134     -0.045954     -0.130610
     -3.57043      2.70437      9.59908        -0.016722      0.045405      0.041085
      1.24414     -2.38033      4.79672        -0.002742     -0.100278     -0.071143
      0.31755     -2.04049      5.26407         0.028946     -0.020294     -0.047143
      1.36199     -2.38127      3.71143        -0.001492     -0.013512      0.130557
      2.06296     -2.70490      5.43876        -0.088743      0.014893     -0.039297
     -5.03344     -1.73636      9.72742        -0.023971     -0.005872     -0.082725
     -4.23135     -3.37512      7.80867        -0.030990     -0.048678      0.027899
     -3.33675     -0.87615      7.86696        -0.134681     -0.054415      0.021037
     -1.76017      0.10719      9.79979        -0.008527      0.018719     -0.025300
     -1.74821      1.33716      2.42920        -0.024162     -0.024813     -0.017644
     -1.72810      1.12895      7.36816         0.011948      0.033649      0.000295
     -1.06138      1.88203      4.90812         0.000191      0.008305     -0.080412
     -0.80852      3.52823      6.96236        -0.004727     -0.130933      0.041425
     -0.73682     -1.33774      7.77590        -0.124146      0.087925      0.003366
     -0.53862     -1.05589     11.91609         0.017024     -0.015669     -0.025135
     -4.38111      1.90845      9.50977         0.007655      0.031372      0.023626
      0.73018     -3.49046      7.69424         0.014016     -0.042387     -0.034567
      0.82640      5.57483      6.67935         0.160651      0.081414      0.018787
      0.77191      1.12122      3.08739         0.003310     -0.010327     -0.027930
      0.86221     -1.86768      9.83758         0.020501      0.001048     -0.053014
      0.86582      1.43337      6.70412        -0.047778      0.066583      0.025172
      1.47631     -4.92214      9.80451         0.024635      0.005181      0.121132
      1.92426     -1.13682      7.54381        -0.035133     -0.077099      0.054173
      1.93910     -0.50031      4.85834         0.025436      0.093736      0.006851
     -2.08817      1.05877     12.22784         0.017761     -0.038081     -0.050111
     -5.86165     -1.31703      7.24212         0.006054      0.003454      0.010365
     -1.76421      5.96189      7.17971        -0.069874      0.034862      0.011300
      3.38654      1.20616      3.37840        -0.051637     -0.026141     -0.026474
      3.68417      0.90797      6.61159         0.027094      0.015619      0.007058
      4.55012      3.39084      6.99920         0.022678      0.003864     -0.019323
     -4.61876     -1.83201      8.15755         0.137355      0.028201     -0.036632
     -1.87762     -0.25642      8.20413         0.081853     -0.080054      0.042244
     -1.87654     -0.31220     11.37476         0.001918     -0.061955     -0.006856
     -0.67987      5.03996      6.39567         0.020305      0.030132     -0.059379
     -0.62138      1.96434      6.48311        -0.000890     -0.008184      0.005302
     -0.58261      1.96556      3.35425         0.046802      0.096565      0.041186
      0.72712     -1.93524      8.22637         0.087331      0.068336      0.010086
      0.75139     -1.94241     11.44322        -0.090327      0.026165      0.081891
      0.88347     -4.99474      8.30450        -0.019710      0.015116     -0.022701
      2.08599      0.24689      3.40160        -0.006836      0.000433      0.153915
      4.92718      1.87763      6.46729        -0.050509     -0.006332     -0.022355
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.25244811 eV

  ML energy  without entropy=     -319.25244811  ML energy(sigma->0) =     -319.25244811

      MLFF:  cpu time      0.0151: real time      0.0202
     LOOP+:  cpu time      0.0151: real time      0.0202

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.18107999
    dimer rotated by (deg.):    0.9204
    curvature along the dimer direction:  -12.2827


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




--------------------------------------- Ionic step      212  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.48469   -14.15030   -13.99389     0.89768    -1.01742    -0.08225
  in kB     -28.84379   -28.17790   -27.86644     1.78758    -2.02601    -0.16379
  external pressure =      -28.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283565.08 kB
  total pressure  = 283536.78 kB
  Total+kin. 36587.541  362795.854  451226.950  -60084.378  379597.204  -78364.818
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11210      0.23878      6.51968         0.058021     -0.039010     -0.108807
     -3.57230      2.70182      9.59970        -0.012300      0.015063      0.034206
      1.24713     -2.37206      4.79710         0.014409     -0.000836     -0.035949
      0.31709     -2.03956      5.26340         0.037427     -0.022284     -0.051439
      1.36251     -2.38170      3.71261         0.003589     -0.010650      0.102898
      2.06181     -2.70414      5.43987        -0.076366      0.018574     -0.035374
     -5.03326     -1.73683      9.72705        -0.021341     -0.006997     -0.069246
     -4.23114     -3.37554      7.80851        -0.026490     -0.033421      0.024618
     -3.33698     -0.87680      7.86689        -0.092625     -0.032170      0.019695
     -1.76019      0.10738      9.79956        -0.008031      0.016338     -0.018070
     -1.74828      1.33708      2.42892        -0.018629     -0.019801     -0.011473
     -1.72786      1.12870      7.36759         0.006055      0.017579      0.007739
     -1.06119      1.88211      4.90762        -0.000213      0.008375     -0.063594
     -0.80815      3.52752      6.96254        -0.001931     -0.092906      0.035163
     -0.73702     -1.33739      7.77609        -0.094196      0.067029      0.001928
     -0.53832     -1.05568     11.91577         0.009371     -0.010881     -0.022618
     -4.38497      1.90821      9.51097        -0.028419      0.000360      0.020610
      0.73013     -3.49077      7.69427         0.011411     -0.019259     -0.030775
      0.82728      5.57498      6.67926         0.124017      0.059662      0.017363
      0.77180      1.12055      3.08751         0.006398     -0.013506     -0.019792
      0.86272     -1.86773      9.83737         0.018189      0.001684     -0.036238
      0.86569      1.43328      6.70359        -0.024163      0.048278      0.019951
      1.47622     -4.92205      9.80488         0.018945      0.003781      0.091900
      1.92430     -1.13720      7.54400        -0.016837     -0.055548      0.035370
      1.93880     -0.50274      4.85805         0.015691      0.054889      0.014231
     -2.08819      1.05848     12.22784         0.013234     -0.032803     -0.042039
     -5.86144     -1.31714      7.24224         0.004158     -0.000780      0.009589
     -1.76407      5.96182      7.17944        -0.058428      0.029910      0.006563
      3.38608      1.20585      3.37887        -0.042065     -0.024432     -0.015929
      3.68420      0.90801      6.61126         0.013673      0.006342      0.003894
      4.55010      3.39089      6.99911         0.018460      0.005131     -0.018101
     -4.61803     -1.83210      8.15735         0.108127      0.013131     -0.041503
     -1.87724     -0.25669      8.20425         0.052498     -0.060833      0.031206
     -1.87647     -0.31227     11.37459         0.015708     -0.046315     -0.012161
     -0.67941      5.03975      6.39528         0.020752      0.019751     -0.047259
     -0.62139      1.96417      6.48296        -0.009609     -0.011046     -0.005801
     -0.58242      1.96579      3.35418         0.032783      0.077881      0.027500
      0.72758     -1.93501      8.22644         0.056452      0.043621      0.009727
      0.75123     -1.94226     11.44342        -0.070395      0.021189      0.070056
      0.88333     -4.99461      8.30426        -0.011797      0.003249     -0.007018
      2.08601      0.24651      3.40136        -0.012348      0.002281      0.121938
      4.92697      1.87773      6.46714        -0.033184     -0.000623     -0.012960
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.25289188 eV

  ML energy  without entropy=     -319.25289188  ML energy(sigma->0) =     -319.25289188

      MLFF:  cpu time      0.0144: real time      0.0146
     LOOP+:  cpu time      0.0144: real time      0.0146

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.13871274


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




--------------------------------------- Ionic step      213  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.60247   -14.26437   -13.93289     0.83611    -1.08827    -0.35493
  in kB     -29.07831   -28.40506   -27.74495     1.66497    -2.16711    -0.70679
  external pressure =      -28.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283565.08 kB
  total pressure  = 283536.67 kB
  Total+kin. 36587.306  362795.626  451227.071  -60084.501  379597.063  -78365.361
  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)
 -----------------------------------------------------------------------------------
      2.11336      0.23793      6.51811         0.022862     -0.021335     -0.070660
     -3.57468      2.70470      9.60306        -0.247061     -0.214540      0.006364
      1.24627     -2.37091      4.79770         0.012016     -0.020716     -0.004396
      0.31600     -2.03720      5.26100         0.016237     -0.010782     -0.041343
      1.36403     -2.38343      3.71503         0.010398     -0.005474      0.050273
      2.05799     -2.70333      5.44306        -0.058904      0.018264     -0.025273
     -5.03271     -1.73802      9.72605        -0.013302     -0.008959     -0.028754
     -4.23059     -3.37664      7.80802        -0.014093      0.011922      0.014589
     -3.33782     -0.87830      7.86690         0.029362      0.037291      0.017514
     -1.76046      0.10830      9.79893        -0.007338      0.013005      0.002695
     -1.74843      1.33698      2.42815        -0.002281     -0.003933      0.006343
     -1.72749      1.12831      7.36622        -0.014739     -0.024548      0.032917
     -1.06065      1.88234      4.90616        -0.002226      0.008389     -0.014114
     -0.80736      3.52542      6.96306         0.001492      0.015800      0.019134
     -0.73768     -1.33646      7.77665        -0.008018      0.004665     -0.003219
     -0.53741     -1.05506     11.91480        -0.012111      0.003555     -0.015276
     -4.39162      1.91119      9.51479         0.207378      0.228051      0.046450
      0.73014     -3.49154      7.69373         0.006149      0.049244     -0.028470
      0.82986      5.57537      6.67896         0.017905     -0.004581      0.013031
      0.77149      1.11905      3.08664         0.014556     -0.016994     -0.010306
      0.86415     -1.86790      9.83678         0.010983      0.003252      0.011940
      0.86524      1.43339      6.70308         0.042693     -0.000192      0.016881
      1.47605     -4.92164      9.80588         0.003667      0.001439      0.006591
      1.92444     -1.13828      7.54442         0.036914      0.006872     -0.021298
      1.93980     -0.50266      4.85773         0.011483      0.031730      0.046599
     -2.08819      1.05788     12.22746         0.001667     -0.014547     -0.023788
     -5.86081     -1.31738      7.24262        -0.001442     -0.012353      0.007460
     -1.76390      5.96146      7.17932        -0.027807      0.011075     -0.000663
      3.38513      1.20581      3.37827        -0.009960     -0.008921     -0.009714
      3.68457      0.90831      6.61125        -0.022569     -0.018985      0.006554
      4.55015      3.39112      6.99888         0.007545      0.009759     -0.014302
     -4.61595     -1.83243      8.15688         0.022242     -0.031776     -0.054293
     -1.87607     -0.25745      8.20459        -0.032652     -0.005644     -0.000436
     -1.87627     -0.31255     11.37420         0.055663     -0.002271     -0.026624
     -0.67833      5.03935      6.39445         0.020106     -0.005352     -0.010621
     -0.62111      1.96359      6.48249        -0.029155     -0.021769     -0.040721
     -0.58154      1.96630      3.35390        -0.002101      0.021273     -0.013166
      0.72912     -1.93408      8.22666        -0.030811     -0.024955      0.010897
      0.75082     -1.94184     11.44402        -0.011606      0.006456      0.036354
      0.88281     -4.99428      8.30359         0.008465     -0.032498      0.038718
      2.08615      0.24583      3.40248        -0.027808      0.013993      0.050946
      4.92625      1.87793      6.46678         0.016200      0.015091      0.015187
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.25462827 eV

  ML energy  without entropy=     -319.25462827  ML energy(sigma->0) =     -319.25462827

      MLFF:  cpu time      0.0151: real time      0.0162
     LOOP+:  cpu time      0.0151: real time      0.0162

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.32727222


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




--------------------------------------- Ionic step      214  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.63317   -14.30090   -13.95190     0.80070    -1.11391    -0.36285
  in kB     -29.13945   -28.47780   -27.78283     1.59446    -2.21817    -0.72256
  external pressure =      -28.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283565.08 kB
  total pressure  = 283536.61 kB
  Total+kin. 36587.245  362795.554  451227.033  -60084.572  379597.012  -78365.377
  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)
 -----------------------------------------------------------------------------------
      2.11335      0.23792      6.51750         0.022861     -0.022062     -0.078809
     -3.57391      2.70767      9.60365        -0.243459     -0.176353      0.010901
      1.24327     -2.37899      4.79720        -0.030527     -0.117760     -0.004787
      0.31595     -2.03732      5.26090         0.016900     -0.011087     -0.042612
      1.36404     -2.38355      3.71471         0.010136     -0.007705      0.047137
      2.05782     -2.70382      5.44305        -0.061172      0.012614     -0.025109
     -5.03271     -1.73797      9.72609        -0.013119     -0.008209     -0.028414
     -4.23062     -3.37660      7.80802        -0.014304      0.012338      0.014432
     -3.33789     -0.87814      7.86699         0.028745      0.038630      0.018266
     -1.76056      0.10844      9.79894        -0.007873      0.014215      0.002762
     -1.74841      1.33702      2.42816        -0.002019     -0.003415      0.006437
     -1.72762      1.12845      7.36634        -0.015898     -0.023331      0.033969
     -1.06066      1.88233      4.90616        -0.002339      0.008269     -0.014174
     -0.80747      3.52541      6.96308         0.000428      0.015620      0.019177
     -0.73771     -1.33648      7.77667        -0.008206      0.004137     -0.003408
     -0.53739     -1.05505     11.91479        -0.011896      0.003682     -0.015298
     -4.38982      1.91289      9.51492         0.237219      0.251671      0.049332
      0.73021     -3.49149      7.69349         0.006781      0.049655     -0.031052
      0.82987      5.57535      6.67895         0.018090     -0.004798      0.012861
      0.77149      1.11923      3.08619         0.014566     -0.015240     -0.015268
      0.86413     -1.86791      9.83679         0.010816      0.003090      0.011958
      0.86521      1.43354      6.70345         0.042419      0.001245      0.021046
      1.47609     -4.92159      9.80586         0.004043      0.002047      0.006306
      1.92444     -1.13825      7.54440         0.036916      0.006636     -0.022079
      1.94042     -0.50013      4.85796         0.019840      0.060899      0.048624
     -2.08817      1.05798     12.22732         0.002010     -0.013517     -0.025261
     -5.86080     -1.31735      7.24264        -0.001349     -0.011987      0.007621
     -1.76399      5.96138      7.17958        -0.028702      0.010463      0.001791
      3.38527      1.20609      3.37760        -0.008319     -0.005088     -0.018333
      3.68467      0.90836      6.61159        -0.021520     -0.018321      0.010689
      4.55019      3.39116      6.99890         0.007998      0.010145     -0.014202
     -4.61596     -1.83244      8.15691         0.022154     -0.032014     -0.053946
     -1.87605     -0.25743      8.20459        -0.032338     -0.005756     -0.000486
     -1.87628     -0.31258     11.37423         0.055658     -0.002735     -0.026277
     -0.67842      5.03943      6.39456         0.019124     -0.004406     -0.009390
     -0.62101      1.96356      6.48247        -0.027943     -0.022190     -0.040991
     -0.58142      1.96625      3.35388        -0.000640      0.020604     -0.013413
      0.72919     -1.93399      8.22667        -0.029989     -0.023980      0.010976
      0.75084     -1.94185     11.44403        -0.011387      0.006395      0.036504
      0.88276     -4.99429      8.30359         0.007786     -0.032787      0.038698
      2.08617      0.24599      3.40313        -0.027341      0.015740      0.058321
      4.92622      1.87790      6.46681         0.015852      0.014645      0.015500
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.25550802 eV

  ML energy  without entropy=     -319.25550802  ML energy(sigma->0) =     -319.25550802

      MLFF:  cpu time      0.0102: real time      0.0203
     LOOP+:  cpu time      0.0102: real time      0.0203

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.34934966
    curvature along the dimer direction:  -12.3613
    trial alpha (deg):    3.2562


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




--------------------------------------- Ionic step      215  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.59839   -14.27340   -13.95710     0.82630    -1.10899    -0.36379
  in kB     -29.07020   -28.42303   -27.79317     1.64544    -2.20837    -0.72443
  external pressure =      -28.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 285180.95 kB
  total pressure  = 285152.53 kB
  Total+kin. 36074.516  373161.897  446221.162  -43528.541  382204.768  -53212.061
  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)
 -----------------------------------------------------------------------------------
      2.11336      0.23790      6.51748         0.022686     -0.022087     -0.078813
     -3.57415      2.70773      9.60354        -0.209269     -0.143375      0.015894
      1.24305     -2.37887      4.79744        -0.015972     -0.122202     -0.019119
      0.31600     -2.03727      5.26090         0.007280     -0.007366     -0.037288
      1.36402     -2.38358      3.71475         0.008488     -0.007005      0.054418
      2.05781     -2.70380      5.44306        -0.063700      0.013084     -0.025316
     -5.03270     -1.73797      9.72608        -0.013134     -0.008147     -0.028558
     -4.23061     -3.37660      7.80801        -0.014362      0.012274      0.014473
     -3.33788     -0.87816      7.86698         0.028778      0.038974      0.018412
     -1.76054      0.10842      9.79894        -0.008147      0.014340      0.002686
     -1.74841      1.33702      2.42816        -0.002049     -0.003435      0.006433
     -1.72760      1.12843      7.36632        -0.016240     -0.023273      0.034300
     -1.06066      1.88233      4.90616        -0.002385      0.008304     -0.014266
     -0.80746      3.52541      6.96308         0.000413      0.015667      0.019212
     -0.73770     -1.33649      7.77665        -0.008415      0.004308     -0.003334
     -0.53739     -1.05505     11.91480        -0.011806      0.003592     -0.015249
     -4.38952      1.91299      9.51497         0.202830      0.217861      0.045174
      0.73020     -3.49150      7.69351         0.006720      0.049512     -0.031028
      0.82987      5.57535      6.67895         0.017975     -0.004861      0.012862
      0.77149      1.11921      3.08622         0.014357     -0.015067     -0.015284
      0.86413     -1.86791      9.83678         0.010845      0.003147      0.012133
      0.86522      1.43353      6.70343         0.042425      0.001184      0.020935
      1.47609     -4.92159      9.80586         0.004000      0.001983      0.006417
      1.92444     -1.13828      7.54438         0.036979      0.006846     -0.021944
      1.94045     -0.50022      4.85793         0.019710      0.061659      0.049296
     -2.08816      1.05797     12.22733         0.001940     -0.013640     -0.025484
     -5.86080     -1.31735      7.24264        -0.001261     -0.011947      0.007673
     -1.76398      5.96139      7.17955        -0.028687      0.010235      0.001601
      3.38527      1.20610      3.37759        -0.008521     -0.005322     -0.018210
      3.68466      0.90836      6.61159        -0.021336     -0.018246      0.010613
      4.55019      3.39115      6.99889         0.008021      0.010131     -0.014228
     -4.61596     -1.83244      8.15691         0.022182     -0.032170     -0.054012
     -1.87605     -0.25744      8.20459        -0.032097     -0.005854     -0.000574
     -1.87627     -0.31259     11.37423         0.055771     -0.002659     -0.026270
     -0.67841      5.03943      6.39456         0.019298     -0.004442     -0.009383
     -0.62101      1.96356      6.48247        -0.027608     -0.022350     -0.041124
     -0.58142      1.96625      3.35388        -0.000480      0.020478     -0.013416
      0.72919     -1.93400      8.22667        -0.029932     -0.024159      0.010888
      0.75084     -1.94185     11.44403        -0.011486      0.006389      0.036381
      0.88276     -4.99430      8.30359         0.008053     -0.032495      0.038767
      2.08618      0.24598      3.40310        -0.027596      0.015526      0.058831
      4.92623      1.87790      6.46681         0.015733      0.014610      0.015501
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.25562492 eV

  ML energy  without entropy=     -319.25562492  ML energy(sigma->0) =     -319.25562492

      MLFF:  cpu time      0.0100: real time      0.0221
     LOOP+:  cpu time      0.0100: real time      0.0221

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.30107155
    dimer rotated by (deg.):    0.8102
    curvature along the dimer direction:  -12.3813


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




--------------------------------------- Ionic step      216  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.43532   -14.10856   -13.89906     1.01544    -1.08120    -0.36985
  in kB     -28.74546   -28.09477   -27.67761     2.02207    -2.15303    -0.73649
  external pressure =      -28.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283946.11 kB
  total pressure  = 283917.94 kB
  Total+kin. 36134.910  365548.145  450070.763  -56014.401  380492.394  -72236.123
  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)
 -----------------------------------------------------------------------------------
      2.11385      0.23758      6.51730         0.008289     -0.015563     -0.048291
     -3.57669      2.70433      9.60405        -0.045932     -0.018240      0.025428
      1.24617     -2.37044      4.79787         0.002191     -0.017573      0.006108
      0.31577     -2.03657      5.26009         0.008173     -0.006332     -0.036926
      1.36452     -2.38396      3.71601         0.013557     -0.005127      0.025449
      2.05658     -2.70299      5.44386        -0.043693      0.012788     -0.014394
     -5.03262     -1.73842      9.72561        -0.007937     -0.009532     -0.017577
     -4.23051     -3.37690      7.80796        -0.007085      0.018402      0.007685
     -3.33791     -0.87854      7.86700         0.049203      0.048646      0.014801
     -1.76058      0.10863      9.79876        -0.007293      0.011983      0.005218
     -1.74848      1.33693      2.42796         0.004270      0.001563      0.012273
     -1.72746      1.12807      7.36599        -0.017211     -0.028840      0.032865
     -1.06051      1.88244      4.90566        -0.003703      0.007922     -0.002761
     -0.80712      3.52490      6.96331         0.003304      0.038596      0.011156
     -0.73791     -1.33617      7.77680         0.015173     -0.012792     -0.003679
     -0.53721     -1.05486     11.91444        -0.011865      0.004653     -0.009590
     -4.39252      1.91319      9.51613         0.008531      0.030495      0.024949
      0.73018     -3.49150      7.69343         0.004728      0.046759     -0.022525
      0.83070      5.57546      6.67894        -0.010596     -0.021606      0.010212
      0.77147      1.11853      3.08634         0.005952     -0.010229     -0.006325
      0.86462     -1.86794      9.83667         0.007846      0.003445      0.029062
      0.86533      1.43342      6.70301         0.048506     -0.009756      0.012039
      1.47602     -4.92152      9.80620         0.000764      0.000870     -0.014849
      1.92467     -1.13856      7.54443         0.041384      0.017722     -0.031173
      1.94013     -0.50256      4.85787         0.007848      0.017708      0.048317
     -2.08818      1.05763     12.22723        -0.004071     -0.005581     -0.013898
     -5.86063     -1.31752      7.24277        -0.002172     -0.014405      0.006329
     -1.76399      5.96141      7.17927        -0.014574      0.005631     -0.001874
      3.38479      1.20574      3.37807         0.002073     -0.002525     -0.006179
      3.68456      0.90829      6.61127        -0.018774     -0.017040      0.005716
      4.55021      3.39124      6.99874         0.003879      0.009098     -0.011126
     -4.61523     -1.83269      8.15646        -0.003431     -0.032246     -0.047331
     -1.87591     -0.25770      8.20468        -0.044792      0.011073     -0.005083
     -1.87592     -0.31265     11.37394         0.053429      0.011672     -0.029099
     -0.67791      5.03920      6.39415         0.014328     -0.006756      0.001079
     -0.62119      1.96331      6.48215        -0.024170     -0.023822     -0.037031
     -0.58130      1.96656      3.35375        -0.008205     -0.002312     -0.024801
      0.72941     -1.93394      8.22678        -0.042755     -0.030355      0.005639
      0.75064     -1.94169     11.44439         0.007525      0.002836      0.017996
      0.88270     -4.99435      8.30359         0.012819     -0.032725      0.038069
      2.08605      0.24570      3.40306        -0.024683      0.009933      0.021295
      4.92613      1.87807      6.46675         0.019170      0.011562      0.022827
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.25554150 eV

  ML energy  without entropy=     -319.25554150  ML energy(sigma->0) =     -319.25554150

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.07075648


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




--------------------------------------- Ionic step      217  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.35392   -14.03304   -13.88282     1.10251    -1.07773    -0.37700
  in kB     -28.58338   -27.94440   -27.64525     2.19546    -2.14612    -0.75073
  external pressure =      -28.06 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283946.11 kB
  total pressure  = 283918.05 kB
  Total+kin. 36135.072  365548.296  450070.796  -56014.227  380492.401  -72236.138
  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)
 -----------------------------------------------------------------------------------
      2.11408      0.23740      6.51691         0.001267     -0.012765     -0.037457
     -3.57765      2.70414      9.60453         0.052240      0.077323      0.034718
      1.24613     -2.37021      4.79795        -0.002554     -0.016028      0.011195
      0.31566     -2.03627      5.25965         0.004299     -0.004177     -0.034809
      1.36476     -2.38421      3.71648         0.015095     -0.004973      0.013457
      2.05590     -2.70282      5.44424        -0.036377      0.010135     -0.009139
     -5.03258     -1.73861      9.72540        -0.005346     -0.009807     -0.012180
     -4.23047     -3.37702      7.80792        -0.003698      0.021548      0.004346
     -3.33795     -0.87866      7.86704         0.058809      0.054146      0.013485
     -1.76064      0.10879      9.79868        -0.007262      0.011485      0.006439
     -1.74851      1.33690      2.42787         0.007429      0.004214      0.015133
     -1.72744      1.12795      7.36588        -0.018399     -0.030912      0.032837
     -1.06044      1.88250      4.90542        -0.004414      0.007690      0.002733
     -0.80701      3.52464      6.96344         0.004172      0.049585      0.007312
     -0.73802     -1.33603      7.77687         0.026381     -0.021236     -0.003915
     -0.53711     -1.05477     11.91427        -0.011750      0.005191     -0.006842
     -4.39296      1.91415      9.51678        -0.088542     -0.065696      0.014510
      0.73019     -3.49149      7.69328         0.004043      0.045559     -0.019658
      0.83111      5.57550      6.67893        -0.024355     -0.029829      0.008854
      0.77147      1.11827      3.08620         0.001800     -0.006964     -0.004400
      0.86485     -1.86795      9.83662         0.006329      0.003541      0.037320
      0.86538      1.43343      6.70298         0.051304     -0.014368      0.009697
      1.47601     -4.92146      9.80636        -0.000633      0.000596     -0.025203
      1.92478     -1.13869      7.54443         0.043540      0.022960     -0.035950
      1.94029     -0.50250      4.85794         0.006085      0.010909      0.049130
     -2.08817      1.05751     12.22712        -0.006838     -0.001252     -0.009127
     -5.86055     -1.31758      7.24285        -0.002524     -0.015396      0.005783
     -1.76404      5.96139      7.17925        -0.008193      0.003005     -0.002451
      3.38463      1.20570      3.37797         0.007880      0.000561     -0.004473
      3.68455      0.90828      6.61128        -0.016943     -0.016101      0.005312
      4.55023      3.39130      6.99867         0.002108      0.008780     -0.009593
     -4.61489     -1.83281      8.15625        -0.015854     -0.032487     -0.043963
     -1.87583     -0.25782      8.20473        -0.050674      0.019168     -0.007317
     -1.87575     -0.31269     11.37382         0.052348      0.018425     -0.030306
     -0.67771      5.03913      6.39401         0.011534     -0.007429      0.006714
     -0.62123      1.96317      6.48198        -0.021768     -0.024811     -0.035247
     -0.58119      1.96669      3.35368        -0.011149     -0.013717     -0.030416
      0.72955     -1.93388      8.22684        -0.048516     -0.032969      0.003103
      0.75056     -1.94162     11.44456         0.016779      0.001077      0.009145
      0.88265     -4.99439      8.30360         0.014918     -0.032832      0.037745
      2.08599      0.24564      3.40333        -0.023174      0.007993      0.006957
      4.92608      1.87813      6.46674         0.020603      0.009858      0.026522
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.25564528 eV

  ML energy  without entropy=     -319.25564528  ML energy(sigma->0) =     -319.25564528

      MLFF:  cpu time      0.0101: real time      0.0215
     LOOP+:  cpu time      0.0101: real time      0.0215

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.11120355


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




--------------------------------------- Ionic step      218  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.37631   -14.06113   -13.90245     1.07403    -1.10188    -0.38491
  in kB     -28.62796   -28.00033   -27.68434     2.13874    -2.19420    -0.76648
  external pressure =      -28.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283946.11 kB
  total pressure  = 283918.01 kB
  Total+kin. 36135.028  365548.240  450070.756  -56014.284  380492.353  -72236.153
  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)
 -----------------------------------------------------------------------------------
      2.11407      0.23738      6.51630         0.001271     -0.013455     -0.045523
     -3.57694      2.70713      9.60509         0.064245      0.124232      0.040590
      1.24308     -2.37826      4.79751        -0.041776     -0.114084      0.007454
      0.31562     -2.03637      5.25955         0.002661     -0.003508     -0.034777
      1.36477     -2.38434      3.71617         0.014511     -0.006880      0.011943
      2.05573     -2.70330      5.44423        -0.039083      0.004704     -0.008923
     -5.03257     -1.73856      9.72543        -0.005166     -0.009038     -0.011879
     -4.23049     -3.37698      7.80792        -0.003926      0.021939      0.004200
     -3.33802     -0.87850      7.86712         0.058187      0.055566      0.014277
     -1.76073      0.10893      9.79869        -0.007870      0.012742      0.006484
     -1.74849      1.33695      2.42788         0.007685      0.004727      0.015225
     -1.72757      1.12809      7.36599        -0.019652     -0.029673      0.033986
     -1.06044      1.88249      4.90542        -0.004538      0.007579      0.002644
     -0.80711      3.52463      6.96346         0.003111      0.049412      0.007358
     -0.73805     -1.33604      7.77688         0.026135     -0.021715     -0.004080
     -0.53710     -1.05476     11.91426        -0.011511      0.005295     -0.006852
     -4.39108      1.91588      9.51693        -0.067214     -0.051395      0.016163
      0.73026     -3.49144      7.69305         0.004651      0.045923     -0.022261
      0.83112      5.57549      6.67892        -0.024193     -0.030060      0.008685
      0.77147      1.11844      3.08576         0.001770     -0.005172     -0.009367
      0.86484     -1.86796      9.83663         0.006170      0.003392      0.037380
      0.86535      1.43358      6.70334         0.051007     -0.012928      0.013835
      1.47604     -4.92141      9.80634        -0.000264      0.001190     -0.025456
      1.92478     -1.13867      7.54441         0.043559      0.022754     -0.036668
      1.94092     -0.49999      4.85817         0.014390      0.040165      0.051319
     -2.08815      1.05760     12.22698        -0.006516     -0.000244     -0.010670
     -5.86054     -1.31755      7.24286        -0.002411     -0.015020      0.005955
     -1.76412      5.96131      7.17950        -0.009062      0.002320     -0.000117
      3.38478      1.20599      3.37729         0.009472      0.004339     -0.013087
      3.68465      0.90834      6.61162        -0.015860     -0.015421      0.009445
      4.55027      3.39133      6.99869         0.002568      0.009163     -0.009499
     -4.61489     -1.83283      8.15628        -0.015926     -0.032748     -0.043631
     -1.87581     -0.25780      8.20473        -0.050307      0.019036     -0.007385
     -1.87576     -0.31272     11.37385         0.052378      0.017975     -0.029952
     -0.67779      5.03921      6.39412         0.010579     -0.006494      0.007958
     -0.62112      1.96314      6.48196        -0.020464     -0.025271     -0.035547
     -0.58106      1.96663      3.35366        -0.009636     -0.014416     -0.030661
      0.72961     -1.93379      8.22685        -0.047675     -0.032027      0.003165
      0.75057     -1.94162     11.44457         0.016973      0.001015      0.009266
      0.88260     -4.99440      8.30360         0.014283     -0.033065      0.037754
      2.08601      0.24580      3.40397        -0.022769      0.009758      0.014424
      4.92605      1.87810      6.46677         0.020215      0.009389      0.026826
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.25648855 eV

  ML energy  without entropy=     -319.25648855  ML energy(sigma->0) =     -319.25648855

      MLFF:  cpu time      0.0112: real time      0.0123
     LOOP+:  cpu time      0.0112: real time      0.0123

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.14563183
    curvature along the dimer direction:  -12.3750
    trial alpha (deg):    3.2182


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




--------------------------------------- Ionic step      219  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.41718   -14.09661   -13.90289     1.03411    -1.10602    -0.39024
  in kB     -28.70934   -28.07099   -27.68522     2.05926    -2.20246    -0.77709
  external pressure =      -28.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 282886.56 kB
  total pressure  = 282858.40 kB
  Total+kin. 34678.987  368943.832  444952.389  -54061.754  380386.994  -67843.391
  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)
 -----------------------------------------------------------------------------------
      2.11408      0.23737      6.51628         0.001142     -0.013581     -0.045762
     -3.57681      2.70753      9.60505         0.013491      0.073462      0.035876
      1.24302     -2.37819      4.79758        -0.041287     -0.115415      0.006971
      0.31558     -2.03629      5.25960         0.002470     -0.003265     -0.034587
      1.36474     -2.38435      3.71626         0.014492     -0.006188      0.011221
      2.05571     -2.70328      5.44424        -0.039516      0.004986     -0.008697
     -5.03257     -1.73855      9.72543        -0.005166     -0.009244     -0.011881
     -4.23049     -3.37699      7.80792        -0.003929      0.021879      0.004207
     -3.33801     -0.87853      7.86711         0.058384      0.055659      0.014253
     -1.76071      0.10891      9.79869        -0.007731      0.012749      0.006527
     -1.74849      1.33695      2.42788         0.007694      0.004736      0.015203
     -1.72756      1.12807      7.36599        -0.019661     -0.029468      0.034020
     -1.06045      1.88249      4.90542        -0.004615      0.007614      0.002727
     -0.80710      3.52463      6.96345         0.002871      0.049280      0.007643
     -0.73805     -1.33606      7.77687         0.026132     -0.021771     -0.004144
     -0.53709     -1.05476     11.91427        -0.011526      0.005332     -0.006820
     -4.39116      1.91560      9.51692        -0.016696     -0.001204      0.021597
      0.73025     -3.49145      7.69306         0.004742      0.046031     -0.022520
      0.83112      5.57548      6.67892        -0.024111     -0.030054      0.008707
      0.77146      1.11843      3.08578         0.001710     -0.005107     -0.009384
      0.86484     -1.86796      9.83662         0.006173      0.003429      0.037333
      0.86535      1.43356      6.70333         0.051059     -0.012952      0.013824
      1.47604     -4.92141      9.80634        -0.000286      0.001143     -0.025520
      1.92478     -1.13869      7.54439         0.043574      0.022770     -0.036578
      1.94094     -0.50007      4.85815         0.014775      0.041662      0.051357
     -2.08815      1.05760     12.22699        -0.006519     -0.000153     -0.010763
     -5.86054     -1.31755      7.24286        -0.002472     -0.015119      0.005889
     -1.76411      5.96132      7.17947        -0.009288      0.002292      0.000090
      3.38477      1.20600      3.37728         0.009529      0.004340     -0.013029
      3.68465      0.90834      6.61162        -0.015806     -0.015410      0.009412
      4.55027      3.39133      6.99868         0.002572      0.009147     -0.009516
     -4.61489     -1.83283      8.15628        -0.015895     -0.032696     -0.043658
     -1.87580     -0.25782      8.20473        -0.050450      0.018926     -0.007362
     -1.87575     -0.31273     11.37385         0.052316      0.017835     -0.030049
     -0.67779      5.03921      6.39411         0.010797     -0.006428      0.007637
     -0.62112      1.96314      6.48196        -0.020281     -0.025437     -0.035815
     -0.58106      1.96663      3.35366        -0.009694     -0.014401     -0.030726
      0.72961     -1.93380      8.22684        -0.047636     -0.031950      0.003307
      0.75057     -1.94162     11.44457         0.017059      0.000990      0.009299
      0.88260     -4.99440      8.30360         0.014278     -0.033159      0.037834
      2.08602      0.24579      3.40395        -0.022934      0.009288      0.014956
      4.92604      1.87810      6.46677         0.020239      0.009454      0.026924
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.25653027 eV

  ML energy  without entropy=     -319.25653027  ML energy(sigma->0) =     -319.25653027

      MLFF:  cpu time      0.0113: real time      0.0121
     LOOP+:  cpu time      0.0113: real time      0.0121

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.12277526
    alpha smaller than MINROT, no rotation 


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




--------------------------------------- Ionic step      220  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.39416   -14.07160   -13.84958     1.04960    -1.06257    -0.28067
  in kB     -28.66349   -28.02118   -27.57906     2.09010    -2.11593    -0.55891
  external pressure =      -28.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283946.11 kB
  total pressure  = 283918.02 kB
  Total+kin. 36134.992  365548.219  450070.862  -56014.333  380492.432  -72235.946
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11448      0.23699      6.51590        -0.008383     -0.008687     -0.010040
     -3.57869      2.70455      9.60566         0.031762      0.055782      0.030476
      1.24618     -2.36962      4.79822        -0.016547     -0.011124      0.006449
      0.31553     -2.03582      5.25856        -0.008136      0.001874     -0.026693
      1.36532     -2.38467      3.71741         0.018362     -0.004037     -0.007102
      2.05441     -2.70241      5.44476        -0.011930      0.001990      0.010489
     -5.03257     -1.73903      9.72492         0.002013     -0.011026     -0.010064
     -4.23044     -3.37699      7.80792         0.004649      0.003654     -0.005855
     -3.33737     -0.87827      7.86726         0.017511      0.028645      0.007073
     -1.76080      0.10916      9.79862        -0.004072      0.011858     -0.002075
     -1.74848      1.33691      2.42788         0.006684      0.004197      0.012718
     -1.72761      1.12741      7.36606        -0.007565     -0.008105      0.012591
     -1.06037      1.88267      4.90506        -0.006372      0.005948     -0.003665
     -0.80677      3.52477      6.96371         0.003321      0.022588      0.000936
     -0.73792     -1.33603      7.77694         0.014895     -0.014532     -0.000638
     -0.53708     -1.05456     11.91391         0.003417     -0.000942      0.000740
     -4.39473      1.91492      9.51799        -0.067238     -0.045680      0.017275
      0.73026     -3.49096      7.69284         0.005376      0.000391     -0.008186
      0.83150      5.57525      6.67901        -0.012432     -0.020862      0.004283
      0.77148      1.11777      3.08594        -0.015790      0.005846     -0.001536
      0.86529     -1.86794      9.83694         0.003947      0.003504      0.030577
      0.86602      1.43329      6.70301         0.018182     -0.004110      0.000863
      1.47598     -4.92136      9.80634         0.002516      0.000393     -0.012755
      1.92544     -1.13866      7.54405         0.013994      0.002149     -0.017088
      1.94059     -0.50242      4.85858         0.001784      0.001489      0.023903
     -2.08824      1.05729     12.22685        -0.009678      0.006815     -0.000299
     -5.86044     -1.31786      7.24303        -0.001774     -0.011281      0.002545
     -1.76419      5.96139      7.17918         0.000398      0.001948      0.000826
      3.38445      1.20564      3.37779         0.010516      0.002868     -0.000373
      3.68435      0.90809      6.61134         0.012413      0.002633      0.002452
      4.55030      3.39148      6.99846         0.001045      0.003473     -0.003943
     -4.61450     -1.83337      8.15544        -0.013106     -0.001130     -0.015562
     -1.87625     -0.25781      8.20473        -0.016663      0.013892      0.001746
     -1.87491     -0.31256     11.37329         0.013579      0.014530     -0.020924
     -0.67724      5.03893      6.39384        -0.001208      0.006080      0.003627
     -0.62153      1.96268      6.48132         0.005081     -0.016549     -0.004513
     -0.58113      1.96674      3.35323        -0.002900     -0.021936     -0.023330
      0.72923     -1.93414      8.22696        -0.010486     -0.001105     -0.005625
      0.75060     -1.94148     11.44495         0.019264      0.001586     -0.005051
      0.88273     -4.99481      8.30401         0.009011     -0.009957      0.006838
      2.08566      0.24562      3.40383        -0.004250     -0.007271     -0.010818
      4.92621      1.87835      6.46701        -0.001190     -0.005800      0.019728
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.25626218 eV

  ML energy  without entropy=     -319.25626218  ML energy(sigma->0) =     -319.25626218

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.08310279


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




--------------------------------------- Ionic step      221  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.42499   -14.10086   -13.82340     1.00850    -1.05084    -0.20575
  in kB     -28.72489   -28.07944   -27.52693     2.00826    -2.09256    -0.40971
  external pressure =      -28.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283946.11 kB
  total pressure  = 283918.00 kB
  Total+kin. 36134.931  365548.161  450070.914  -56014.415  380492.455  -72235.797
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11479      0.23666      6.51511        -0.015865     -0.005440      0.011425
     -3.57949      2.70486      9.60654         0.015818      0.039057      0.027187
      1.24622     -2.36916      4.79844        -0.027463     -0.007259      0.002716
      0.31543     -2.03547      5.25772        -0.017808      0.006575     -0.020414
      1.36574     -2.38503      3.71813         0.020918     -0.003332     -0.023093
      2.05325     -2.70210      5.44517         0.007101     -0.004381      0.025828
     -5.03256     -1.73936      9.72455         0.007731     -0.011968     -0.008414
     -4.23042     -3.37697      7.80792         0.011153     -0.010332     -0.013790
     -3.33692     -0.87796      7.86743        -0.014713      0.008760      0.002050
     -1.76093      0.10946      9.79857        -0.001593      0.012150     -0.008709
     -1.74845      1.33691      2.42790         0.006104      0.004181      0.010839
     -1.72775      1.12700      7.36620         0.000857      0.009650     -0.003166
     -1.06032      1.88280      4.90478        -0.007895      0.004596     -0.008659
     -0.80658      3.52488      6.96393         0.002645      0.001666     -0.004013
     -0.73783     -1.33603      7.77699         0.005979     -0.009332      0.001903
     -0.53706     -1.05439     11.91364         0.015245     -0.005736      0.006652
     -4.39610      1.91551      9.51893        -0.050652     -0.030138      0.019422
      0.73032     -3.49056      7.69250         0.006401     -0.034589      0.000671
      0.83181      5.57505      6.67908        -0.003203     -0.013919      0.000729
      0.77148      1.11738      3.08574        -0.029470      0.015808      0.000686
      0.86563     -1.86793      9.83719         0.002093      0.003473      0.025334
      0.86651      1.43318      6.70304        -0.007481      0.003815     -0.006007
      1.47595     -4.92128      9.80632         0.004973      0.000243     -0.003059
      1.92595     -1.13863      7.54375        -0.008850     -0.013940     -0.002502
      1.94082     -0.50236      4.85908        -0.001581     -0.005902      0.004131
     -2.08829      1.05712     12.22663        -0.011884      0.013076      0.006562
     -5.86035     -1.31807      7.24317        -0.001189     -0.008081      0.000031
     -1.76432      5.96139      7.17912         0.007055      0.001134      0.003387
      3.38431      1.20560      3.37766         0.012561      0.004655      0.002820
      3.68420      0.90794      6.61139         0.035209      0.017181      0.000241
      4.55035      3.39163      6.99829         0.000217     -0.000657      0.000446
     -4.61419     -1.83381      8.15481        -0.010997      0.023320      0.006505
     -1.87658     -0.25780      8.20472         0.009887      0.009837      0.008849
     -1.87425     -0.31246     11.37288        -0.016551      0.011564     -0.013633
     -0.67689      5.03877      6.39371        -0.011089      0.016552      0.001222
     -0.62177      1.96230      6.48081         0.025894     -0.010138      0.019391
     -0.58108      1.96679      3.35289         0.003512     -0.028327     -0.017824
      0.72899     -1.93434      8.22706         0.018947      0.023591     -0.012320
      0.75063     -1.94138     11.44525         0.021195      0.001985     -0.016078
      0.88280     -4.99513      8.30434         0.004424      0.007672     -0.017169
      2.08540      0.24560      3.40421         0.010475     -0.019117     -0.024620
      4.92631      1.87852      6.46722        -0.018110     -0.017954      0.014443
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.25640200 eV

  ML energy  without entropy=     -319.25640200  ML energy(sigma->0) =     -319.25640200

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

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.06205772


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




--------------------------------------- Ionic step      222  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.44721   -14.12871   -13.84210     0.98017    -1.07434    -0.21340
  in kB     -28.76914   -28.13491   -27.56418     1.95185    -2.13937    -0.42495
  external pressure =      -28.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283946.11 kB
  total pressure  = 283917.96 kB
  Total+kin. 36134.886  365548.105  450070.877  -56014.471  380492.408  -72235.812
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11478      0.23664      6.51450        -0.015811     -0.006012      0.003603
      0.39578     -4.17605      4.70584         0.028050      0.085818      0.032949
      1.24317     -2.37721      4.79799        -0.067130     -0.105727     -0.000901
      0.31539     -2.03557      5.25762        -0.019442      0.007459     -0.020333
      1.36575     -2.38516      3.71781         0.020413     -0.005141     -0.024909
      2.05307     -2.70258      5.44516         0.004723     -0.009525      0.026215
     -5.03255     -1.73931      9.72458         0.007908     -0.011202     -0.008119
     -4.23044     -3.37692      7.80792         0.010926     -0.009954     -0.013940
     -3.33699     -0.87780      7.86751        -0.015333      0.010179      0.002841
     -1.76102      0.10960      9.79858        -0.002209      0.013418     -0.008650
     -1.74843      1.33695      2.42791         0.006362      0.004697      0.010931
     -1.72787      1.12713      7.36631        -0.000413      0.010879     -0.002004
     -1.06033      1.88279      4.90478        -0.008024      0.004485     -0.008751
     -0.80669      3.52487      6.96395         0.001587      0.001508     -0.003967
     -0.73786     -1.33605      7.77700         0.005736     -0.009821      0.001733
     -0.53705     -1.05438     11.91363         0.015488     -0.005633      0.006642
     -4.39423      1.91724      9.51907        -0.029502     -0.015887      0.021079
      0.73038     -3.49051      7.69227         0.006991     -0.034179     -0.001939
      0.83182      5.57503      6.67907        -0.003034     -0.014152      0.000559
      0.77148      1.11755      3.08531        -0.029455      0.017574     -0.004281
      0.86562     -1.86794      9.83720         0.001934      0.003324      0.025392
      0.86648      1.43332      6.70340        -0.007832      0.005282     -0.001864
      1.47599     -4.92123      9.80631         0.005348      0.000841     -0.003323
      1.92595     -1.13861      7.54373        -0.008854     -0.014186     -0.003175
      1.94144     -0.49985      4.85931         0.006712      0.023342      0.005960
     -2.08827      1.05722     12.22650        -0.011564      0.014092      0.005017
     -5.86034     -1.31804      7.24318        -0.001076     -0.007706      0.000203
     -1.76440      5.96132      7.17937         0.006200      0.000410      0.005653
      3.38446      1.20588      3.37698         0.014161      0.008443     -0.005808
      3.68429      0.90800      6.61172         0.036301      0.017875      0.004401
      4.55038      3.39166      6.99830         0.000677     -0.000275      0.000541
     -4.61420     -1.83382      8.15484        -0.011077      0.023071      0.006842
     -1.87656     -0.25778      8.20472         0.010254      0.009711      0.008773
     -1.87425     -0.31249     11.37290        -0.016528      0.011116     -0.013295
     -0.67697      5.03886      6.39382        -0.012047      0.017474      0.002479
     -0.62166      1.96227      6.48079         0.027252     -0.010621      0.019105
     -0.58096      1.96674      3.35286         0.005036     -0.029034     -0.018071
      0.72906     -1.93425      8.22707         0.019810      0.024544     -0.012272
      0.75065     -1.94138     11.44526         0.021391      0.001925     -0.015955
      0.88275     -4.99514      8.30434         0.003774      0.007385     -0.017145
      2.08541      0.24576      3.40485         0.010820     -0.017353     -0.016978
      4.92628      1.87849      6.46725        -0.018524     -0.018444      0.014759
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.25715203 eV

  ML energy  without entropy=     -319.25715203  ML energy(sigma->0) =     -319.25715203

      MLFF:  cpu time      0.0097: real time      0.0167
     LOOP+:  cpu time      0.0097: real time      0.0166

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.12524128
    curvature along the dimer direction:  -12.4108
    trial alpha (deg):    3.2176


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




--------------------------------------- Ionic step      223  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.48806   -14.16440   -13.84349     0.94013    -1.07897    -0.21910
  in kB     -28.85048   -28.20598   -27.56693     1.87210    -2.14859    -0.43631
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 282853.00 kB
  total pressure  = 282824.80 kB
  Total+kin. 34090.302  369738.220  444645.864  -53305.774  380815.035  -66940.632
  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)
 -----------------------------------------------------------------------------------
      2.11478      0.23663      6.51449        -0.016035     -0.006327      0.003023
      0.39592     -4.17567      4.70580        -0.023150      0.034847      0.028281
      1.24310     -2.37714      4.79807        -0.065763     -0.107302     -0.001938
      0.31534     -2.03548      5.25767        -0.019908      0.007722     -0.020019
      1.36573     -2.38517      3.71790         0.020268     -0.004485     -0.024994
      2.05306     -2.70255      5.44518         0.003839     -0.009148      0.026141
     -5.03255     -1.73930      9.72457         0.007917     -0.011422     -0.008131
     -4.23044     -3.37693      7.80791         0.010919     -0.009983     -0.013932
     -3.33698     -0.87782      7.86750        -0.015134      0.010268      0.002811
     -1.76100      0.10958      9.79858        -0.002062      0.013429     -0.008654
     -1.74843      1.33695      2.42790         0.006351      0.004700      0.010901
     -1.72786      1.12711      7.36630        -0.000382      0.011128     -0.002005
     -1.06033      1.88279      4.90478        -0.008083      0.004513     -0.008636
     -0.80668      3.52487      6.96394         0.001364      0.001272     -0.003680
     -0.73785     -1.33606      7.77699         0.005729     -0.009846      0.001674
     -0.53704     -1.05438     11.91363         0.015458     -0.005585      0.006671
     -4.39432      1.91695      9.51907         0.021446      0.034596      0.026522
      0.73037     -3.49052      7.69228         0.007104     -0.034192     -0.002179
      0.83182      5.57503      6.67907        -0.002932     -0.014152      0.000577
      0.77148      1.11754      3.08532        -0.029676      0.017756     -0.004321
      0.86562     -1.86794      9.83720         0.001939      0.003366      0.025346
      0.86648      1.43331      6.70339        -0.007606      0.005186     -0.001839
      1.47598     -4.92123      9.80630         0.005315      0.000782     -0.003323
      1.92595     -1.13863      7.54371        -0.008723     -0.014042     -0.003176
      1.94146     -0.49993      4.85927         0.007100      0.024899      0.006784
     -2.08827      1.05721     12.22651        -0.011546      0.014165      0.004909
     -5.86034     -1.31804      7.24318        -0.001139     -0.007802      0.000132
     -1.76439      5.96132      7.17934         0.005923      0.000519      0.005981
      3.38445      1.20589      3.37697         0.014180      0.008424     -0.005737
      3.68429      0.90800      6.61172         0.036334      0.017857      0.004389
      4.55038      3.39166      6.99830         0.000678     -0.000311      0.000521
     -4.61420     -1.83382      8.15483        -0.011034      0.023089      0.006823
     -1.87656     -0.25780      8.20472         0.010111      0.009567      0.008822
     -1.87425     -0.31250     11.37290        -0.016595      0.010965     -0.013349
     -0.67697      5.03885      6.39382        -0.011830      0.017600      0.002135
     -0.62166      1.96227      6.48079         0.027212     -0.010684      0.018806
     -0.58096      1.96673      3.35286         0.005028     -0.029048     -0.018141
      0.72906     -1.93426      8.22707         0.019721      0.024534     -0.012036
      0.75065     -1.94138     11.44526         0.021475      0.001898     -0.015937
      0.88275     -4.99515      8.30434         0.003743      0.007411     -0.017122
      2.08542      0.24575      3.40484         0.010829     -0.017858     -0.016913
      4.92628      1.87848      6.46725        -0.018386     -0.018308      0.014816
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.25716374 eV

  ML energy  without entropy=     -319.25716374  ML energy(sigma->0) =     -319.25716374

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.12586562
    alpha smaller than MINROT, no rotation 


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




--------------------------------------- Ionic step      224  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.50988   -14.24796   -13.82042     0.90009    -1.04226    -0.19118
  in kB     -28.89393   -28.37237   -27.52099     1.79238    -2.07548    -0.38071
  external pressure =      -28.26 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283946.11 kB
  total pressure  = 283917.85 kB
  Total+kin. 36134.762  365547.868  450070.920  -56014.630  380492.472  -72235.768
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11488      0.23622      6.51445        -0.005530      0.006740      0.028712
      0.39440     -4.17820      4.70666        -0.125317     -0.099283      0.010094
      1.24595     -2.36843      4.79873        -0.012699     -0.012723     -0.008898
      0.31504     -2.03497      5.25647        -0.034496      0.014242     -0.010168
      1.36655     -2.38547      3.71857         0.020324     -0.002934     -0.024650
      2.05208     -2.70180      5.44603         0.011874     -0.004475      0.031531
     -5.03243     -1.73991      9.72400         0.010009     -0.008946      0.006461
     -4.23022     -3.37710      7.80770         0.012998     -0.011482     -0.018088
     -3.33665     -0.87749      7.86764        -0.034788     -0.004813     -0.002018
     -1.76109      0.10996      9.79838         0.001862      0.013621     -0.009786
     -1.74832      1.33697      2.42808        -0.009467     -0.003042     -0.002826
     -1.72787      1.12668      7.36629         0.010532      0.023024     -0.015610
     -1.06039      1.88302      4.90434        -0.004144      0.001686     -0.000638
     -0.80633      3.52502      6.96410         0.001875     -0.017525     -0.009105
     -0.73764     -1.33618      7.77708        -0.006999      0.001696      0.005976
     -0.53680     -1.05430     11.91343         0.011218     -0.000126      0.005778
     -4.39850      1.91563      9.52026         0.089113      0.105883      0.034928
      0.73047     -3.49065      7.69214         0.006416     -0.030848      0.007849
      0.83210      5.57461      6.67916         0.010766      0.000473     -0.004479
      0.77103      1.11720      3.08555        -0.000906     -0.003729      0.001782
      0.86605     -1.86786      9.83787         0.002029      0.005196     -0.020599
      0.86694      1.43311      6.70295        -0.014220      0.002730     -0.008084
      1.47600     -4.92119      9.80626         0.003809     -0.001343      0.011447
      1.92638     -1.13882      7.54338        -0.017174     -0.019029      0.005314
      1.94102     -0.50249      4.85969        -0.004127     -0.007523     -0.023702
     -2.08854      1.05714     12.22651        -0.004557      0.005311     -0.000426
     -5.86028     -1.31843      7.24332         0.001993      0.001634     -0.002396
     -1.76434      5.96141      7.17910         0.008668     -0.002782      0.000155
      3.38435      1.20560      3.37758        -0.000782     -0.003672      0.004811
      3.68457      0.90804      6.61143         0.010363      0.000632      0.002017
      4.55040      3.39178      6.99811         0.000261     -0.005055      0.004277
     -4.61403     -1.83392      8.15421         0.000078      0.020595      0.020611
     -1.87679     -0.25763      8.20486         0.028693     -0.001174      0.003662
     -1.87378     -0.31217     11.37220        -0.032899     -0.000945      0.009808
     -0.67666      5.03886      6.39358        -0.013619      0.008705     -0.009566
     -0.62163      1.96172      6.48055         0.022167      0.012412      0.020808
     -0.58098      1.96639      3.35222         0.000152     -0.004621      0.004603
      0.72902     -1.93419      8.22698         0.033520      0.015298      0.003059
      0.75100     -1.94123     11.44533         0.010517     -0.005494     -0.008715
      0.88294     -4.99537      8.30443        -0.000505      0.019298     -0.019154
      2.08527      0.24527      3.40422         0.013356     -0.004454     -0.021217
      4.92614      1.87843      6.46767        -0.000364     -0.003157     -0.003560
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.25649352 eV

  ML energy  without entropy=     -319.25649352  ML energy(sigma->0) =     -319.25649352

      MLFF:  cpu time      0.0117: real time      0.0121
     LOOP+:  cpu time      0.0117: real time      0.0121

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.16019776


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




--------------------------------------- Ionic step      225  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.48164   -14.19899   -13.82143     0.93618    -1.04514    -0.19607
  in kB     -28.83770   -28.27485   -27.52301     1.86425    -2.08123    -0.39043
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283946.11 kB
  total pressure  = 283917.90 kB
  Total+kin. 36134.818  365547.965  450070.918  -56014.559  380492.466  -72235.777
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11485      0.23636      6.51467        -0.008978      0.002668      0.022926
      0.39463     -4.17848      4.70620        -0.078345     -0.053271      0.015773
      1.24604     -2.36867      4.79863        -0.017636     -0.010902     -0.005019
      0.31517     -2.03513      5.25688        -0.028926      0.011682     -0.013582
      1.36628     -2.38533      3.71842         0.020523     -0.003067     -0.024141
      2.05247     -2.70190      5.44574         0.010289     -0.004443      0.029631
     -5.03247     -1.73973      9.72418         0.009249     -0.009956      0.001499
     -4.23028     -3.37706      7.80777         0.012382     -0.011098     -0.016653
     -3.33674     -0.87765      7.86757        -0.028082     -0.000280     -0.000659
     -1.76104      0.10979      9.79844         0.000708      0.013129     -0.009424
     -1.74836      1.33695      2.42802        -0.004263     -0.000628      0.001739
     -1.72783      1.12678      7.36626         0.007303      0.018558     -0.011456
     -1.06037      1.88294      4.90449        -0.005397      0.002658     -0.003315
     -0.80641      3.52497      6.96404         0.002135     -0.011131     -0.007409
     -0.73771     -1.33613      7.77705        -0.002669     -0.001982      0.004619
     -0.53688     -1.05433     11.91350         0.012562     -0.001998      0.006070
     -4.39770      1.91559      9.51982         0.042597      0.060652      0.029772
      0.73042     -3.49062      7.69226         0.006411     -0.032096      0.005456
      0.83200      5.57475      6.67913         0.006110     -0.004327     -0.002740
      0.77118      1.11726      3.08562        -0.010444      0.002794      0.001417
      0.86591     -1.86788      9.83764         0.002050      0.004620     -0.005274
      0.86680      1.43313      6.70298        -0.011971      0.003093     -0.007390
      1.47598     -4.92122      9.80628         0.004196     -0.000814      0.006611
      1.92623     -1.13876      7.54350        -0.014396     -0.017331      0.002706
      1.94095     -0.50244      4.85948        -0.003274     -0.006973     -0.014400
     -2.08846      1.05713     12.22655        -0.007003      0.007903      0.001908
     -5.86030     -1.31831      7.24327         0.000931     -0.001610     -0.001587
     -1.76433      5.96140      7.17911         0.008130     -0.001474      0.001234
      3.38433      1.20560      3.37760         0.003669     -0.000894      0.004146
      3.68445      0.90801      6.61141         0.018659      0.006160      0.001425
      4.55038      3.39173      6.99817         0.000246     -0.003586      0.002999
     -4.61408     -1.83388      8.15441        -0.003620      0.021505      0.015901
     -1.87672     -0.25769      8.20481         0.022416      0.002497      0.005390
     -1.87394     -0.31227     11.37243        -0.027449      0.003226      0.001979
     -0.67673      5.03883      6.39363        -0.012775      0.011324     -0.005968
     -0.62167      1.96192      6.48064         0.023409      0.004895      0.020338
     -0.58101      1.96652      3.35244         0.001273     -0.012540     -0.002886
      0.72901     -1.93424      8.22701         0.028655      0.018067     -0.002062
      0.75088     -1.94128     11.44530         0.014084     -0.002997     -0.011178
      0.88289     -4.99529      8.30440         0.001140      0.015420     -0.018491
      2.08531      0.24538      3.40422         0.012393     -0.009348     -0.022350
      4.92620      1.87846      6.46752        -0.006292     -0.008102      0.002442
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.25653132 eV

  ML energy  without entropy=     -319.25653132  ML energy(sigma->0) =     -319.25653132

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

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.09604407


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




--------------------------------------- Ionic step      226  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.50362   -14.22700   -13.83997     0.90772    -1.06842    -0.20366
  in kB     -28.88148   -28.33063   -27.55992     1.80757    -2.12758    -0.40555
  external pressure =      -28.26 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283946.11 kB
  total pressure  = 283917.85 kB
  Total+kin. 36134.774  365547.910  450070.881  -56014.615  380492.420  -72235.792
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11484      0.23634      6.51405        -0.008923      0.002126      0.015178
      0.39534     -4.17549      4.70676        -0.065976     -0.006705      0.021441
      1.24299     -2.37672      4.79819        -0.057443     -0.109454     -0.008574
      0.31513     -2.03524      5.25678        -0.030558      0.012696     -0.013473
      1.36629     -2.38545      3.71811         0.020021     -0.004915     -0.026072
      2.05229     -2.70238      5.44573         0.008009     -0.009569      0.030079
     -5.03246     -1.73967      9.72422         0.009425     -0.009192      0.001792
     -4.23031     -3.37702      7.80777         0.012157     -0.010719     -0.016805
     -3.33681     -0.87749      7.86765        -0.028702      0.001135      0.000130
     -1.76113      0.10994      9.79845         0.000088      0.014398     -0.009361
     -1.74834      1.33700      2.42803        -0.004003     -0.000111      0.001832
     -1.72795      1.12692      7.36637         0.006031      0.019782     -0.010293
     -1.06037      1.88294      4.90448        -0.005526      0.002547     -0.003408
     -0.80652      3.52496      6.96406         0.001077     -0.011284     -0.007361
     -0.73773     -1.33615      7.77706        -0.002910     -0.002477      0.004445
     -0.53687     -1.05432     11.91350         0.012806     -0.001896      0.006061
     -4.39582      1.91732      9.51996         0.063641      0.075088      0.031481
      0.73048     -3.49057      7.69203         0.007000     -0.031686      0.002847
      0.83201      5.57474      6.67912         0.006281     -0.004561     -0.002909
      0.77118      1.11743      3.08518        -0.010425      0.004559     -0.003554
      0.86589     -1.86789      9.83765         0.001891      0.004471     -0.005218
      0.86677      1.43328      6.70335        -0.012330      0.004568     -0.003241
      1.47602     -4.92117      9.80626         0.004573     -0.000215      0.006341
      1.92623     -1.13874      7.54348        -0.014405     -0.017591      0.002038
      1.94158     -0.49993      4.85971         0.005037      0.022283     -0.012730
     -2.08844      1.05723     12.22642        -0.006684      0.008923      0.000368
     -5.86029     -1.31828      7.24329         0.001043     -0.001236     -0.001414
     -1.76442      5.96133      7.17936         0.007274     -0.002191      0.003503
      3.38448      1.20589      3.37693         0.005278      0.002904     -0.004483
      3.68454      0.90806      6.61175         0.019755      0.006855      0.005591
      4.55042      3.39176      6.99818         0.000707     -0.003204      0.003094
     -4.61409     -1.83390      8.15444        -0.003702      0.021255      0.016238
     -1.87670     -0.25767      8.20481         0.022782      0.002376      0.005314
     -1.87394     -0.31230     11.37246        -0.027429      0.002780      0.002309
     -0.67682      5.03891      6.39374        -0.013734      0.012245     -0.004706
     -0.62157      1.96189      6.48061         0.024772      0.004405      0.020054
     -0.58089      1.96647      3.35242         0.002786     -0.013245     -0.003128
      0.72908     -1.93416      8.22702         0.029519      0.019030     -0.002015
      0.75089     -1.94129     11.44531         0.014280     -0.003056     -0.011054
      0.88284     -4.99530      8.30440         0.000489      0.015124     -0.018471
      2.08533      0.24554      3.40486         0.012732     -0.007653     -0.014626
      4.92617      1.87843      6.46755        -0.006701     -0.008587      0.002760
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.25724142 eV

  ML energy  without entropy=     -319.25724142  ML energy(sigma->0) =     -319.25724142

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

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.12390932
    curvature along the dimer direction:  -12.4177
    trial alpha (deg):    3.1853


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




--------------------------------------- Ionic step      227  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.54410   -14.26235   -13.84154     0.86823    -1.07320    -0.20943
  in kB     -28.96208   -28.40102   -27.56306     1.72894    -2.13708    -0.41705
  external pressure =      -28.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 282854.92 kB
  total pressure  = 282826.61 kB
  Total+kin. 33654.276  370201.473  444624.095  -52908.420  381045.154  -66511.189
  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)
 -----------------------------------------------------------------------------------
      2.11484      0.23633      6.51405        -0.009149      0.001767      0.014484
      0.39548     -4.17512      4.70671        -0.116519     -0.056955      0.016905
      1.24292     -2.37666      4.79827        -0.055740     -0.111130     -0.009846
      0.31508     -2.03514      5.25684        -0.031114      0.012951     -0.013120
      1.36626     -2.38546      3.71819         0.019834     -0.004254     -0.025892
      2.05229     -2.70235      5.44575         0.006957     -0.009140      0.029890
     -5.03246     -1.73967      9.72421         0.009436     -0.009412      0.001784
     -4.23030     -3.37702      7.80776         0.012145     -0.010745     -0.016796
     -3.33680     -0.87751      7.86764        -0.028498      0.001226      0.000100
     -1.76111      0.10992      9.79845         0.000239      0.014413     -0.009381
     -1.74834      1.33699      2.42803        -0.004030     -0.000111      0.001796
     -1.72794      1.12690      7.36636         0.006068      0.020041     -0.010301
     -1.06037      1.88294      4.90448        -0.005588      0.002573     -0.003272
     -0.80651      3.52496      6.96406         0.000857     -0.011545     -0.007073
     -0.73773     -1.33616      7.77705        -0.002927     -0.002483      0.004388
     -0.53687     -1.05432     11.91350         0.012771     -0.001845      0.006085
     -4.39591      1.91703      9.51996         0.113903      0.124875      0.036822
      0.73047     -3.49058      7.69204         0.007120     -0.031686      0.002609
      0.83201      5.57474      6.67912         0.006389     -0.004560     -0.002895
      0.77118      1.11741      3.08520        -0.010646      0.004739     -0.003581
      0.86589     -1.86789      9.83765         0.001897      0.004517     -0.005257
      0.86677      1.43327      6.70333        -0.012084      0.004458     -0.003211
      1.47602     -4.92117      9.80626         0.004543     -0.000275      0.006362
      1.92623     -1.13876      7.54347        -0.014250     -0.017417      0.002013
      1.94160     -0.50001      4.85966         0.005407      0.023791     -0.011539
     -2.08843      1.05722     12.22642        -0.006646      0.008976      0.000241
     -5.86029     -1.31828      7.24329         0.000980     -0.001329     -0.001487
     -1.76441      5.96134      7.17932         0.007011     -0.002114      0.003802
      3.38447      1.20590      3.37692         0.005252      0.002848     -0.004407
      3.68454      0.90806      6.61175         0.019786      0.006834      0.005583
      4.55042      3.39176      6.99818         0.000707     -0.003241      0.003075
     -4.61409     -1.83390      8.15444        -0.003657      0.021269      0.016223
     -1.87670     -0.25769      8.20481         0.022636      0.002214      0.005365
     -1.87394     -0.31230     11.37246        -0.027500      0.002633      0.002282
     -0.67682      5.03891      6.39373        -0.013534      0.012399     -0.005049
     -0.62157      1.96188      6.48061         0.024696      0.004372      0.019747
     -0.58089      1.96647      3.35242         0.002834     -0.013278     -0.003213
      0.72908     -1.93416      8.22701         0.029405      0.018966     -0.001764
      0.75089     -1.94129     11.44531         0.014363     -0.003083     -0.011040
      0.88284     -4.99530      8.30440         0.000434      0.015166     -0.018449
      2.08533      0.24553      3.40485         0.012770     -0.007975     -0.014786
      4.92617      1.87842      6.46755        -0.006556     -0.008451      0.002801
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.25717244 eV

  ML energy  without entropy=     -319.25717244  ML energy(sigma->0) =     -319.25717244

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

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.17298417
    alpha smaller than MINROT, no rotation 


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




--------------------------------------- Ionic step      228  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.50042   -14.29197   -13.82431     0.89954    -1.03192    -0.19679
  in kB     -28.87509   -28.46001   -27.52874     1.79128    -2.05490    -0.39186
  external pressure =      -28.29 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283946.11 kB
  total pressure  = 283917.82 kB
  Total+kin. 36134.780  365547.780  450070.912  -56014.632  380492.493  -72235.779
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11489      0.23594      6.51415         0.004394      0.015333      0.036256
      0.39353     -4.17798      4.70763        -0.142217     -0.116439      0.006369
      1.24572     -2.36794      4.79890         0.001917     -0.015512     -0.015134
      0.31463     -2.03458      5.25558        -0.043212      0.018394     -0.004634
      1.36718     -2.38578      3.71873         0.018802     -0.003526     -0.021197
      2.05138     -2.70162      5.44674         0.009113     -0.002915      0.030790
     -5.03229     -1.74032      9.72365         0.009815     -0.005823      0.017591
     -4.23002     -3.37725      7.80747         0.012315     -0.006818     -0.018971
     -3.33663     -0.87719      7.86778        -0.037376     -0.007589     -0.003527
     -1.76120      0.11036      9.79820         0.003452      0.014315     -0.006968
     -1.74826      1.33701      2.42821        -0.019991     -0.008727     -0.011920
     -1.72791      1.12657      7.36629         0.015148      0.026497     -0.019878
     -1.06046      1.88317      4.90403        -0.000258     -0.000271      0.008008
     -0.80615      3.52505      6.96417         0.001946     -0.023069     -0.012395
     -0.73754     -1.33628      7.77716        -0.011874      0.007132      0.008530
     -0.53656     -1.05425     11.91334         0.004019      0.005912      0.002765
     -4.39983      1.91602      9.52129         0.105304      0.121086      0.036930
      0.73061     -3.49089      7.69194         0.005705     -0.014757      0.011334
      0.83232      5.57430      6.67920         0.015524      0.008127     -0.007968
      0.77068      1.11709      3.08544         0.023666     -0.020837      0.001930
      0.86632     -1.86779      9.83827         0.002620      0.006410     -0.051200
      0.86716      1.43308      6.70286        -0.011008     -0.001197     -0.007747
      1.47605     -4.92114      9.80625         0.001769     -0.002550      0.017473
      1.92657     -1.13904      7.54316        -0.015361     -0.016520      0.005894
      1.94113     -0.50263      4.86000        -0.005463     -0.008034     -0.039312
     -2.08874      1.05719     12.22644         0.001531     -0.002134     -0.007219
     -5.86022     -1.31868      7.24341         0.004505      0.008539     -0.003504
     -1.76431      5.96142      7.17909         0.008756     -0.006154     -0.004115
      3.38439      1.20560      3.37756        -0.009802     -0.009613      0.005587
      3.68492      0.90814      6.61146        -0.014747     -0.015755      0.003963
      4.55044      3.39186      6.99801         0.000382     -0.006967      0.006133
     -4.61394     -1.83388      8.15390         0.007223      0.008889      0.024661
     -1.87681     -0.25751      8.20497         0.032759     -0.007011     -0.003959
     -1.87363     -0.31196     11.37178        -0.034239     -0.009382      0.025303
     -0.67658      5.03897      6.39347        -0.011463     -0.002168     -0.014633
     -0.62141      1.96138      6.48049         0.012021      0.027983      0.013680
     -0.58091      1.96607      3.35178        -0.003978      0.014761      0.020362
      0.72919     -1.93400      8.22691         0.032759     -0.000869      0.014862
      0.75131     -1.94116     11.44532         0.000848     -0.010893     -0.001412
      0.88304     -4.99544      8.30438        -0.003197      0.021412     -0.011954
      2.08526      0.24501      3.40410         0.011259      0.009954     -0.014475
      4.92600      1.87832      6.46798         0.016635      0.010782     -0.016301
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.25653024 eV

  ML energy  without entropy=     -319.25653024  ML energy(sigma->0) =     -319.25653024

      MLFF:  cpu time      0.0097: real time      0.0194
     LOOP+:  cpu time      0.0097: real time      0.0194

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.18391359


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




--------------------------------------- Ionic step      229  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.49140   -14.24713   -13.82297     0.91721    -1.03830    -0.19644
  in kB     -28.85715   -28.37071   -27.52609     1.82646    -2.06760    -0.39118
  external pressure =      -28.25 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283946.11 kB
  total pressure  = 283917.86 kB
  Total+kin. 36134.798  365547.870  450070.915  -56014.596  380492.480  -72235.778
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11487      0.23615      6.51440        -0.002065      0.009208      0.029801
      0.39406     -4.17822      4.70694        -0.111369     -0.085948      0.010906
      1.24588     -2.36830      4.79877        -0.007541     -0.013281     -0.010243
      0.31489     -2.03485      5.25621        -0.036307      0.015151     -0.008952
      1.36674     -2.38556      3.71858         0.019635     -0.003306     -0.022631
      2.05191     -2.70176      5.44626         0.009686     -0.003655      0.030234
     -5.03238     -1.74003      9.72391         0.009541     -0.007822      0.009814
     -4.23015     -3.37716      7.80761         0.012347     -0.008886     -0.017850
     -3.33669     -0.87741      7.86768        -0.032882     -0.004055     -0.002141
     -1.76112      0.11009      9.79832         0.002125      0.013740     -0.008155
     -1.74831      1.33698      2.42811        -0.012380     -0.004810     -0.005313
     -1.72787      1.12668      7.36628         0.011356      0.022659     -0.015807
     -1.06042      1.88306      4.90425        -0.002742      0.001146      0.002536
     -0.80628      3.52501      6.96411         0.002039     -0.017307     -0.009987
     -0.73762     -1.33621      7.77711        -0.007427      0.002729      0.006641
     -0.53672     -1.05429     11.91342         0.008147      0.002089      0.004363
     -4.39880      1.91581      9.52058         0.075020      0.091918      0.033477
      0.73052     -3.49076      7.69210         0.006046     -0.023131      0.008496
      0.83216      5.57452      6.67917         0.010977      0.002104     -0.005436
      0.77092      1.11717      3.08552         0.007174     -0.009412      0.001683
      0.86612     -1.86784      9.83797         0.002343      0.005543     -0.029006
      0.86698      1.43311      6.70292        -0.011474      0.000877     -0.007574
      1.47602     -4.92118      9.80627         0.002941     -0.001711      0.012229
      1.92641     -1.13891      7.54332        -0.014895     -0.016912      0.004353
      1.94104     -0.50254      4.85975        -0.004403     -0.007514     -0.027263
     -2.08860      1.05716     12.22649        -0.002595      0.002719     -0.002805
     -5.86026     -1.31850      7.24334         0.002778      0.003632     -0.002578
     -1.76432      5.96141      7.17910         0.008453     -0.003890     -0.001528
      3.38436      1.20560      3.37758        -0.003293     -0.005400      0.004891
      3.68469      0.90808      6.61144         0.001405     -0.005155      0.002737
      4.55041      3.39179      6.99809         0.000316     -0.005332      0.004619
     -4.61401     -1.83388      8.15415         0.001979      0.014986      0.020425
     -1.87677     -0.25760      8.20490         0.027761     -0.002417      0.000560
     -1.87378     -0.31211     11.37209        -0.030958     -0.003285      0.014021
     -0.67666      5.03890      6.39354        -0.012099      0.004353     -0.010446
     -0.62154      1.96164      6.48056         0.017524      0.016831      0.016899
     -0.58096      1.96629      3.35210        -0.001438      0.001556      0.009121
      0.72910     -1.93412      8.22696         0.030775      0.008278      0.006692
      0.75110     -1.94122     11.44531         0.007249     -0.007075     -0.006139
      0.88297     -4.99537      8.30439        -0.001100      0.018515     -0.015114
      2.08528      0.24519      3.40416         0.011804      0.000624     -0.018280
      4.92610      1.87839      6.46776         0.005544      0.001645     -0.007248
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.25657204 eV

  ML energy  without entropy=     -319.25657204  ML energy(sigma->0) =     -319.25657204

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

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.14109968


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




--------------------------------------- Ionic step      230  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.51327   -14.27509   -13.84143     0.88869    -1.06140    -0.20397
  in kB     -28.90068   -28.42639   -27.56284     1.76968    -2.11360    -0.40617
  external pressure =      -28.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283946.11 kB
  total pressure  = 283917.82 kB
  Total+kin. 36134.755  365547.814  450070.878  -56014.653  380492.434  -72235.793
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11486      0.23613      6.51378        -0.002012      0.008681      0.022098
      0.39477     -4.17524      4.70750        -0.098932     -0.039476      0.016513
      1.24282     -2.37635      4.79833        -0.047432     -0.111810     -0.013739
      0.31485     -2.03495      5.25611        -0.037937      0.016254     -0.008824
      1.36675     -2.38569      3.71827         0.019129     -0.005199     -0.024644
      2.05173     -2.70224      5.44625         0.007473     -0.008792      0.030728
     -5.03237     -1.73998      9.72394         0.009716     -0.007059      0.010106
     -4.23017     -3.37712      7.80761         0.012123     -0.008505     -0.018002
     -3.33675     -0.87725      7.86776        -0.033502     -0.002642     -0.001353
     -1.76121      0.11023      9.79833         0.001502      0.015011     -0.008090
     -1.74829      1.33703      2.42813        -0.012119     -0.004291     -0.005219
     -1.72799      1.12681      7.36639         0.010081      0.023881     -0.014643
     -1.06042      1.88306      4.90425        -0.002871      0.001035      0.002443
     -0.80638      3.52500      6.96413         0.000983     -0.017457     -0.009939
     -0.73765     -1.33622      7.77712        -0.007667      0.002231      0.006465
     -0.53670     -1.05428     11.91341         0.008391      0.002191      0.004354
     -4.39692      1.91754      9.52072         0.096005      0.106397      0.035201
      0.73058     -3.49071      7.69187         0.006634     -0.022726      0.005884
      0.83217      5.57451      6.67916         0.011148      0.001869     -0.005605
      0.77092      1.11734      3.08509         0.007192     -0.007645     -0.003289
      0.86611     -1.86785      9.83798         0.002184      0.005395     -0.028951
      0.86695      1.43325      6.70329        -0.011837      0.002357     -0.003419
      1.47606     -4.92113      9.80625         0.003319     -0.001111      0.011954
      1.92641     -1.13888      7.54330        -0.014905     -0.017180      0.003688
      1.94167     -0.50003      4.85998         0.003926      0.021751     -0.025708
     -2.08858      1.05726     12.22636        -0.002277      0.003742     -0.004342
     -5.86025     -1.31847      7.24336         0.002890      0.004007     -0.002406
     -1.76441      5.96134      7.17935         0.007598     -0.004596      0.000746
      3.38451      1.20589      3.37690        -0.001676     -0.001593     -0.003740
      3.68479      0.90813      6.61177         0.002503     -0.004461      0.006907
      4.55045      3.39183      6.99810         0.000777     -0.004949      0.004713
     -4.61402     -1.83389      8.15418         0.001896      0.014735      0.020761
     -1.87675     -0.25758      8.20490         0.028127     -0.002534      0.000484
     -1.87378     -0.31214     11.37212        -0.030938     -0.003731      0.014347
     -0.67674      5.03899      6.39366        -0.013059      0.005274     -0.009180
     -0.62143      1.96161      6.48054         0.018887      0.016337      0.016616
     -0.58084      1.96624      3.35208         0.000065      0.000853      0.008883
      0.72917     -1.93403      8.22697         0.031639      0.009251      0.006741
      0.75112     -1.94122     11.44532         0.007446     -0.007134     -0.006015
      0.88292     -4.99537      8.30440        -0.001752      0.018215     -0.015099
      2.08530      0.24535      3.40480         0.012142      0.002259     -0.010495
      4.92607      1.87836      6.46779         0.005140      0.001164     -0.006930
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.25724485 eV

  ML energy  without entropy=     -319.25724485  ML energy(sigma->0) =     -319.25724485

      MLFF:  cpu time      0.0097: real time      0.0183
     LOOP+:  cpu time      0.0097: real time      0.0183

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.14756847
    curvature along the dimer direction:  -12.4154
    trial alpha (deg):    3.1826


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




--------------------------------------- Ionic step      231  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.55376   -14.31038   -13.84310     0.84936    -1.06630    -0.20985
  in kB     -28.98133   -28.49668   -27.56617     1.69135    -2.12335    -0.41788
  external pressure =      -28.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 282862.83 kB
  total pressure  = 282834.48 kB
  Total+kin. 33419.462  370541.014  444542.957  -52614.592  381155.123  -66174.848
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11486      0.23611      6.51378        -0.002233      0.008302      0.021338
      0.39492     -4.17486      4.70744        -0.149360     -0.089551      0.012030
      1.24275     -2.37628      4.79841        -0.045461     -0.113590     -0.015205
      0.31480     -2.03486      5.25617        -0.038577      0.016521     -0.008430
      1.36673     -2.38570      3.71835         0.018910     -0.004525     -0.024259
      2.05173     -2.70221      5.44627         0.006294     -0.008311      0.030454
     -5.03237     -1.73998      9.72394         0.009728     -0.007280      0.010104
     -4.23017     -3.37712      7.80761         0.012106     -0.008531     -0.017992
     -3.33674     -0.87728      7.86775        -0.033291     -0.002547     -0.001383
     -1.76119      0.11021      9.79833         0.001656      0.015027     -0.008119
     -1.74829      1.33703      2.42812        -0.012158     -0.004293     -0.005259
     -1.72799      1.12679      7.36638         0.010123      0.024146     -0.014654
     -1.06042      1.88305      4.90425        -0.002937      0.001061      0.002596
     -0.80637      3.52500      6.96412         0.000762     -0.017733     -0.009650
     -0.73764     -1.33624      7.77711        -0.007690      0.002236      0.006409
     -0.53670     -1.05428     11.91341         0.008354      0.002243      0.004376
     -4.39702      1.91726      9.52072         0.146134      0.156022      0.040511
      0.73057     -3.49072      7.69188         0.006759     -0.022699      0.005649
      0.83218      5.57450      6.67916         0.011258      0.001869     -0.005593
      0.77092      1.11733      3.08511         0.006990     -0.007481     -0.003302
      0.86611     -1.86785      9.83797         0.002191      0.005444     -0.028986
      0.86695      1.43324      6.70327        -0.011580      0.002238     -0.003389
      1.47605     -4.92113      9.80625         0.003291     -0.001170      0.011990
      1.92641     -1.13891      7.54329        -0.014735     -0.016987      0.003646
      1.94169     -0.50011      4.85993         0.004280      0.023207     -0.024245
     -2.08858      1.05725     12.22636        -0.002224      0.003780     -0.004484
     -5.86025     -1.31847      7.24336         0.002825      0.003915     -0.002480
     -1.76440      5.96134      7.17931         0.007345     -0.004552      0.001019
      3.38450      1.20590      3.37689        -0.001746     -0.001685     -0.003658
      3.68478      0.90813      6.61177         0.002531     -0.004484      0.006899
      4.55045      3.39183      6.99810         0.000776     -0.004985      0.004695
     -4.61402     -1.83390      8.15418         0.001942      0.014748      0.020749
     -1.87674     -0.25760      8.20489         0.027975     -0.002708      0.000537
     -1.87378     -0.31214     11.37212        -0.031014     -0.003871      0.014336
     -0.67674      5.03898      6.39365        -0.012867      0.005446     -0.009526
     -0.62143      1.96160      6.48054         0.018794      0.016320      0.016305
     -0.58084      1.96624      3.35208         0.000154      0.000809      0.008785
      0.72917     -1.93404      8.22697         0.031508      0.009142      0.006997
      0.75112     -1.94122     11.44532         0.007528     -0.007159     -0.006002
      0.88292     -4.99538      8.30439        -0.001821      0.018264     -0.015076
      2.08531      0.24534      3.40479         0.012194      0.002106     -0.010836
      4.92606      1.87835      6.46779         0.005285      0.001296     -0.006900
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.25714817 eV

  ML energy  without entropy=     -319.25714817  ML energy(sigma->0) =     -319.25714817

      MLFF:  cpu time      0.0110: real time      0.0123
     LOOP+:  cpu time      0.0110: real time      0.0123

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.21757549
    alpha smaller than MINROT, no rotation 


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




--------------------------------------- Ionic step      232  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.36160   -14.18183   -13.83137     1.05399    -1.01606    -0.20929
  in kB     -28.59866   -28.24068   -27.54281     2.09884    -2.02331    -0.41677
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283946.11 kB
  total pressure  = 283917.98 kB
  Total+kin. 36135.057  365548.000  450070.898  -56014.324  380492.524  -72235.804
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11489      0.23585      6.51422         0.010213      0.017925      0.033779
      0.39202     -4.17862      4.70832         0.030813      0.050562      0.022229
      1.24554     -2.36768      4.79892         0.010783     -0.011467     -0.012525
      0.31406     -2.03421      5.25496        -0.039887      0.017574     -0.005675
      1.36774     -2.38599      3.71865         0.016557     -0.005717     -0.014698
      2.05102     -2.70154      5.44745        -0.000003     -0.000641      0.024289
     -5.03213     -1.74064      9.72353         0.007227     -0.003032      0.021640
     -4.22979     -3.37742      7.80717         0.009537      0.002298     -0.016670
     -3.33690     -0.87704      7.86784        -0.020874      0.001039     -0.002437
     -1.76124      0.11073      9.79803         0.002751      0.013338      0.000679
     -1.74834      1.33699      2.42823        -0.020287     -0.011472     -0.012639
     -1.72784      1.12670      7.36615         0.014035      0.018874     -0.015651
     -1.06053      1.88328      4.90387         0.003343     -0.000967      0.015187
     -0.80603      3.52491      6.96413         0.003166     -0.012258     -0.014137
     -0.73753     -1.33632      7.77727        -0.005414      0.004339      0.009339
     -0.53635     -1.05420     11.91331        -0.003690      0.010403     -0.001991
     -4.40002      1.91704      9.52222        -0.067076     -0.047757      0.018569
      0.73074     -3.49122      7.69189         0.004075      0.009288      0.011614
      0.83255      5.57413      6.67918         0.006983      0.006266     -0.009864
      0.77053      1.11693      3.08539         0.032885     -0.027756      0.001153
      0.86652     -1.86770      9.83826         0.003718      0.006477     -0.053437
      0.86720      1.43307      6.70273        -0.001107     -0.006441     -0.005821
      1.47611     -4.92112      9.80636        -0.000798     -0.003034      0.011560
      1.92657     -1.13932      7.54305        -0.004602     -0.007018     -0.000477
      1.94115     -0.50280      4.85995        -0.005754     -0.008996     -0.040297
     -2.08888      1.05724     12.22637         0.004223     -0.005822     -0.010175
     -5.86016     -1.31880      7.24345         0.005930      0.011445     -0.003295
     -1.76422      5.96139      7.17907         0.008695     -0.008788     -0.009206
      3.38438      1.20555      3.37759        -0.008987     -0.009693      0.005439
      3.68512      0.90815      6.61150        -0.028488     -0.024069      0.005146
      4.55047      3.39186      6.99799         0.000313     -0.005870      0.006157
     -4.61386     -1.83374      8.15389         0.008314     -0.008738      0.019312
     -1.87658     -0.25746      8.20505         0.020334     -0.004903     -0.012880
     -1.87379     -0.31187     11.37164        -0.020209     -0.011866      0.028314
     -0.67663      5.03907      6.39330        -0.004138     -0.013920     -0.009513
     -0.62113      1.96131      6.48059        -0.000734      0.032791      0.000903
     -0.58088      1.96590      3.35159        -0.005961      0.022827      0.025824
      0.72956     -1.93383      8.22694         0.015719     -0.020372      0.016009
      0.75156     -1.94117     11.44526        -0.006731     -0.011457      0.000478
      0.88309     -4.99533      8.30424        -0.004067      0.012610      0.001917
      2.08534      0.24486      3.40388         0.006464      0.017555     -0.006566
      4.92597      1.87828      6.46810         0.022727      0.016441     -0.021584
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.25681147 eV

  ML energy  without entropy=     -319.25681147  ML energy(sigma->0) =     -319.25681147

      MLFF:  cpu time      0.0101: real time      0.0140
     LOOP+:  cpu time      0.0101: real time      0.0140

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.08440759


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




--------------------------------------- Ionic step      233  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.36842   -14.18526   -13.83093     1.04681    -1.01723    -0.20862
  in kB     -28.61225   -28.24752   -27.54193     2.08454    -2.02564    -0.41544
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283946.11 kB
  total pressure  = 283917.98 kB
  Total+kin. 36135.043  365547.993  450070.899  -56014.338  380492.522  -72235.802
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11488      0.23587      6.51423         0.009571      0.017468      0.033571
      0.39213     -4.17859      4.70825         0.023327      0.043382      0.021633
      1.24556     -2.36771      4.79891         0.009823     -0.011561     -0.012405
      0.31410     -2.03424      5.25503        -0.039701      0.017447     -0.005845
      1.36769     -2.38597      3.71865         0.016719     -0.005591     -0.015116
      2.05107     -2.70155      5.44738         0.000506     -0.000799      0.024602
     -5.03214     -1.74061      9.72355         0.007348     -0.003283      0.021020
     -4.22981     -3.37740      7.80719         0.009684      0.001713     -0.016731
     -3.33689     -0.87706      7.86783        -0.021503      0.000772     -0.002421
     -1.76123      0.11070      9.79804         0.002718      0.013359      0.000215
     -1.74834      1.33699      2.42823        -0.019872     -0.011122     -0.012255
     -1.72784      1.12670      7.36616         0.013894      0.019072     -0.015659
     -1.06052      1.88327      4.90389         0.003024     -0.000856      0.014525
     -0.80604      3.52492      6.96413         0.003108     -0.012522     -0.013920
     -0.73754     -1.33632      7.77726        -0.005520      0.004255      0.009198
     -0.53636     -1.05420     11.91332        -0.003070      0.009968     -0.001658
     -4.39996      1.91698      9.52213        -0.059594     -0.040411      0.019352
      0.73073     -3.49119      7.69190         0.004178      0.007590      0.011452
      0.83253      5.57415      6.67917         0.007193      0.006047     -0.009632
      0.77055      1.11694      3.08539         0.031537     -0.026794      0.001181
      0.86650     -1.86771      9.83825         0.003646      0.006428     -0.052157
      0.86718      1.43307      6.70274        -0.001651     -0.006057     -0.005913
      1.47611     -4.92112      9.80635        -0.000602     -0.002964      0.011595
      1.92657     -1.13930      7.54307        -0.005142     -0.007537     -0.000223
      1.94115     -0.50279      4.85994        -0.005683     -0.008917     -0.039615
     -2.08886      1.05724     12.22637         0.003866     -0.005374     -0.009789
     -5.86017     -1.31878      7.24344         0.005765      0.011036     -0.003258
     -1.76422      5.96139      7.17907         0.008682     -0.008530     -0.008803
      3.38438      1.20555      3.37759        -0.008689     -0.009468      0.005410
      3.68510      0.90814      6.61149        -0.026921     -0.023077      0.005020
      4.55046      3.39185      6.99799         0.000313     -0.005842      0.006077
     -4.61387     -1.83374      8.15390         0.007982     -0.007496      0.019370
     -1.87659     -0.25747      8.20504         0.020723     -0.004773     -0.012175
     -1.87379     -0.31188     11.37167        -0.020771     -0.011417      0.027565
     -0.67663      5.03906      6.39331        -0.004555     -0.012963     -0.009561
     -0.62115      1.96133      6.48059         0.000224      0.031955      0.001740
     -0.58088      1.96592      3.35161        -0.005724      0.021711      0.024948
      0.72953     -1.93384      8.22694         0.016509     -0.018872      0.015520
      0.75154     -1.94117     11.44527        -0.005998     -0.011227      0.000131
      0.88308     -4.99533      8.30424        -0.003911      0.012920      0.001024
      2.08534      0.24488      3.40389         0.006744      0.016667     -0.007180
      4.92598      1.87829      6.46809         0.021825      0.015665     -0.020833
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.25681200 eV

  ML energy  without entropy=     -319.25681200  ML energy(sigma->0) =     -319.25681200

      MLFF:  cpu time      0.0099: real time      0.0194
     LOOP+:  cpu time      0.0099: real time      0.0194

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.07455864


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




--------------------------------------- Ionic step      234  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.39037   -14.21240   -13.84939     1.01846    -1.04002    -0.21599
  in kB     -28.65596   -28.30156   -27.57869     2.02810    -2.07102    -0.43010
  external pressure =      -28.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283946.11 kB
  total pressure  = 283917.93 kB
  Total+kin. 36135.000  365547.939  450070.862  -56014.395  380492.476  -72235.817
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11487      0.23585      6.51361         0.009612      0.016939      0.025883
      0.39284     -4.17561      4.70881         0.035713      0.089976      0.027216
      1.24251     -2.37576      4.79847        -0.030106     -0.109697     -0.015755
      0.31406     -2.03434      5.25492        -0.041324      0.018618     -0.005703
      1.36769     -2.38610      3.71834         0.016186     -0.007591     -0.017236
      2.05090     -2.70204      5.44737        -0.001631     -0.006024      0.025166
     -5.03213     -1.74056      9.72358         0.007524     -0.002520      0.021310
     -4.22984     -3.37736      7.80719         0.009460      0.002100     -0.016884
     -3.33695     -0.87690      7.86792        -0.022127      0.002184     -0.001631
     -1.76133      0.11084      9.79805         0.002089      0.014640      0.000279
     -1.74832      1.33704      2.42824        -0.019609     -0.010601     -0.012159
     -1.72796      1.12684      7.36627         0.012613      0.020298     -0.014487
     -1.06053      1.88326      4.90389         0.002896     -0.000968      0.014429
     -0.80614      3.52491      6.96415         0.002060     -0.012670     -0.013878
     -0.73757     -1.33633      7.77728        -0.005760      0.003759      0.009027
     -0.53635     -1.05419     11.91331        -0.002828      0.010070     -0.001666
     -4.39808      1.91871      9.52228        -0.038598     -0.026340      0.020996
      0.73079     -3.49115      7.69167         0.004765      0.007971      0.008821
      0.83254      5.57414      6.67917         0.007367      0.005813     -0.009801
      0.77055      1.11711      3.08495         0.031547     -0.025020     -0.003797
      0.86648     -1.86772      9.83826         0.003487      0.006280     -0.052103
      0.86716      1.43321      6.70311        -0.002012     -0.004571     -0.001749
      1.47614     -4.92107      9.80634        -0.000222     -0.002363      0.011316
      1.92657     -1.13928      7.54305        -0.005147     -0.007809     -0.000882
      1.94177     -0.50028      4.86017         0.002676      0.020361     -0.038182
     -2.08884      1.05733     12.22624         0.004179     -0.004341     -0.011329
     -5.86016     -1.31875      7.24346         0.005876      0.011410     -0.003086
     -1.76431      5.96131      7.17932         0.007832     -0.009204     -0.006526
      3.38452      1.20584      3.37691        -0.007055     -0.005644     -0.003225
      3.68520      0.90820      6.61183        -0.025819     -0.022384      0.009192
      4.55050      3.39189      6.99800         0.000773     -0.005458      0.006172
     -4.61388     -1.83376      8.15393         0.007902     -0.007743      0.019705
     -1.87657     -0.25746      8.20504         0.021088     -0.004885     -0.012247
     -1.87380     -0.31191     11.37169        -0.020748     -0.011868      0.027891
     -0.67672      5.03915      6.39342        -0.005526     -0.012037     -0.008285
     -0.62105      1.96130      6.48057         0.001580      0.031458      0.001456
     -0.58076      1.96587      3.35159        -0.004233      0.021010      0.024717
      0.72960     -1.93376      8.22695         0.017372     -0.017880      0.015573
      0.75155     -1.94118     11.44528        -0.005801     -0.011286      0.000256
      0.88303     -4.99533      8.30425        -0.004568      0.012620      0.001033
      2.08536      0.24504      3.40453         0.007087      0.018207      0.000690
      4.92595      1.87826      6.46812         0.021430      0.015192     -0.020516
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.25739937 eV

  ML energy  without entropy=     -319.25739937  ML energy(sigma->0) =     -319.25739937

      MLFF:  cpu time      0.0102: real time      0.0130
     LOOP+:  cpu time      0.0102: real time      0.0130

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.11483921
    curvature along the dimer direction:  -12.3819
    trial alpha (deg):    3.2734


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




--------------------------------------- Ionic step      235  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.43228   -14.24864   -13.85107     0.97802    -1.04518    -0.22227
  in kB     -28.73942   -28.37372   -27.58203     1.94756    -2.08130    -0.44262
  external pressure =      -28.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 282900.14 kB
  total pressure  = 282871.91 kB
  Total+kin. 33525.405  370962.536  444127.776  -52214.627  381032.971  -65641.601
  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)
 -----------------------------------------------------------------------------------
      2.11488      0.23584      6.51361         0.009414      0.016576      0.025121
      0.39298     -4.17523      4.70875        -0.016419      0.038349      0.022577
      1.24243     -2.37569      4.79856        -0.027662     -0.111756     -0.017611
      0.31402     -2.03425      5.25498        -0.042178      0.018985     -0.005190
      1.36767     -2.38612      3.71841         0.015914     -0.006864     -0.016510
      2.05090     -2.70200      5.44740        -0.003005     -0.005424      0.024776
     -5.03213     -1.74055      9.72358         0.007533     -0.002744      0.021325
     -4.22983     -3.37737      7.80719         0.009438      0.002068     -0.016873
     -3.33694     -0.87692      7.86791        -0.021901      0.002287     -0.001664
     -1.76130      0.11082      9.79805         0.002249      0.014649      0.000253
     -1.74832      1.33704      2.42824        -0.019663     -0.010605     -0.012205
     -1.72795      1.12682      7.36626         0.012663      0.020572     -0.014507
     -1.06053      1.88326      4.90388         0.002822     -0.000944      0.014605
     -0.80613      3.52491      6.96414         0.001830     -0.012951     -0.013581
     -0.73756     -1.33634      7.77726        -0.005779      0.003768      0.008966
     -0.53635     -1.05419     11.91331        -0.002855      0.010116     -0.001645
     -4.39818      1.91841      9.52227         0.013218      0.024834      0.026480
      0.73078     -3.49116      7.69168         0.004893      0.008086      0.008596
      0.83254      5.57414      6.67916         0.007466      0.005803     -0.009786
      0.77055      1.11710      3.08497         0.031416     -0.024911     -0.003776
      0.86648     -1.86772      9.83825         0.003496      0.006331     -0.052138
      0.86716      1.43320      6.70309        -0.001749     -0.004707     -0.001726
      1.47614     -4.92107      9.80633        -0.000249     -0.002419      0.011363
      1.92657     -1.13930      7.54303        -0.004964     -0.007593     -0.000950
      1.94180     -0.50036      4.86011         0.003004      0.021703     -0.036395
     -2.08884      1.05733     12.22624         0.004250     -0.004326     -0.011484
     -5.86016     -1.31875      7.24346         0.005808      0.011317     -0.003164
     -1.76430      5.96132      7.17928         0.007587     -0.009209     -0.006269
      3.38451      1.20585      3.37690        -0.007226     -0.005812     -0.003126
      3.68519      0.90820      6.61183        -0.025813     -0.022418      0.009178
      4.55050      3.39189      6.99800         0.000771     -0.005490      0.006154
     -4.61388     -1.83376      8.15393         0.007943     -0.007736      0.019699
     -1.87656     -0.25747      8.20504         0.020921     -0.005064     -0.012189
     -1.87379     -0.31191     11.37169        -0.020838     -0.011984      0.027883
     -0.67671      5.03914      6.39342        -0.005317     -0.011850     -0.008655
     -0.62105      1.96129      6.48057         0.001482      0.031448      0.001146
     -0.58076      1.96586      3.35159        -0.004101      0.020967      0.024600
      0.72960     -1.93376      8.22695         0.017222     -0.018065      0.015827
      0.75155     -1.94118     11.44528        -0.005717     -0.011309      0.000274
      0.88303     -4.99534      8.30425        -0.004627      0.012659      0.001064
      2.08536      0.24502      3.40453         0.007148      0.018348      0.000055
      4.92594      1.87825      6.46812         0.021575      0.015316     -0.020496
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.25742064 eV

  ML energy  without entropy=     -319.25742064  ML energy(sigma->0) =     -319.25742064

      MLFF:  cpu time      0.0100: real time      0.0192
     LOOP+:  cpu time      0.0100: real time      0.0192

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.11646778
    alpha smaller than MINROT, no rotation 


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




--------------------------------------- Ionic step      236  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34827   -14.16100   -13.84218     1.11080    -1.00842    -0.22661
  in kB     -28.57212   -28.19920   -27.56432     2.21196    -2.00809    -0.45125
  external pressure =      -28.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283946.11 kB
  total pressure  = 283918.00 kB
  Total+kin. 36135.083  365548.041  450070.876  -56014.211  380492.539  -72235.838
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11498      0.23574      6.51433         0.014216      0.017889      0.028731
      0.39037     -4.17860      4.70975         0.081290      0.096796      0.023878
      1.24531     -2.36726      4.79895         0.015963     -0.005212     -0.006846
      0.31299     -2.03349      5.25378        -0.030365      0.014927     -0.008986
      1.36877     -2.38643      3.71859         0.013804     -0.008463     -0.006555
      2.05023     -2.70135      5.44872        -0.011026      0.003067      0.016557
     -5.03184     -1.74122      9.72336         0.003823     -0.000482      0.022885
     -4.22939     -3.37764      7.80663         0.006410      0.010565     -0.013778
     -3.33726     -0.87670      7.86797        -0.000432      0.009795     -0.001672
     -1.76132      0.11142      9.79777         0.002614      0.010350      0.011023
     -1.74852      1.33691      2.42824        -0.015116     -0.013626     -0.009894
     -1.72770      1.12688      7.36592         0.013315      0.009284     -0.011427
     -1.06060      1.88347      4.90364         0.007826     -0.001530      0.021414
     -0.80577      3.52473      6.96404         0.004007      0.000827     -0.015172
     -0.73751     -1.33639      7.77750         0.003664     -0.000270      0.010217
     -0.53604     -1.05404     11.91320        -0.010211      0.013830     -0.008076
     -4.40161      1.91783      9.52385        -0.117271     -0.096804      0.013705
      0.73098     -3.49157      7.69180         0.002112      0.033308      0.012213
      0.83296      5.57384      6.67910        -0.005323      0.003091     -0.012664
      0.77045      1.11649      3.08527         0.031958     -0.027661      0.000094
      0.86691     -1.86753      9.83810         0.005085      0.005650     -0.044030
      0.86737      1.43298      6.70252         0.005008     -0.009772     -0.004193
      1.47619     -4.92109      9.80653        -0.003496     -0.003235      0.001632
      1.92668     -1.13975      7.54281         0.005832      0.002386     -0.006227
      1.94121     -0.50310      4.85981        -0.005421     -0.008798     -0.040241
     -2.08909      1.05727     12.22617         0.005931     -0.006594     -0.009725
     -5.86003     -1.31897      7.24352         0.006950      0.013942     -0.003532
     -1.76405      5.96129      7.17897         0.009220     -0.011684     -0.014743
      3.38432      1.20542      3.37764        -0.002531     -0.005911      0.005563
      3.68529      0.90802      6.61160        -0.032542     -0.025331      0.005552
      4.55052      3.39187      6.99795        -0.000040     -0.004163      0.006357
     -4.61367     -1.83367      8.15382         0.009395     -0.025780      0.014107
     -1.87624     -0.25738      8.20508         0.004256     -0.000918     -0.021673
     -1.87397     -0.31174     11.37146        -0.003850     -0.014981      0.027649
     -0.67665      5.03912      6.39300         0.006530     -0.025225      0.000017
     -0.62077      1.96128      6.48063        -0.011368      0.034950     -0.012068
     -0.58085      1.96572      3.35133        -0.004464      0.027333      0.029984
      0.73010     -1.93372      8.22705        -0.004437     -0.037280      0.009962
      0.75193     -1.94122     11.44523        -0.016566     -0.008421     -0.001725
      0.88316     -4.99518      8.30410        -0.006577      0.000137      0.015408
      2.08545      0.24470      3.40356         0.003310      0.018875      0.003098
      4.92603      1.87832      6.46824         0.018513      0.015137     -0.026821
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.25700952 eV

  ML energy  without entropy=     -319.25700952  ML energy(sigma->0) =     -319.25700952

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

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.15268011


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




--------------------------------------- Ionic step      237  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.33621   -14.14658   -13.84887     1.14881    -1.00323    -0.23727
  in kB     -28.54810   -28.17049   -27.57766     2.28766    -1.99776    -0.47249
  external pressure =      -28.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283946.11 kB
  total pressure  = 283918.01 kB
  Total+kin. 36135.107  365548.070  450070.863  -56014.135  380492.550  -72235.859
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11504      0.23566      6.51439         0.016974      0.018139      0.025861
      0.38933     -4.17860      4.71064         0.115794      0.128548      0.025210
      1.24516     -2.36699      4.79897         0.019601     -0.001442     -0.003564
      0.31232     -2.03304      5.25304        -0.024797      0.013419     -0.010851
      1.36942     -2.38671      3.71855         0.012060     -0.010159     -0.001442
      2.04973     -2.70124      5.44951        -0.017872      0.005367      0.011758
     -5.03166     -1.74158      9.72324         0.001732      0.001178      0.023988
     -4.22915     -3.37777      7.80630         0.004469      0.015804     -0.012025
     -3.33749     -0.87648      7.86805         0.012059      0.015143     -0.001233
     -1.76138      0.11184      9.79760         0.002553      0.008562      0.017434
     -1.74864      1.33686      2.42825        -0.012290     -0.015112     -0.008490
     -1.72761      1.12699      7.36577         0.012974      0.003477     -0.008918
     -1.06065      1.88359      4.90350         0.010675     -0.001932      0.025491
     -0.80562      3.52461      6.96398         0.004538      0.008745     -0.015910
     -0.73748     -1.33643      7.77763         0.009109     -0.002952      0.010819
     -0.53584     -1.05394     11.91313        -0.014437      0.016113     -0.011879
     -4.40259      1.91834      9.52487        -0.151611     -0.130332      0.010357
      0.73113     -3.49179      7.69174         0.000887      0.048571      0.012654
      0.83321      5.57365      6.67906        -0.012744      0.001339     -0.014462
      0.77038      1.11622      3.08519         0.032208     -0.028176     -0.000550
      0.86715     -1.86742      9.83801         0.005940      0.005189     -0.039203
      0.86749      1.43293      6.70238         0.008963     -0.011978     -0.003172
      1.47624     -4.92108      9.80664        -0.005211     -0.003394     -0.004274
      1.92675     -1.14002      7.54266         0.012359      0.008282     -0.009803
      1.94124     -0.50329      4.85973        -0.005268     -0.008732     -0.040611
     -2.08923      1.05728     12.22605         0.007156     -0.007319     -0.009689
     -5.85995     -1.31909      7.24356         0.007656      0.015666     -0.003693
     -1.76396      5.96124      7.17891         0.009538     -0.013559     -0.018270
      3.38429      1.20535      3.37767         0.001119     -0.003802      0.005654
      3.68541      0.90795      6.61166        -0.035877     -0.026668      0.005867
      4.55055      3.39187      6.99792        -0.000249     -0.003166      0.006523
     -4.61355     -1.83362      8.15376         0.010228     -0.036618      0.010986
     -1.87604     -0.25733      8.20511        -0.005499      0.001380     -0.027302
     -1.87408     -0.31166     11.37134         0.006177     -0.017083      0.027694
     -0.67666      5.03915      6.39282         0.013105     -0.032498      0.005700
     -0.62054      1.96125      6.48066        -0.018249      0.036729     -0.020251
     -0.58083      1.96561      3.35116        -0.003716      0.030668      0.032972
      0.73044     -1.93365      8.22711        -0.016877     -0.048196      0.006681
      0.75216     -1.94125     11.44520        -0.022839     -0.006759     -0.002827
      0.88321     -4.99510      8.30402        -0.008156     -0.007467      0.023946
      2.08552      0.24460      3.40337         0.001271      0.020191      0.009195
      4.92607      1.87833      6.46834         0.016547      0.014835     -0.030372
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.25704832 eV

  ML energy  without entropy=     -319.25704832  ML energy(sigma->0) =     -319.25704832

      MLFF:  cpu time      0.0117: real time      0.0118
     LOOP+:  cpu time      0.0117: real time      0.0118

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.20019855


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




--------------------------------------- Ionic step      238  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.35826   -14.17311   -13.86743     1.12058    -1.02583    -0.24448
  in kB     -28.59202   -28.22332   -27.61460     2.23144    -2.04276    -0.48683
  external pressure =      -28.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283946.11 kB
  total pressure  = 283917.97 kB
  Total+kin. 36135.063  365548.017  450070.826  -56014.191  380492.505  -72235.874
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11503      0.23564      6.51377         0.017005      0.017584      0.018102
      0.39004     -4.17562      4.71119         0.128261      0.175174      0.030654
      1.24211     -2.37504      4.79853        -0.020400     -0.098967     -0.006608
      0.31229     -2.03314      5.25294        -0.026433      0.014561     -0.010708
      1.36942     -2.38683      3.71824         0.011483     -0.012319     -0.003707
      2.04956     -2.70172      5.44949        -0.019929     -0.000013      0.012413
     -5.03165     -1.74153      9.72328         0.001909      0.001941      0.024280
     -4.22917     -3.37773      7.80630         0.004248      0.016200     -0.012180
     -3.33755     -0.87633      7.86814         0.011429      0.016547     -0.000442
     -1.76147      0.11199      9.79761         0.001918      0.009849      0.017491
     -1.74862      1.33690      2.42826        -0.012023     -0.014589     -0.008394
     -1.72773      1.12712      7.36588         0.011691      0.004705     -0.007743
     -1.06066      1.88358      4.90349         0.010547     -0.002045      0.025394
     -0.80572      3.52460      6.96400         0.003503      0.008597     -0.015880
     -0.73751     -1.33645      7.77765         0.008867     -0.003447      0.010648
     -0.53583     -1.05393     11.91313        -0.014196      0.016216     -0.011886
     -4.40071      1.92007      9.52502        -0.130680     -0.116608      0.011944
      0.73119     -3.49175      7.69151         0.001474      0.048920      0.010006
      0.83322      5.57363      6.67905        -0.012565      0.001107     -0.014632
      0.77038      1.11639      3.08476         0.032209     -0.026397     -0.005538
      0.86713     -1.86743      9.83802         0.005781      0.005040     -0.039148
      0.86746      1.43307      6.70275         0.008609     -0.010486      0.001002
      1.47627     -4.92102      9.80663        -0.004829     -0.002791     -0.004553
      1.92675     -1.14000      7.54263         0.012361      0.008004     -0.010462
      1.94187     -0.50078      4.85996         0.003124      0.020585     -0.039218
     -2.08921      1.05738     12.22592         0.007466     -0.006278     -0.011231
     -5.85994     -1.31906      7.24357         0.007767      0.016040     -0.003522
     -1.76404      5.96117      7.17916         0.008693     -0.014205     -0.015992
      3.38443      1.20564      3.37699         0.002782      0.000049     -0.003000
      3.68551      0.90800      6.61199        -0.034770     -0.025971      0.010040
      4.55059      3.39191      6.99793         0.000212     -0.002784      0.006618
     -4.61355     -1.83363      8.15380         0.010153     -0.036863      0.011320
     -1.87602     -0.25731      8.20511        -0.005141      0.001278     -0.027367
     -1.87409     -0.31169     11.37137         0.006204     -0.017536      0.028026
     -0.67674      5.03923      6.39293         0.012117     -0.031570      0.006988
     -0.62044      1.96122      6.48064        -0.016907      0.036236     -0.020531
     -0.58071      1.96555      3.35114        -0.002226      0.029961      0.032744
      0.73051     -1.93356      8.22712        -0.016016     -0.047187      0.006738
      0.75218     -1.94125     11.44521        -0.022640     -0.006816     -0.002701
      0.88317     -4.99510      8.30403        -0.008832     -0.007763      0.023938
      2.08554      0.24476      3.40401         0.001617      0.021663      0.017149
      4.92604      1.87830      6.46837         0.016157      0.014375     -0.030050
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.25751580 eV

  ML energy  without entropy=     -319.25751580  ML energy(sigma->0) =     -319.25751580

      MLFF:  cpu time      0.0117: real time      0.0123
     LOOP+:  cpu time      0.0117: real time      0.0123

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.21926365
    curvature along the dimer direction:  -12.3308
    trial alpha (deg):    3.3706


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




--------------------------------------- Ionic step      239  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.40153   -14.21037   -13.86938     1.07890    -1.03112    -0.25122
  in kB     -28.67819   -28.29752   -27.61849     2.14845    -2.05331    -0.50027
  external pressure =      -28.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 282978.18 kB
  total pressure  = 282949.99 kB
  Total+kin. 33413.252  371771.275  443665.429  -51385.089  381006.389  -64723.976
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11503      0.23562      6.51377         0.016835      0.017279      0.017471
      0.39019     -4.17523      4.71113         0.074331      0.121950      0.025907
      1.24202     -2.37496      4.79863        -0.017154     -0.101454     -0.009284
      0.31224     -2.03305      5.25300        -0.027697      0.015117     -0.009956
      1.36940     -2.38686      3.71831         0.011123     -0.011496     -0.002364
      2.04956     -2.70170      5.44953        -0.021545      0.000745      0.011901
     -5.03165     -1.74152      9.72327         0.001916      0.001715      0.024303
     -4.22917     -3.37774      7.80629         0.004222      0.016145     -0.012166
     -3.33755     -0.87635      7.86813         0.011679      0.016666     -0.000480
     -1.76145      0.11197      9.79761         0.002085      0.009853      0.017484
     -1.74862      1.33690      2.42826        -0.012084     -0.014592     -0.008441
     -1.72772      1.12710      7.36587         0.011739      0.004986     -0.007766
     -1.06066      1.88358      4.90349         0.010470     -0.002024      0.025583
     -0.80571      3.52460      6.96400         0.003256      0.008322     -0.015566
     -0.73751     -1.33646      7.77763         0.008845     -0.003431      0.010587
     -0.53583     -1.05393     11.91313        -0.014211      0.016256     -0.011865
     -4.40080      1.91976      9.52501        -0.077110     -0.063853      0.017580
      0.73118     -3.49176      7.69152         0.001603      0.049144      0.009786
      0.83323      5.57363      6.67905        -0.012485      0.001085     -0.014616
      0.77038      1.11638      3.08477         0.032166     -0.026354     -0.005481
      0.86713     -1.86743      9.83802         0.005790      0.005095     -0.039186
      0.86746      1.43306      6.70274         0.008872     -0.010642      0.001009
      1.47627     -4.92103      9.80662        -0.004864     -0.002845     -0.004515
      1.92675     -1.14003      7.54262         0.012554      0.008252     -0.010566
      1.94190     -0.50085      4.85990         0.003402      0.021778     -0.037248
     -2.08921      1.05737     12.22592         0.007553     -0.006278     -0.011395
     -5.85994     -1.31906      7.24357         0.007697      0.015947     -0.003603
     -1.76403      5.96118      7.17912         0.008443     -0.014223     -0.015700
      3.38443      1.20565      3.37698         0.002457     -0.000225     -0.002878
      3.68550      0.90800      6.61199        -0.034805     -0.026027      0.010017
      4.55059      3.39191      6.99793         0.000205     -0.002799      0.006605
     -4.61355     -1.83364      8.15379         0.010179     -0.036861      0.011326
     -1.87601     -0.25733      8.20511        -0.005316      0.001084     -0.027315
     -1.87408     -0.31169     11.37137         0.006098     -0.017630      0.028013
     -0.67674      5.03923      6.39293         0.012366     -0.031370      0.006585
     -0.62043      1.96122      6.48064        -0.016981      0.036217     -0.020848
     -0.58071      1.96555      3.35114        -0.002090      0.029943      0.032612
      0.73051     -1.93356      8.22712        -0.016174     -0.047439      0.006985
      0.75218     -1.94125     11.44521        -0.022557     -0.006841     -0.002677
      0.88316     -4.99511      8.30402        -0.008829     -0.007731      0.024003
      2.08554      0.24474      3.40401         0.001706      0.022051      0.016210
      4.92604      1.87830      6.46837         0.016310      0.014485     -0.030051
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.25762005 eV

  ML energy  without entropy=     -319.25762005  ML energy(sigma->0) =     -319.25762005

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.14514822
    alpha smaller than MINROT, no rotation 


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




--------------------------------------- Ionic step      240  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.39831   -14.17476   -13.86073     1.13949    -1.00324    -0.25173
  in kB     -28.67177   -28.22661   -27.60127     2.26911    -1.99778    -0.50128
  external pressure =      -28.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283946.11 kB
  total pressure  = 283917.95 kB
  Total+kin. 36134.984  365548.014  450070.840  -56014.154  380492.550  -72235.888
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11518      0.23557      6.51455         0.017981      0.015310      0.018764
      0.38793     -4.17823      4.71218         0.088793      0.099184      0.018806
      1.24495     -2.36662      4.79900         0.020083      0.005335      0.002352
      0.31116     -2.03226      5.25179        -0.012409      0.009741     -0.015347
      1.37052     -2.38719      3.71849         0.009481     -0.012748      0.006681
      2.04886     -2.70103      5.45085        -0.027588      0.009008      0.004922
     -5.03136     -1.74217      9.72312        -0.001337      0.002611      0.021916
     -4.22872     -3.37796      7.80572         0.001943      0.020344     -0.009040
     -3.33783     -0.87608      7.86819         0.029153      0.021195     -0.000704
     -1.76146      0.11258      9.79738         0.002557      0.004597      0.025716
     -1.74886      1.33674      2.42824        -0.004293     -0.015388     -0.003602
     -1.72743      1.12717      7.36551         0.012321     -0.005259     -0.005400
     -1.06070      1.88378      4.90332         0.014302     -0.001958      0.028085
     -0.80534      3.52444      6.96385         0.004904      0.019287     -0.015314
     -0.73743     -1.33651      7.77789         0.016620     -0.007068      0.011232
     -0.53556     -1.05373     11.91299        -0.017859      0.017211     -0.016882
     -4.40461      1.91884      9.52660        -0.124424     -0.103611      0.013856
      0.73138     -3.49203      7.69167        -0.000773      0.063203      0.012923
      0.83360      5.57334      6.67895        -0.023194     -0.001803     -0.016602
      0.77037      1.11570      3.08507         0.023775     -0.022459     -0.001439
      0.86756     -1.86723      9.83776         0.007079      0.003798     -0.023129
      0.86770      1.43281      6.70216         0.010799     -0.012645     -0.002118
      1.47630     -4.92105      9.80681        -0.007054     -0.003253     -0.014060
      1.92690     -1.14045      7.54237         0.019429      0.014718     -0.013373
      1.94129     -0.50360      4.85949        -0.004328     -0.007732     -0.037109
     -2.08944      1.05729     12.22583         0.007298     -0.005783     -0.006601
     -5.85979     -1.31923      7.24362         0.007771      0.016314     -0.004000
     -1.76376      5.96111      7.17876         0.009885     -0.014757     -0.021696
      3.38424      1.20521      3.37773         0.008907      0.001362      0.005817
      3.68550      0.90776      6.61178        -0.031564     -0.022342      0.005447
      4.55060      3.39188      6.99789        -0.000745     -0.001357      0.006279
     -4.61332     -1.83364      8.15371         0.010494     -0.046893      0.006184
     -1.87571     -0.25724      8.20507        -0.019280      0.005817     -0.031899
     -1.87425     -0.31157     11.37122         0.019562     -0.018717      0.023157
     -0.67664      5.03912      6.39253         0.022628     -0.038902      0.015170
     -0.62021      1.96130      6.48064        -0.023942      0.034720     -0.029070
     -0.58081      1.96550      3.35097        -0.000498      0.030233      0.033266
      0.73095     -1.93366      8.22724        -0.032999     -0.056361     -0.002724
      0.75248     -1.94131     11.44516        -0.030148     -0.001723     -0.006581
      0.88327     -4.99497      8.30395        -0.010120     -0.018469      0.032254
      2.08564      0.24448      3.40308        -0.000240      0.016202      0.016266
      4.92617      1.87840      6.46841         0.007028      0.009036     -0.032405
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.25730492 eV

  ML energy  without entropy=     -319.25730492  ML energy(sigma->0) =     -319.25730492

      MLFF:  cpu time      0.0139: real time      0.0141
     LOOP+:  cpu time      0.0139: real time      0.0141

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.16250690


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




--------------------------------------- Ionic step      241  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.51477   -14.22728   -13.88304     1.12222    -1.00316    -0.27870
  in kB     -28.90367   -28.33119   -27.64570     2.23471    -1.99762    -0.55499
  external pressure =      -28.29 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283946.11 kB
  total pressure  = 283917.82 kB
  Total+kin. 36134.752  365547.909  450070.795  -56014.188  380492.550  -72235.942
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11544      0.23542      6.51486         0.019877      0.010028      0.005501
      0.38531     -4.17753      4.71508         0.038199      0.044296      0.006881
      1.24454     -2.36592      4.79904         0.020984      0.018063      0.013350
      0.30897     -2.03081      5.24944         0.010941      0.002765     -0.023733
      1.37258     -2.38809      3.71836         0.004570     -0.017559      0.022062
      2.04721     -2.70064      5.45337        -0.045824      0.015872     -0.008037
     -5.03080     -1.74329      9.72289        -0.007082      0.005290      0.017999
     -4.22793     -3.37831      7.80462        -0.002798      0.028816     -0.003432
     -3.33846     -0.87534      7.86843         0.061115      0.032502      0.000269
     -1.76162      0.11395      9.79696         0.002567     -0.002846      0.041198
     -1.74927      1.33651      2.42822         0.010710     -0.015916      0.005571
     -1.72710      1.12753      7.36501         0.011095     -0.021614      0.001192
     -1.06080      1.88413      4.90300         0.021100     -0.002011      0.032919
     -0.80483      3.52413      6.96360         0.005582      0.039057     -0.014182
     -0.73732     -1.33666      7.77838         0.030670     -0.014767      0.011988
     -0.53503     -1.05333     11.91271        -0.024248      0.019245     -0.026237
     -4.40840      1.91977      9.52983        -0.073497     -0.053707      0.020368
      0.73184     -3.49247      7.69155        -0.003880      0.090651      0.013403
      0.83432      5.57275      6.67875        -0.042751     -0.007680     -0.020610
      0.77033      1.11472      3.08483         0.007976     -0.011747     -0.003102
      0.86835     -1.86687      9.83729         0.009220      0.001198      0.007039
      0.86809      1.43259      6.70173         0.014236     -0.013895     -0.000146
      1.47643     -4.92101      9.80712        -0.010501     -0.002986     -0.032380
      1.92717     -1.14125      7.54184         0.032708      0.026797     -0.020098
      1.94139     -0.50418      4.85904        -0.002573     -0.005889     -0.030577
     -2.08983      1.05731     12.22540         0.007559     -0.002900     -0.000818
     -5.85949     -1.31950      7.24373         0.007990      0.017527     -0.004574
     -1.76341      5.96087      7.17848         0.010533     -0.017003     -0.028114
      3.38414      1.20496      3.37784         0.023486      0.011035      0.006129
      3.68567      0.90739      6.61200        -0.023497     -0.014245      0.004661
      4.55070      3.39188      6.99784        -0.001674      0.002038      0.005822
     -4.61289     -1.83369      8.15361         0.010986     -0.066121     -0.002815
     -1.87510     -0.25707      8.20501        -0.045046      0.014177     -0.040465
     -1.87455     -0.31140     11.37098         0.044610     -0.021743      0.014651
     -0.67660      5.03905      6.39199         0.040458     -0.050894      0.032929
     -0.61959      1.96140      6.48062        -0.034601      0.030935     -0.045581
     -0.58077      1.96529      3.35062         0.005525      0.029424      0.033819
      0.73191     -1.93367      8.22747        -0.063209     -0.071678     -0.020357
      0.75309     -1.94144     11.44507        -0.043842      0.007706     -0.013595
      0.88338     -4.99474      8.30382        -0.013789     -0.039141      0.047826
      2.08585      0.24426      3.40254        -0.003072      0.008731      0.029498
      4.92636      1.87853      6.46855        -0.010811     -0.001814     -0.036224
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.25753065 eV

  ML energy  without entropy=     -319.25753065  ML energy(sigma->0) =     -319.25753065

      MLFF:  cpu time      0.0125: real time      0.0179
     LOOP+:  cpu time      0.0125: real time      0.0179

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.09771098


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




--------------------------------------- Ionic step      242  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.53675   -14.25364   -13.90167     1.09392    -1.02556    -0.28568
  in kB     -28.94745   -28.38368   -27.68280     2.17836    -2.04223    -0.56889
  external pressure =      -28.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283946.11 kB
  total pressure  = 283917.77 kB
  Total+kin. 36134.708  365547.857  450070.758  -56014.244  380492.505  -72235.956
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11543      0.23540      6.51424         0.019899      0.009422     -0.002429
      0.38602     -4.17455      4.71564         0.051065      0.090639      0.011946
      1.24149     -2.37397      4.79860        -0.019242     -0.078661      0.010884
      0.30893     -2.03091      5.24934         0.009277      0.003806     -0.023600
      1.37259     -2.38822      3.71805         0.003923     -0.019978      0.019547
      2.04704     -2.70113      5.45335        -0.047758      0.010271     -0.007241
     -5.03079     -1.74324      9.72292        -0.006900      0.006052      0.018296
     -4.22796     -3.37827      7.80462        -0.003014      0.029226     -0.003593
     -3.33852     -0.87518      7.86852         0.060481      0.033889      0.001059
     -1.76171      0.11409      9.79697         0.001926     -0.001560      0.041246
     -1.74925      1.33655      2.42823         0.010982     -0.015390      0.005666
     -1.72722      1.12766      7.36512         0.009812     -0.020392      0.002360
     -1.06081      1.88413      4.90299         0.020973     -0.002124      0.032821
     -0.80493      3.52412      6.96362         0.004565      0.038907     -0.014171
     -0.73735     -1.33668      7.77839         0.030429     -0.015269      0.011808
     -0.53502     -1.05332     11.91270        -0.024010      0.019350     -0.026244
     -4.40653      1.92150      9.52997        -0.052811     -0.039949      0.022006
      0.73190     -3.49243      7.69132        -0.003292      0.090973      0.010748
      0.83433      5.57274      6.67874        -0.042566     -0.007910     -0.020781
      0.77033      1.11489      3.08439         0.007966     -0.009967     -0.008109
      0.86833     -1.86688      9.83730         0.009059      0.001046      0.007095
      0.86807      1.43274      6.70210         0.013889     -0.012394      0.004042
      1.47646     -4.92096      9.80711        -0.010118     -0.002379     -0.032659
      1.92717     -1.14123      7.54182         0.032717      0.026503     -0.020765
      1.94202     -0.50167      4.85927         0.005866      0.023505     -0.029155
     -2.08981      1.05741     12.22527         0.007871     -0.001855     -0.002354
     -5.85948     -1.31947      7.24375         0.008100      0.017901     -0.004404
     -1.76349      5.96079      7.17873         0.009694     -0.017633     -0.025841
      3.38429      1.20525      3.37716         0.025195      0.014934     -0.002563
      3.68577      0.90745      6.61234        -0.022385     -0.013537      0.008834
      4.55074      3.39192      6.99785        -0.001214      0.002418      0.005916
     -4.61289     -1.83370      8.15364         0.010918     -0.066366     -0.002484
     -1.87508     -0.25705      8.20502        -0.044699      0.014095     -0.040519
     -1.87456     -0.31143     11.37101         0.044638     -0.022192      0.014991
     -0.67668      5.03914      6.39210         0.039448     -0.049970      0.034229
     -0.61948      1.96137      6.48060        -0.033280      0.030448     -0.045850
     -0.58065      1.96524      3.35059         0.007029      0.028701      0.033592
      0.73198     -1.93359      8.22748        -0.062348     -0.070656     -0.020299
      0.75310     -1.94144     11.44508        -0.043641      0.007651     -0.013466
      0.88334     -4.99475      8.30382        -0.014499     -0.039431      0.047782
      2.08587      0.24442      3.40318        -0.002731      0.010162      0.037558
      4.92633      1.87850      6.46858        -0.011213     -0.002285     -0.035900
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.25782301 eV

  ML energy  without entropy=     -319.25782301  ML energy(sigma->0) =     -319.25782301

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10471728
    curvature along the dimer direction:  -12.2655
    trial alpha (deg):    3.4358


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




--------------------------------------- Ionic step      243  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.58043   -14.29147   -13.90448     1.05169    -1.03076    -0.29292
  in kB     -29.03443   -28.45902   -27.68839     2.09425    -2.05258    -0.58329
  external pressure =      -28.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283114.23 kB
  total pressure  = 283085.84 kB
  Total+kin. 32603.865  373401.235  443252.423  -49640.045  381333.856  -62976.347
  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)
 -----------------------------------------------------------------------------------
      2.11543      0.23538      6.51423         0.019752      0.009210     -0.002788
      0.38619     -4.17416      4.71557        -0.003675      0.036862      0.007334
      1.24138     -2.37387      4.79872        -0.014529     -0.081820      0.006597
      0.30888     -2.03082      5.24940         0.007250      0.004674     -0.022410
      1.37256     -2.38826      3.71811         0.003395     -0.018993      0.022054
      2.04705     -2.70111      5.45339        -0.049741      0.011251     -0.007915
     -5.03079     -1.74323      9.72292        -0.006896      0.005826      0.018319
     -4.22795     -3.37827      7.80461        -0.003040      0.029127     -0.003573
     -3.33852     -0.87520      7.86851         0.060765      0.034032      0.001016
     -1.76169      0.11408      9.79697         0.002103     -0.001552      0.041265
     -1.74925      1.33655      2.42823         0.010915     -0.015395      0.005619
     -1.72721      1.12765      7.36511         0.009846     -0.020099      0.002345
     -1.06081      1.88413      4.90299         0.020899     -0.002109      0.033019
     -0.80492      3.52412      6.96361         0.004292      0.038636     -0.013829
     -0.73734     -1.33669      7.77838         0.030386     -0.015229      0.011753
     -0.53501     -1.05332     11.91271        -0.024016      0.019389     -0.026225
     -4.40662      1.92119      9.52996         0.001462      0.013337      0.027610
      0.73190     -3.49243      7.69132        -0.003162      0.091301      0.010524
      0.83434      5.57274      6.67873        -0.042511     -0.007942     -0.020766
      0.77033      1.11488      3.08441         0.008031     -0.010003     -0.008009
      0.86833     -1.86688      9.83729         0.009069      0.001106      0.007050
      0.86807      1.43273      6.70209         0.014157     -0.012582      0.004025
      1.47646     -4.92096      9.80710        -0.010171     -0.002437     -0.032652
      1.92717     -1.14125      7.54181         0.032923      0.026810     -0.020926
      1.94205     -0.50173      4.85921         0.006051      0.024494     -0.027101
     -2.08980      1.05740     12.22527         0.007977     -0.001869     -0.002532
     -5.85948     -1.31947      7.24375         0.008032      0.017811     -0.004483
     -1.76348      5.96080      7.17870         0.009423     -0.017615     -0.025446
      3.38428      1.20527      3.37715         0.024640      0.014506     -0.002411
      3.68577      0.90745      6.61234        -0.022505     -0.013651      0.008800
      4.55074      3.39192      6.99785        -0.001222      0.002411      0.005906
     -4.61289     -1.83371      8.15364         0.010916     -0.066368     -0.002458
     -1.87507     -0.25706      8.20501        -0.044872      0.013856     -0.040488
     -1.87455     -0.31143     11.37101         0.044513     -0.022275      0.014977
     -0.67668      5.03913      6.39210         0.039758     -0.049745      0.033783
     -0.61948      1.96137      6.48060        -0.033306      0.030416     -0.046188
     -0.58065      1.96524      3.35060         0.007128      0.028739      0.033446
      0.73198     -1.93359      8.22747        -0.062510     -0.070965     -0.020052
      0.75310     -1.94144     11.44508        -0.043561      0.007611     -0.013439
      0.88333     -4.99476      8.30382        -0.014382     -0.039382      0.047909
      2.08587      0.24440      3.40318        -0.002577      0.010759      0.036258
      4.92633      1.87849      6.46857        -0.011007     -0.002137     -0.035918
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.25785348 eV

  ML energy  without entropy=     -319.25785348  ML energy(sigma->0) =     -319.25785348

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

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.09667280
    alpha smaller than MINROT, no rotation 


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




--------------------------------------- Ionic step      244  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.69929   -14.32359   -13.88809     0.95141    -1.02233    -0.21015
  in kB     -29.27111   -28.52298   -27.65576     1.89458    -2.03580    -0.41848
  external pressure =      -28.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283946.11 kB
  total pressure  = 283917.63 kB
  Total+kin. 36134.384  365547.717  450070.785  -56014.528  380492.512  -72235.805
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11578      0.23550      6.51498         0.003800     -0.001946     -0.000376
      0.38502     -4.17648      4.71616        -0.134055     -0.124003     -0.011000
      1.24443     -2.36613      4.79919        -0.000021      0.021966      0.000003
      0.30840     -2.03031      5.24836         0.014489      0.002136     -0.023375
      1.37331     -2.38863      3.71859         0.004973     -0.017819      0.022124
      2.04607     -2.70035      5.45407        -0.030940      0.010835      0.004565
     -5.03071     -1.74357      9.72305        -0.001131     -0.001172      0.004033
     -4.22771     -3.37804      7.80422         0.003979     -0.003159     -0.004458
     -3.33787     -0.87466      7.86853         0.009911     -0.001752     -0.002786
     -1.76164      0.11437      9.79736         0.003177     -0.008324      0.013388
     -1.74926      1.33623      2.42829         0.012086     -0.002769      0.007196
     -1.72686      1.12737      7.36487         0.016062     -0.003905     -0.011475
     -1.06055      1.88422      4.90332         0.014853      0.001280      0.005826
     -0.80460      3.52454      6.96333         0.002791     -0.002345     -0.002522
     -0.73688     -1.33691      7.77869        -0.001113      0.003829      0.010279
     -0.53518     -1.05295     11.91228        -0.003311      0.004073     -0.014124
     -4.41043      1.91951      9.53115         0.100630      0.115815      0.038939
      0.73195     -3.49142      7.69166        -0.001650      0.004212      0.014836
      0.83400      5.57246      6.67841        -0.004986      0.006767     -0.015347
      0.77043      1.11427      3.08467        -0.011993      0.007486      0.000289
      0.86872     -1.86674      9.83723         0.006516     -0.001298      0.006590
      0.86841      1.43235      6.70162        -0.016334      0.003949     -0.005615
      1.47633     -4.92104      9.80680        -0.003588     -0.001817     -0.011263
      1.92769     -1.14115      7.54141        -0.001210     -0.001224      0.002997
      1.94144     -0.50424      4.85851        -0.000190     -0.005601     -0.012212
     -2.08985      1.05729     12.22525         0.001014      0.002757      0.009970
     -5.85929     -1.31936      7.24371         0.002567      0.006975     -0.005034
     -1.76316      5.96056      7.17804         0.007856     -0.000326     -0.009020
      3.38443      1.20505      3.37790         0.007769      0.006273      0.007056
      3.68543      0.90710      6.61216         0.006691      0.004821     -0.000120
      4.55071      3.39192      6.99790        -0.002680     -0.000896      0.002063
     -4.61261     -1.83457      8.15354         0.010072     -0.007763      0.004914
     -1.87549     -0.25683      8.20446        -0.003500      0.007246     -0.003043
     -1.87407     -0.31163     11.37110         0.004006     -0.011669      0.001927
     -0.67606      5.03837      6.39225         0.019724     -0.011941      0.013465
     -0.61983      1.96184      6.48001        -0.000795      0.011649     -0.007218
     -0.58068      1.96561      3.35094         0.008100      0.008988      0.013739
      0.73140     -1.93461      8.22728        -0.011496     -0.002486     -0.020888
      0.75271     -1.94137     11.44486        -0.020054      0.011922     -0.009016
      0.88323     -4.99518      8.30440        -0.004764     -0.007032     -0.000716
      2.08588      0.24432      3.40280         0.006773     -0.011458      0.001016
      4.92628      1.87854      6.46812        -0.014026     -0.012273     -0.015606
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.25809534 eV

  ML energy  without entropy=     -319.25809534  ML energy(sigma->0) =     -319.25809534

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

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.18294434


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




--------------------------------------- Ionic step      245  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.69011   -14.31884   -13.88786     0.95992    -1.02138    -0.21359
  in kB     -29.25284   -28.51352   -27.65529     1.91152    -2.03391    -0.42532
  external pressure =      -28.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283946.11 kB
  total pressure  = 283917.64 kB
  Total+kin. 36134.403  365547.727  450070.786  -56014.511  380492.514  -72235.812
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11577      0.23549      6.51497         0.004605     -0.001348     -0.000083
      0.38503     -4.17653      4.71610        -0.125488     -0.115634     -0.010116
      1.24443     -2.36612      4.79919         0.001030      0.021769      0.000672
      0.30843     -2.03033      5.24842         0.014309      0.002168     -0.023392
      1.37327     -2.38860      3.71858         0.004953     -0.017806      0.022120
      2.04613     -2.70037      5.45404        -0.031683      0.011088      0.003935
     -5.03071     -1.74356      9.72305        -0.001429     -0.000849      0.004732
     -4.22773     -3.37805      7.80424         0.003639     -0.001556     -0.004406
     -3.33790     -0.87469      7.86852         0.012473     -0.000039     -0.002631
     -1.76164      0.11435      9.79734         0.003146     -0.008051      0.014775
     -1.74926      1.33624      2.42828         0.012017     -0.003427      0.007114
     -1.72687      1.12738      7.36488         0.015814     -0.004791     -0.010841
     -1.06057      1.88422      4.90331         0.015166      0.001116      0.007185
     -0.80461      3.52452      6.96334         0.002931     -0.000269     -0.003107
     -0.73690     -1.33689      7.77868         0.000476      0.002899      0.010365
     -0.53517     -1.05297     11.91230        -0.004361      0.004833     -0.014731
     -4.41033      1.91952      9.53108         0.091968      0.107386      0.038019
      0.73194     -3.49147      7.69166        -0.001761      0.008540      0.014773
      0.83402      5.57248      6.67843        -0.006875      0.006045     -0.015611
      0.77042      1.11429      3.08468        -0.010995      0.006525      0.000119
      0.86870     -1.86675      9.83723         0.006651     -0.001173      0.006613
      0.86839      1.43236      6.70163        -0.014809      0.003058     -0.005342
      1.47634     -4.92104      9.80682        -0.003935     -0.001876     -0.012321
      1.92767     -1.14116      7.54143         0.000479      0.000173      0.001847
      1.94144     -0.50424      4.85854        -0.000309     -0.005614     -0.013131
     -2.08985      1.05729     12.22525         0.001341      0.002474      0.009430
     -5.85930     -1.31937      7.24371         0.002837      0.007502     -0.005011
     -1.76317      5.96057      7.17807         0.007990     -0.001158     -0.009973
      3.38441      1.20505      3.37790         0.008556      0.006512      0.007010
      3.68544      0.90711      6.61215         0.005181      0.003867      0.000119
      4.55071      3.39191      6.99790        -0.002630     -0.000750      0.002251
     -4.61262     -1.83453      8.15354         0.010123     -0.010684      0.004525
     -1.87547     -0.25684      8.20449        -0.005581      0.007591     -0.004912
     -1.87409     -0.31162     11.37110         0.006039     -0.012176      0.002565
     -0.67609      5.03841      6.39224         0.020762     -0.013894      0.014441
     -0.61982      1.96181      6.48004        -0.002483      0.012613     -0.009141
     -0.58068      1.96559      3.35093         0.007971      0.010010      0.014744
      0.73143     -1.93457      8.22729        -0.014075     -0.005954     -0.020871
      0.75273     -1.94138     11.44487        -0.021242      0.011712     -0.009245
      0.88324     -4.99516      8.30437        -0.005216     -0.008630      0.001711
      2.08588      0.24431      3.40279         0.006281     -0.010451      0.002440
      4.92628      1.87854      6.46814        -0.013865     -0.011750     -0.016637
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.25809726 eV

  ML energy  without entropy=     -319.25809726  ML energy(sigma->0) =     -319.25809726

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

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.17094052


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




--------------------------------------- Ionic step      246  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.71202   -14.34598   -13.90631     0.93137    -1.04383    -0.22057
  in kB     -29.29647   -28.56756   -27.69204     1.85467    -2.07861    -0.43922
  external pressure =      -28.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283946.11 kB
  total pressure  = 283917.59 kB
  Total+kin. 36134.359  365547.673  450070.749  -56014.568  380492.469  -72235.826
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11576      0.23547      6.51436         0.004640     -0.001974     -0.008072
      0.38574     -4.17355      4.71666        -0.112346     -0.069473     -0.005176
      1.24138     -2.37417      4.79874        -0.039421     -0.075212     -0.001635
      0.30839     -2.03043      5.24831         0.012718      0.003201     -0.023298
      1.37328     -2.38873      3.71826         0.004300     -0.020247      0.019583
      2.04595     -2.70085      5.45403        -0.033597      0.005613      0.004720
     -5.03071     -1.74351      9.72308        -0.001248     -0.000088      0.005027
     -4.22775     -3.37801      7.80424         0.003427     -0.001150     -0.004571
     -3.33796     -0.87454      7.86860         0.011848      0.001347     -0.001845
     -1.76174      0.11449      9.79736         0.002512     -0.006777      0.014832
     -1.74924      1.33629      2.42830         0.012287     -0.002903      0.007208
     -1.72699      1.12752      7.36499         0.014529     -0.003580     -0.009678
     -1.06057      1.88421      4.90330         0.015038      0.001003      0.007089
     -0.80471      3.52451      6.96336         0.001916     -0.000411     -0.003102
     -0.73693     -1.33691      7.77869         0.000239      0.002388      0.010178
     -0.53516     -1.05296     11.91229        -0.004121      0.004938     -0.014738
     -4.40846      1.92126      9.53123         0.112524      0.121539      0.039741
      0.73200     -3.49143      7.69143        -0.001182      0.008920      0.012137
      0.83403      5.57246      6.67842        -0.006692      0.005813     -0.015784
      0.77042      1.11446      3.08424        -0.011002      0.008299     -0.004886
      0.86869     -1.86676      9.83724         0.006489     -0.001326      0.006670
      0.86836      1.43251      6.70200        -0.015169      0.004559     -0.001162
      1.47637     -4.92098      9.80680        -0.003552     -0.001270     -0.012600
      1.92767     -1.14114      7.54141         0.000476     -0.000127      0.001180
      1.94206     -0.50172      4.85877         0.008110      0.023750     -0.011565
     -2.08983      1.05738     12.22512         0.001659      0.003512      0.007904
     -5.85929     -1.31934      7.24373         0.002947      0.007877     -0.004841
     -1.76326      5.96050      7.17832         0.007155     -0.001838     -0.007732
      3.38456      1.20534      3.37722         0.010254      0.010413     -0.001690
      3.68554      0.90717      6.61249         0.006277      0.004571      0.004292
      4.55075      3.39195      6.99791        -0.002171     -0.000370      0.002345
     -4.61263     -1.83454      8.15358         0.010045     -0.010929      0.004859
     -1.87545     -0.25682      8.20449        -0.005234      0.007507     -0.004975
     -1.87410     -0.31165     11.37113         0.006061     -0.012619      0.002899
     -0.67617      5.03849      6.39235         0.019760     -0.012985      0.015743
     -0.61972      1.96178      6.48002        -0.001145      0.012125     -0.009401
     -0.58056      1.96554      3.35090         0.009488      0.009280      0.014512
      0.73149     -1.93448      8.22730        -0.013206     -0.004958     -0.020832
      0.75274     -1.94138     11.44488        -0.021041      0.011655     -0.009115
      0.88319     -4.99517      8.30438        -0.005904     -0.008937      0.001679
      2.08590      0.24447      3.40343         0.006606     -0.008906      0.010414
      4.92625      1.87851      6.46817        -0.014275     -0.012229     -0.016312
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.25841837 eV

  ML energy  without entropy=     -319.25841837  ML energy(sigma->0) =     -319.25841837

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

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.17033164
    curvature along the dimer direction:  -12.2915
    trial alpha (deg):    3.3888


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




--------------------------------------- Ionic step      247  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.75440   -14.38329   -13.90976     0.88970    -1.04864    -0.22766
  in kB     -29.38086   -28.64185   -27.69890     1.77168    -2.08819    -0.45336
  external pressure =      -28.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283095.31 kB
  total pressure  = 283066.73 kB
  Total+kin. 32037.745  373724.952  443437.504  -49129.377  381727.702  -62540.239
  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)
 -----------------------------------------------------------------------------------
      2.11576      0.23546      6.51434         0.004455     -0.002187     -0.008381
      0.38592     -4.17317      4.71658        -0.165991     -0.122145     -0.009560
      1.24127     -2.37407      4.79887        -0.034295     -0.078414     -0.006441
      0.30835     -2.03034      5.24837         0.010388      0.004133     -0.021952
      1.37325     -2.38876      3.71832         0.003727     -0.019254      0.022363
      2.04596     -2.70083      5.45406        -0.035580      0.006543      0.004087
     -5.03070     -1.74350      9.72307        -0.001240     -0.000314      0.005049
     -4.22775     -3.37802      7.80423         0.003403     -0.001247     -0.004549
     -3.33796     -0.87456      7.86859         0.012110      0.001476     -0.001886
     -1.76172      0.11447      9.79735         0.002685     -0.006758      0.014822
     -1.74924      1.33629      2.42829         0.012234     -0.002908      0.007165
     -1.72698      1.12750      7.36498         0.014565     -0.003269     -0.009695
     -1.06057      1.88421      4.90330         0.014974      0.001018      0.007275
     -0.80470      3.52451      6.96335         0.001644     -0.000722     -0.002751
     -0.73693     -1.33692      7.77867         0.000179      0.002439      0.010128
     -0.53515     -1.05296     11.91230        -0.004140      0.004987     -0.014719
     -4.40856      1.92096      9.53123         0.165668      0.173734      0.045159
      0.73200     -3.49144      7.69143        -0.001044      0.009062      0.011911
      0.83403      5.57246      6.67841        -0.006627      0.005792     -0.015768
      0.77042      1.11445      3.08426        -0.011001      0.008312     -0.004820
      0.86869     -1.86676      9.83724         0.006496     -0.001268      0.006620
      0.86836      1.43250      6.70198        -0.014859      0.004358     -0.001169
      1.47637     -4.92099      9.80680        -0.003603     -0.001332     -0.012588
      1.92767     -1.14116      7.54139         0.000696      0.000196      0.001020
      1.94209     -0.50179      4.85872         0.008300      0.024876     -0.009871
     -2.08983      1.05738     12.22512         0.001761      0.003509      0.007728
     -5.85929     -1.31934      7.24373         0.002880      0.007790     -0.004918
     -1.76325      5.96051      7.17828         0.006842     -0.001711     -0.007248
      3.38456      1.20535      3.37721         0.009774      0.010040     -0.001548
      3.68554      0.90717      6.61249         0.006198      0.004481      0.004260
      4.55075      3.39195      6.99791        -0.002176     -0.000387      0.002334
     -4.61263     -1.83454      8.15357         0.010060     -0.010935      0.004880
     -1.87544     -0.25683      8.20449        -0.005384      0.007253     -0.004933
     -1.87409     -0.31165     11.37112         0.005950     -0.012735      0.002897
     -0.67617      5.03849      6.39235         0.020082     -0.012752      0.015267
     -0.61971      1.96178      6.48002        -0.001205      0.012099     -0.009753
     -0.58056      1.96554      3.35091         0.009533      0.009341      0.014384
      0.73150     -1.93448      8.22729        -0.013373     -0.005173     -0.020537
      0.75274     -1.94138     11.44488        -0.020964      0.011616     -0.009102
      0.88319     -4.99518      8.30437        -0.005820     -0.008809      0.001771
      2.08590      0.24446      3.40343         0.006779     -0.008656      0.009388
      4.92625      1.87851      6.46817        -0.014081     -0.012079     -0.016317
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.25829752 eV

  ML energy  without entropy=     -319.25829752  ML energy(sigma->0) =     -319.25829752

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.24427186
    alpha smaller than MINROT, no rotation 


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




--------------------------------------- Ionic step      248  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.70150   -14.27822   -13.88198     0.93820    -1.02982    -0.14150
  in kB     -29.27551   -28.43263   -27.64359     1.86827    -2.05071    -0.28178
  external pressure =      -28.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283946.11 kB
  total pressure  = 283917.66 kB
  Total+kin. 36134.380  365547.808  450070.797  -56014.555  380492.497  -72235.669
  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)
 -----------------------------------------------------------------------------------
      2.11612      0.23556      6.51506        -0.012720     -0.011270     -0.004881
      0.38394     -4.17620      4.71707        -0.114108     -0.105260     -0.008983
      1.24421     -2.36648      4.79932        -0.017431      0.025519     -0.012817
      0.30799     -2.02985      5.24724         0.012237      0.003527     -0.020748
      1.37399     -2.38923      3.71892         0.005570     -0.018548      0.017897
      2.04483     -2.70004      5.45473        -0.014494      0.003905      0.018256
     -5.03064     -1.74383      9.72323         0.005678     -0.007282     -0.007537
     -4.22750     -3.37781      7.80384         0.010910     -0.031170     -0.005244
     -3.33726     -0.87404      7.86859        -0.039486     -0.033684     -0.005270
     -1.76165      0.11470      9.79783         0.002754     -0.012642     -0.016363
     -1.74917      1.33596      2.42840         0.008873      0.011028      0.006087
     -1.72654      1.12720      7.36468         0.018688      0.012184     -0.021788
     -1.06023      1.88431      4.90366         0.007609      0.004811     -0.020263
     -0.80438      3.52491      6.96307         0.000680     -0.040269      0.009243
     -0.73649     -1.33710      7.77904        -0.031726      0.021556      0.007818
     -0.53533     -1.05258     11.91179         0.015763     -0.010083     -0.000230
     -4.41155      1.92008      9.53259         0.084075      0.099276      0.037086
      0.73203     -3.49043      7.69185        -0.000109     -0.078241      0.014816
      0.83366      5.57224      6.67800         0.032495      0.019751     -0.008776
      0.77044      1.11391      3.08452        -0.022351      0.020410      0.004296
      0.86910     -1.86663      9.83722         0.003184     -0.003269     -0.001246
      0.86858      1.43216      6.70151        -0.038587      0.017508     -0.010558
      1.47622     -4.92107      9.80643         0.003230     -0.001076      0.011354
      1.92816     -1.14107      7.54103        -0.031601     -0.025513      0.022417
      1.94151     -0.50423      4.85796         0.001597     -0.007921      0.008128
     -2.08986      1.05729     12.22516        -0.004214      0.004277      0.017315
     -5.85909     -1.31918      7.24366        -0.002453     -0.004163     -0.004450
     -1.76289      5.96027      7.17760         0.005933      0.015466      0.009362
      3.38475      1.20518      3.37798        -0.012096     -0.001373      0.007588
      3.68525      0.90686      6.61232         0.028474      0.017783     -0.004397
      4.55071      3.39194      6.99797        -0.003735     -0.003458     -0.002672
     -4.61229     -1.83543      8.15351         0.005505      0.048002      0.010443
     -1.87587     -0.25656      8.20394         0.037145      0.001435      0.033603
     -1.87360     -0.31192     11.37123        -0.035673      0.003527     -0.008963
     -0.67545      5.03768      6.39259        -0.004895      0.026159     -0.008800
     -0.62006      1.96231      6.47941         0.029484     -0.007877      0.030027
     -0.58054      1.96595      3.35133         0.007198     -0.011301     -0.007916
      0.73085     -1.93548      8.22697         0.037791      0.061873     -0.013159
      0.75223     -1.94124     11.44462         0.008926      0.011326     -0.002149
      0.88306     -4.99563      8.30493         0.005855      0.025428     -0.046340
      2.08595      0.24430      3.40308         0.012968     -0.024136     -0.029645
      4.92611      1.87848      6.46762        -0.006942     -0.016216      0.007456
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.25809981 eV

  ML energy  without entropy=     -319.25809981  ML energy(sigma->0) =     -319.25809981

      MLFF:  cpu time      0.0098: real time      0.0161
     LOOP+:  cpu time      0.0098: real time      0.0161

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.15550269


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




--------------------------------------- Ionic step      249  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.69628   -14.29781   -13.88492     0.94850    -1.02581    -0.17582
  in kB     -29.26512   -28.47165   -27.64943     1.88877    -2.04272    -0.35011
  external pressure =      -28.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283946.11 kB
  total pressure  = 283917.65 kB
  Total+kin. 36134.390  365547.769  450070.791  -56014.534  380492.505  -72235.737
  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)
 -----------------------------------------------------------------------------------
      2.11595      0.23553      6.51502        -0.004469     -0.006549     -0.002599
      0.38446     -4.17636      4.71661        -0.119522     -0.110195     -0.009519
      1.24432     -2.36631      4.79925        -0.008635      0.023733     -0.006391
      0.30820     -2.03008      5.24780         0.013215      0.002882     -0.022001
      1.37365     -2.38893      3.71876         0.005276     -0.018194      0.019902
      2.04544     -2.70019      5.45440        -0.022676      0.007321      0.011432
     -5.03068     -1.74370      9.72314         0.002296     -0.004218     -0.001697
     -4.22761     -3.37793      7.80403         0.007443     -0.017053     -0.004839
     -3.33757     -0.87435      7.86856        -0.014749     -0.017669     -0.004004
     -1.76165      0.11453      9.79760         0.002940     -0.010461     -0.001564
     -1.74921      1.33610      2.42834         0.010366      0.004151      0.006575
     -1.72669      1.12729      7.36478         0.017317      0.004101     -0.016574
     -1.06039      1.88427      4.90349         0.011211      0.003055     -0.007176
     -0.80449      3.52472      6.96320         0.001756     -0.021198      0.003355
     -0.73669     -1.33700      7.77887        -0.016397      0.012675      0.009036
     -0.53526     -1.05277     11.91203         0.006163     -0.002973     -0.007139
     -4.41097      1.91981      9.53187         0.087829      0.103133      0.037528
      0.73199     -3.49093      7.69176        -0.000894     -0.036905      0.014836
      0.83383      5.57236      6.67820         0.013746      0.013224     -0.012031
      0.77043      1.11409      3.08460        -0.016948      0.013801      0.002307
      0.86891     -1.86668      9.83722         0.004834     -0.002271      0.002493
      0.86849      1.43226      6.70157        -0.027281      0.010633     -0.008075
      1.47628     -4.92105      9.80661        -0.000187     -0.001460      0.000073
      1.92792     -1.14111      7.54122        -0.016368     -0.013308      0.012650
      1.94147     -0.50423      4.85824         0.000691     -0.006815     -0.001996
     -2.08986      1.05729     12.22521        -0.001571      0.003419      0.013560
     -5.85919     -1.31927      7.24369         0.000059      0.001386     -0.004720
     -1.76302      5.96042      7.17782         0.006910      0.007564      0.000167
      3.38459      1.20512      3.37794        -0.002258      0.002382      0.007313
      3.68534      0.90698      6.61224         0.017382      0.011157     -0.002247
      4.55071      3.39193      6.99794        -0.003209     -0.002169     -0.000328
     -4.61245     -1.83500      8.15353         0.007730      0.020056      0.007614
     -1.87568     -0.25669      8.20420         0.016788      0.004356      0.015282
     -1.87383     -0.31178     11.37117        -0.015801     -0.003963     -0.003467
     -0.67575      5.03802      6.39243         0.007326      0.007070      0.002271
     -0.61995      1.96207      6.47971         0.014278      0.001870      0.011358
     -0.58061      1.96578      3.35114         0.007564     -0.001158      0.002869
      0.73113     -1.93505      8.22712         0.013139      0.029543     -0.016879
      0.75247     -1.94131     11.44474        -0.005426      0.011515     -0.005522
      0.88315     -4.99541      8.30467         0.000576      0.009261     -0.023472
      2.08592      0.24431      3.40294         0.009787     -0.017637     -0.014373
      4.92619      1.87851      6.46787        -0.010231     -0.014092     -0.004010
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.25819806 eV

  ML energy  without entropy=     -319.25819806  ML energy(sigma->0) =     -319.25819806

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

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.16284692


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




--------------------------------------- Ionic step      250  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.71830   -14.32501   -13.90330     0.91994    -1.04824    -0.18276
  in kB     -29.30897   -28.52580   -27.68603     1.83190    -2.08739    -0.36393
  external pressure =      -28.51 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283946.11 kB
  total pressure  = 283917.61 kB
  Total+kin. 36134.347  365547.714  450070.755  -56014.591  380492.460  -72235.751
  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)
 -----------------------------------------------------------------------------------
      2.11594      0.23551      6.51440        -0.004426     -0.007189     -0.010619
      0.38517     -4.17337      4.71717        -0.106310     -0.063964     -0.004591
      1.24127     -2.37436      4.79881        -0.049207     -0.073333     -0.008602
      0.30816     -2.03018      5.24770         0.011699      0.003911     -0.021940
      1.37365     -2.38906      3.71845         0.004622     -0.020638      0.017372
      2.04527     -2.70068      5.45439        -0.024590      0.001924      0.012201
     -5.03067     -1.74365      9.72318         0.002475     -0.003456     -0.001404
     -4.22763     -3.37788      7.80403         0.007233     -0.016651     -0.005006
     -3.33763     -0.87420      7.86864        -0.015371     -0.016282     -0.003218
     -1.76174      0.11467      9.79761         0.002309     -0.009191     -0.001502
     -1.74919      1.33614      2.42835         0.010635      0.004673      0.006667
     -1.72682      1.12742      7.36489         0.016030      0.005308     -0.015412
     -1.06040      1.88426      4.90349         0.011083      0.002942     -0.007271
     -0.80459      3.52472      6.96322         0.000743     -0.021336      0.003355
     -0.73672     -1.33702      7.77888        -0.016633      0.012161      0.008848
     -0.53524     -1.05276     11.91203         0.006405     -0.002868     -0.007147
     -4.40909      1.92154      9.53202         0.108368      0.117259      0.039238
      0.73205     -3.49088      7.69153        -0.000321     -0.036495      0.012205
      0.83384      5.57234      6.67820         0.013929      0.012992     -0.012207
      0.77043      1.11426      3.08416        -0.016956      0.015575     -0.002695
      0.86889     -1.86670      9.83723         0.004673     -0.002423      0.002550
      0.86846      1.43240      6.70193        -0.027649      0.012135     -0.003902
      1.47631     -4.92100      9.80660         0.000195     -0.000855     -0.000205
      1.92792     -1.14109      7.54120        -0.016377     -0.013609      0.011985
      1.94210     -0.50172      4.85846         0.009096      0.022515     -0.000337
     -2.08984      1.05738     12.22507        -0.001251      0.004455      0.012036
     -5.85918     -1.31924      7.24370         0.000169      0.001761     -0.004548
     -1.76311      5.96034      7.17807         0.006080      0.006862      0.002387
      3.38474      1.20541      3.37726        -0.000568      0.006283     -0.001389
      3.68544      0.90703      6.61258         0.018468      0.011857      0.001925
      4.55075      3.39196      6.99795        -0.002750     -0.001789     -0.000234
     -4.61245     -1.83501      8.15356         0.007648      0.019815      0.007951
     -1.87566     -0.25668      8.20421         0.017135      0.004269      0.015213
     -1.87384     -0.31181     11.37119        -0.015780     -0.004406     -0.003136
     -0.67584      5.03811      6.39254         0.006326      0.007971      0.003578
     -0.61984      1.96204      6.47969         0.015625      0.001384      0.011102
     -0.58049      1.96573      3.35112         0.009087     -0.001891      0.002637
      0.73119     -1.93496      8.22713         0.014013      0.030524     -0.016850
      0.75248     -1.94131     11.44475        -0.005226      0.011458     -0.005392
      0.88310     -4.99542      8.30467        -0.000096      0.008946     -0.023494
      2.08594      0.24447      3.40358         0.010108     -0.016030     -0.006463
      4.92616      1.87847      6.46790        -0.010644     -0.014574     -0.003685
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.25853787 eV

  ML energy  without entropy=     -319.25853787  ML energy(sigma->0) =     -319.25853787

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.16441659
    curvature along the dimer direction:  -12.3019
    trial alpha (deg):    3.4111


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




--------------------------------------- Ionic step      251  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.76066   -14.36257   -13.90703     0.87782    -1.05288    -0.18990
  in kB     -29.39332   -28.60059   -27.69347     1.74803    -2.09663    -0.37816
  external pressure =      -28.56 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283076.15 kB
  total pressure  = 283047.59 kB
  Total+kin. 31955.438  373796.184  443391.136  -48927.581  381823.892  -62322.268
  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)
 -----------------------------------------------------------------------------------
      2.11595      0.23549      6.51439        -0.004635     -0.007398     -0.010899
      0.38535     -4.17300      4.71709        -0.160364     -0.117005     -0.008979
      1.24115     -2.37427      4.79894        -0.043827     -0.076592     -0.013712
      0.30812     -2.03009      5.24775         0.009144      0.004912     -0.020479
      1.37362     -2.38909      3.71850         0.004020     -0.019639      0.020281
      2.04528     -2.70065      5.45443        -0.026561      0.002825      0.011606
     -5.03066     -1.74365      9.72317         0.002485     -0.003686     -0.001375
     -4.22763     -3.37789      7.80402         0.007210     -0.016743     -0.004983
     -3.33762     -0.87422      7.86863        -0.015120     -0.016159     -0.003260
     -1.76172      0.11466      9.79761         0.002481     -0.009168     -0.001527
     -1.74919      1.33614      2.42835         0.010589      0.004668      0.006626
     -1.72681      1.12740      7.36488         0.016068      0.005629     -0.015431
     -1.06040      1.88426      4.90349         0.011023      0.002956     -0.007091
     -0.80458      3.52471      6.96321         0.000469     -0.021666      0.003713
     -0.73671     -1.33703      7.77887        -0.016695      0.012212      0.008798
     -0.53524     -1.05276     11.91203         0.006381     -0.002816     -0.007126
     -4.40920      1.92125      9.53202         0.161915      0.169826      0.044673
      0.73204     -3.49089      7.69154        -0.000179     -0.036450      0.011981
      0.83384      5.57234      6.67819         0.013996      0.012974     -0.012188
      0.77043      1.11425      3.08417        -0.016982      0.015609     -0.002647
      0.86889     -1.86670      9.83723         0.004679     -0.002368      0.002496
      0.86846      1.43239      6.70192        -0.027317      0.011929     -0.003903
      1.47631     -4.92100      9.80659         0.000147     -0.000918     -0.000188
      1.92792     -1.14111      7.54118        -0.016151     -0.013283      0.011832
      1.94213     -0.50179      4.85842         0.009299      0.023738      0.001119
     -2.08983      1.05738     12.22508        -0.001152      0.004458      0.011863
     -5.85918     -1.31924      7.24370         0.000101      0.001674     -0.004627
     -1.76310      5.96035      7.17804         0.005741      0.007042      0.002917
      3.38473      1.20542      3.37725        -0.001000      0.005945     -0.001252
      3.68544      0.90703      6.61258         0.018420      0.011788      0.001893
      4.55075      3.39196      6.99795        -0.002755     -0.001814     -0.000246
     -4.61245     -1.83502      8.15356         0.007672      0.019803      0.007968
     -1.87565     -0.25669      8.20420         0.016994      0.004015      0.015267
     -1.87383     -0.31181     11.37119        -0.015885     -0.004536     -0.003137
     -0.67584      5.03810      6.39254         0.006665      0.008204      0.003072
     -0.61984      1.96204      6.47969         0.015549      0.001354      0.010743
     -0.58048      1.96573      3.35112         0.009100     -0.001816      0.002518
      0.73120     -1.93496      8.22712         0.013843      0.030365     -0.016529
      0.75248     -1.94131     11.44475        -0.005148      0.011422     -0.005385
      0.88310     -4.99543      8.30467        -0.000034      0.009110     -0.023428
      2.08594      0.24445      3.40358         0.010276     -0.015973     -0.007297
      4.92616      1.87847      6.46790        -0.010465     -0.014428     -0.003679
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.25842103 eV

  ML energy  without entropy=     -319.25842103  ML energy(sigma->0) =     -319.25842103

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

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.23885763
    alpha smaller than MINROT, no rotation 


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




--------------------------------------- Ionic step      252  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.26381   -13.96881   -13.85006     1.31648    -1.00482    -0.19517
  in kB     -28.40393   -27.81650   -27.58002     2.62154    -2.00092    -0.38865
  external pressure =      -27.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283946.11 kB
  total pressure  = 283918.18 kB
  Total+kin. 36135.252  365548.424  450070.861  -56013.801  380492.547  -72235.776
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11604      0.23544      6.51495        -0.008697     -0.000098     -0.002611
      0.38190     -4.17787      4.71695         0.323912      0.321189      0.035163
      1.24377     -2.36684      4.79916         0.001154      0.020369     -0.003369
      0.30823     -2.02982      5.24685        -0.004687      0.009626     -0.014472
      1.37408     -2.38956      3.71924         0.005759     -0.019717      0.004823
      2.04442     -2.69996      5.45493        -0.017275      0.001884      0.015350
     -5.03060     -1.74390      9.72321         0.005271     -0.004226      0.003387
     -4.22737     -3.37811      7.80375         0.007757     -0.004170     -0.002502
     -3.33754     -0.87435      7.86853        -0.007611     -0.011641     -0.001986
     -1.76161      0.11452      9.79780         0.000140     -0.008218     -0.010612
     -1.74898      1.33604      2.42851        -0.003265      0.008752     -0.001389
     -1.72624      1.12729      7.36440         0.008254     -0.002793     -0.007680
     -1.06004      1.88436      4.90353         0.007254      0.004724     -0.006087
     -0.80436      3.52453      6.96314         0.003166     -0.008562      0.006961
     -0.73679     -1.33688      7.77920        -0.013052      0.009660      0.005569
     -0.53522     -1.05264     11.91167         0.000946     -0.000915     -0.000441
     -4.40980      1.92207      9.53326        -0.350568     -0.324825     -0.008787
      0.73202     -3.49109      7.69209        -0.003538     -0.026673      0.009079
      0.83391      5.57248      6.67779         0.013654      0.007839     -0.006609
      0.77014      1.11418      3.08452         0.011234     -0.003727      0.004588
      0.86918     -1.86667      9.83726         0.002354     -0.001237     -0.017055
      0.86810      1.43237      6.70140         0.000070     -0.002757     -0.006101
      1.47622     -4.92109      9.80643        -0.000094     -0.002961      0.004334
      1.92786     -1.14130      7.54126        -0.006929     -0.002116      0.001538
      1.94158     -0.50410      4.85796         0.000101     -0.012878      0.009173
     -2.08989      1.05736     12.22539         0.002581     -0.009777      0.003567
     -5.85909     -1.31915      7.24358         0.000091     -0.003047     -0.001150
     -1.76278      5.96040      7.17763         0.008907      0.006027     -0.000124
      3.38472      1.20525      3.37804        -0.015508     -0.006154      0.005602
      3.68557      0.90706      6.61231        -0.005836     -0.005764     -0.001251
      4.55065      3.39191      6.99797        -0.003583     -0.000275     -0.004980
     -4.61215     -1.83507      8.15365        -0.005666      0.015381     -0.001702
     -1.87557     -0.25648      8.20422         0.011783      0.008323      0.016525
     -1.87388     -0.31199     11.37117        -0.012554      0.015630     -0.000996
     -0.67533      5.03782      6.39264        -0.006401      0.007756     -0.008335
     -0.61980      1.96233      6.47961         0.005814     -0.004533      0.008192
     -0.58039      1.96592      3.35138        -0.003079     -0.004774     -0.007353
      0.73110     -1.93495      8.22667         0.006965      0.018103      0.009171
      0.75214     -1.94104     11.44452         0.016121     -0.004106      0.002035
      0.88307     -4.99547      8.30451         0.005837      0.010664     -0.015724
      2.08613      0.24401      3.40288        -0.003201      0.004261     -0.022187
      4.92593      1.87822      6.46756         0.022417      0.005757      0.008445
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.25752908 eV

  ML energy  without entropy=     -319.25752908  ML energy(sigma->0) =     -319.25752908

      MLFF:  cpu time      0.0098: real time      0.0168
     LOOP+:  cpu time      0.0098: real time      0.0168

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.47800253


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




--------------------------------------- Ionic step      253  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.56047   -14.19450   -13.87364     1.06393    -1.01922    -0.18197
  in kB     -28.99468   -28.26591   -27.62698     2.11863    -2.02961    -0.36236
  external pressure =      -28.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283946.11 kB
  total pressure  = 283917.82 kB
  Total+kin. 36134.661  365547.974  450070.814  -56014.304  380492.518  -72235.749
  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)
 -----------------------------------------------------------------------------------
      2.11598      0.23550      6.51500        -0.005804     -0.004512     -0.002602
      0.38365     -4.17683      4.71672         0.019031      0.024667      0.004488
      1.24414     -2.36648      4.79922        -0.005559      0.022644     -0.005442
      0.30821     -2.03000      5.24750         0.007542      0.004995     -0.019617
      1.37378     -2.38913      3.71891         0.005426     -0.018673      0.015121
      2.04512     -2.70012      5.45457        -0.020937      0.005614      0.012688
     -5.03065     -1.74377      9.72316         0.003234     -0.004222     -0.000092
     -4.22753     -3.37798      7.80394         0.007542     -0.012988     -0.004101
     -3.33756     -0.87435      7.86855        -0.012499     -0.015764     -0.003366
     -1.76163      0.11453      9.79766         0.002046     -0.009750     -0.004420
     -1.74914      1.33608      2.42840         0.006061      0.005606      0.004060
     -1.72655      1.12729      7.36466         0.014454      0.001925     -0.013769
     -1.06028      1.88430      4.90351         0.009963      0.003582     -0.006833
     -0.80445      3.52466      6.96318         0.002208     -0.017213      0.004485
     -0.73672     -1.33696      7.77897        -0.015343      0.011727      0.007945
     -0.53524     -1.05273     11.91192         0.004519     -0.002326     -0.005026
     -4.41060      1.92052      9.53231        -0.049138     -0.030606      0.022968
      0.73200     -3.49098      7.69187        -0.001731     -0.033679      0.013031
      0.83386      5.57239      6.67807         0.013719      0.011522     -0.010318
      0.77034      1.11412      3.08457        -0.008052      0.008268      0.003030
      0.86899     -1.86668      9.83724         0.004052     -0.001945     -0.003680
      0.86837      1.43229      6.70151        -0.018653      0.006409     -0.007453
      1.47626     -4.92106      9.80655        -0.000158     -0.001933      0.001417
      1.92790     -1.14117      7.54123        -0.013391     -0.009775      0.009148
      1.94151     -0.50419      4.85815         0.000511     -0.008714      0.001527
     -2.08987      1.05731     12.22526        -0.000261     -0.000750      0.010411
     -5.85916     -1.31923      7.24365         0.000069     -0.000015     -0.003594
     -1.76295      5.96041      7.17776         0.007541      0.007081      0.000074
      3.38463      1.20516      3.37797        -0.006440     -0.000312      0.006775
      3.68542      0.90700      6.61226         0.010061      0.005823     -0.001934
      4.55069      3.39192      6.99795        -0.003326     -0.001571     -0.001797
     -4.61235     -1.83502      8.15357         0.003500      0.018574      0.004670
     -1.87564     -0.25663      8.20421         0.015213      0.005603      0.015672
     -1.87385     -0.31185     11.37117        -0.014771      0.002212     -0.002681
     -0.67562      5.03796      6.39249         0.002996      0.007281     -0.001074
     -0.61990      1.96215      6.47968         0.011614     -0.000150      0.010357
     -0.58054      1.96583      3.35122         0.004206     -0.002301     -0.000356
      0.73112     -1.93501      8.22698         0.011195      0.025939     -0.008652
      0.75236     -1.94122     11.44467         0.001372      0.006586     -0.003137
      0.88312     -4.99543      8.30462         0.002238      0.009703     -0.021017
      2.08598      0.24421      3.40292         0.005681     -0.010726     -0.016833
      4.92611      1.87842      6.46777         0.000068     -0.007835     -0.000075
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.25836308 eV

  ML energy  without entropy=     -319.25836308  ML energy(sigma->0) =     -319.25836308

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

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.06228008


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




--------------------------------------- Ionic step      254  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.58275   -14.22116   -13.89206     1.03553    -1.04159    -0.18885
  in kB     -29.03905   -28.31901   -27.66366     2.06208    -2.07415    -0.37605
  external pressure =      -28.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283946.11 kB
  total pressure  = 283917.77 kB
  Total+kin. 36134.616  365547.921  450070.777  -56014.361  380492.473  -72235.763
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11597      0.23548      6.51438        -0.005758     -0.005159     -0.010623
      0.38436     -4.17385      4.71727         0.032149      0.071169      0.009491
      1.24109     -2.37453      4.79878        -0.046168     -0.074358     -0.007609
      0.30817     -2.03010      5.24740         0.006105      0.006030     -0.019587
      1.37379     -2.38926      3.71860         0.004776     -0.021102      0.012620
      2.04495     -2.70060      5.45456        -0.022876      0.000227      0.013434
     -5.03064     -1.74371      9.72320         0.003414     -0.003458      0.000198
     -4.22756     -3.37794      7.80394         0.007331     -0.012587     -0.004269
     -3.33762     -0.87420      7.86863        -0.013123     -0.014376     -0.002578
     -1.76173      0.11467      9.79767         0.001415     -0.008477     -0.004357
     -1.74912      1.33612      2.42841         0.006329      0.006128      0.004152
     -1.72667      1.12742      7.36477         0.013166      0.003137     -0.012602
     -1.06029      1.88429      4.90350         0.009836      0.003468     -0.006929
     -0.80455      3.52465      6.96320         0.001198     -0.017352      0.004481
     -0.73675     -1.33698      7.77898        -0.015581      0.011218      0.007761
     -0.53523     -1.05271     11.91191         0.004760     -0.002220     -0.005034
     -4.40873      1.92226      9.53246        -0.028529     -0.016842      0.024590
      0.73206     -3.49093      7.69164        -0.001160     -0.033275      0.010392
      0.83387      5.57238      6.67807         0.013902      0.011291     -0.010495
      0.77033      1.11429      3.08413        -0.008065      0.010046     -0.001969
      0.86898     -1.86669      9.83724         0.003890     -0.002097     -0.003622
      0.86834      1.43243      6.70188        -0.019019      0.007910     -0.003284
      1.47630     -4.92101      9.80654         0.000224     -0.001329      0.001139
      1.92790     -1.14115      7.54121        -0.013396     -0.010071      0.008482
      1.94213     -0.50168      4.85838         0.008913      0.020587      0.003220
     -2.08985      1.05740     12.22513         0.000057      0.000289      0.008884
     -5.85915     -1.31920      7.24367         0.000178      0.000360     -0.003423
     -1.76303      5.96034      7.17801         0.006716      0.006390      0.002290
      3.38478      1.20545      3.37729        -0.004753      0.003587     -0.001925
      3.68551      0.90706      6.61260         0.011142      0.006519      0.002235
      4.55073      3.39196      6.99796        -0.002868     -0.001190     -0.001702
     -4.61236     -1.83503      8.15360         0.003419      0.018336      0.005009
     -1.87562     -0.25661      8.20421         0.015560      0.005512      0.015602
     -1.87385     -0.31188     11.37119        -0.014747      0.001764     -0.002347
     -0.67571      5.03804      6.39261         0.001993      0.008182      0.000238
     -0.61980      1.96212      6.47966         0.012958     -0.000633      0.010101
     -0.58042      1.96577      3.35119         0.005724     -0.003030     -0.000587
      0.73118     -1.93493      8.22699         0.012068      0.026921     -0.008622
      0.75238     -1.94123     11.44468         0.001572      0.006528     -0.003007
      0.88308     -4.99543      8.30462         0.001573      0.009391     -0.021035
      2.08600      0.24437      3.40356         0.006010     -0.009121     -0.008960
      4.92608      1.87838      6.46780        -0.000341     -0.008314      0.000248
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.25871330 eV

  ML energy  without entropy=     -319.25871330  ML energy(sigma->0) =     -319.25871330

      MLFF:  cpu time      0.0099: real time      0.0189
     LOOP+:  cpu time      0.0099: real time      0.0189

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.08785517
    curvature along the dimer direction:  -12.2994
    trial alpha (deg):    3.4863


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




--------------------------------------- Ionic step      255  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.62616   -14.25957   -13.89574     0.99221    -1.04626    -0.19620
  in kB     -29.12549   -28.39550   -27.67098     1.97583    -2.08344    -0.39070
  external pressure =      -28.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283057.55 kB
  total pressure  = 283029.15 kB
  Total+kin. 32239.424  373698.099  443149.939  -48961.206  381684.329  -62258.632
  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)
 -----------------------------------------------------------------------------------
      2.11598      0.23546      6.51436        -0.005974     -0.005359     -0.010901
      0.38454     -4.17346      4.71720        -0.023504      0.016596      0.004918
      1.24097     -2.37443      4.79891        -0.040651     -0.077696     -0.012855
      0.30813     -2.03001      5.24745         0.003382      0.007107     -0.018039
      1.37376     -2.38929      3.71865         0.004160     -0.020099      0.015546
      2.04496     -2.70058      5.45459        -0.024827      0.001127      0.012873
     -5.03064     -1.74371      9.72319         0.003423     -0.003691      0.000241
     -4.22755     -3.37795      7.80393         0.007308     -0.012674     -0.004246
     -3.33761     -0.87422      7.86862        -0.012868     -0.014251     -0.002622
     -1.76171      0.11465      9.79767         0.001588     -0.008459     -0.004382
     -1.74912      1.33612      2.42841         0.006283      0.006123      0.004110
     -1.72667      1.12740      7.36476         0.013204      0.003457     -0.012621
     -1.06029      1.88429      4.90350         0.009771      0.003484     -0.006746
     -0.80454      3.52465      6.96319         0.000918     -0.017674      0.004846
     -0.73674     -1.33699      7.77897        -0.015635      0.011259      0.007709
     -0.53523     -1.05272     11.91192         0.004742     -0.002172     -0.005011
     -4.40883      1.92195      9.53245         0.026629      0.037252      0.030202
      0.73205     -3.49094      7.69164        -0.001019     -0.033217      0.010170
      0.83387      5.57238      6.67806         0.013963      0.011269     -0.010473
      0.77033      1.11428      3.08415        -0.008076      0.010068     -0.001922
      0.86898     -1.86669      9.83724         0.003896     -0.002044     -0.003679
      0.86834      1.43242      6.70187        -0.018695      0.007708     -0.003285
      1.47629     -4.92101      9.80654         0.000178     -0.001390      0.001157
      1.92790     -1.14117      7.54119        -0.013177     -0.009758      0.008344
      1.94216     -0.50175      4.85833         0.009130      0.021854      0.004591
     -2.08984      1.05740     12.22513         0.000156      0.000290      0.008712
     -5.85915     -1.31920      7.24367         0.000109      0.000270     -0.003503
     -1.76302      5.96035      7.17797         0.006373      0.006549      0.002806
      3.38477      1.20546      3.37728        -0.005173      0.003256     -0.001789
      3.68551      0.90706      6.61260         0.011117      0.006464      0.002203
      4.55073      3.39195      6.99796        -0.002873     -0.001218     -0.001715
     -4.61236     -1.83504      8.15360         0.003442      0.018320      0.005022
     -1.87562     -0.25662      8.20421         0.015413      0.005270      0.015663
     -1.87385     -0.31188     11.37119        -0.014855      0.001640     -0.002356
     -0.67570      5.03804      6.39260         0.002349      0.008410     -0.000291
     -0.61979      1.96212      6.47966         0.012897     -0.000679      0.009740
     -0.58042      1.96577      3.35119         0.005738     -0.002954     -0.000705
      0.73119     -1.93493      8.22698         0.011905      0.026766     -0.008305
      0.75238     -1.94123     11.44468         0.001652      0.006497     -0.002997
      0.88307     -4.99544      8.30462         0.001627      0.009542     -0.020974
      2.08601      0.24436      3.40356         0.006151     -0.009068     -0.009695
      4.92608      1.87838      6.46780        -0.000179     -0.008180      0.000261
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.25872446 eV

  ML energy  without entropy=     -319.25872446  ML energy(sigma->0) =     -319.25872446

      MLFF:  cpu time      0.0100: real time      0.0150
     LOOP+:  cpu time      0.0100: real time      0.0150

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.08862500
    alpha smaller than MINROT, no rotation 


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




--------------------------------------- Ionic step      256  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.22523   -13.99678   -13.81424     1.30520    -1.01543    -0.27870
  in kB     -28.32710   -27.87219   -27.50868     2.59907    -2.02205    -0.55499
  external pressure =      -27.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283946.11 kB
  total pressure  = 283918.21 kB
  Total+kin. 36135.328  365548.368  450070.932  -56013.824  380492.525  -72235.942
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11595      0.23534      6.51483        -0.004953      0.008528     -0.002887
      0.38183     -4.17741      4.71715         0.277721      0.279591      0.030970
      1.24326     -2.36731      4.79900         0.015280      0.007075      0.005682
      0.30837     -2.02968      5.24629        -0.021182      0.015574     -0.008288
      1.37426     -2.39003      3.71958         0.007089     -0.018538     -0.009374
      2.04382     -2.69985      5.45526        -0.017862      0.002039      0.014092
     -5.03052     -1.74401      9.72322         0.004456     -0.002874      0.010367
     -4.22719     -3.37838      7.80362         0.004321      0.019726      0.000228
     -3.33777     -0.87462      7.86847         0.022511      0.008200      0.000630
     -1.76157      0.11436      9.79775        -0.000484     -0.003153     -0.003875
     -1.74883      1.33614      2.42862        -0.012068      0.006026     -0.007031
     -1.72590      1.12734      7.36409        -0.001720     -0.015333      0.005129
     -1.05979      1.88445      4.90341         0.005934      0.004726      0.006182
     -0.80430      3.52417      6.96321         0.003788      0.020115      0.006675
     -0.73709     -1.33664      7.77941         0.005329     -0.002607      0.002764
     -0.53513     -1.05265     11.91151        -0.010620      0.006695     -0.001163
     -4.41030      1.92210      9.53396        -0.303169     -0.279783     -0.004116
      0.73200     -3.49173      7.69238        -0.006163      0.023947      0.001140
      0.83418      5.57271      6.67752        -0.004750     -0.003926     -0.004208
      0.76993      1.11436      3.08452         0.035388     -0.021808      0.003946
      0.86930     -1.86671      9.83720         0.001715      0.000444     -0.025061
      0.86767      1.43252      6.70127         0.033059     -0.019410     -0.001447
      1.47621     -4.92113      9.80642        -0.002496     -0.004602     -0.002900
      1.92760     -1.14152      7.54143         0.014198      0.017378     -0.016658
      1.94167     -0.50400      4.85795         0.000215     -0.011343      0.007057
     -2.08990      1.05736     12.22560         0.008481     -0.019083     -0.007458
     -5.85907     -1.31913      7.24349         0.001689     -0.002558      0.001372
     -1.76260      5.96052      7.17762         0.010226     -0.003429     -0.007959
      3.38464      1.20530      3.37812        -0.013967     -0.007671      0.003043
      3.68581      0.90719      6.61232        -0.029857     -0.022210      0.001474
      4.55059      3.39188      6.99794        -0.002891      0.002761     -0.007066
     -4.61203     -1.83474      8.15376        -0.014327     -0.013545     -0.011329
     -1.87527     -0.25634      8.20451        -0.014064      0.012121     -0.000253
     -1.87416     -0.31200     11.37112         0.009432      0.023094      0.004511
     -0.67520      5.03792      6.39267        -0.005499     -0.007630     -0.008213
     -0.61954      1.96238      6.47978        -0.012397     -0.002710     -0.012440
     -0.58026      1.96591      3.35142        -0.009231      0.000970     -0.007359
      0.73130     -1.93444      8.22643        -0.020488     -0.020259      0.026710
      0.75210     -1.94087     11.44442         0.020635     -0.016559      0.003923
      0.88309     -4.99530      8.30410         0.002766     -0.006834      0.014032
      2.08627      0.24377      3.40262        -0.016268      0.025044     -0.009450
      4.92588      1.87802      6.46750         0.040224      0.021810      0.008609
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.25779034 eV

  ML energy  without entropy=     -319.25779034  ML energy(sigma->0) =     -319.25779034

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.41256184


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




--------------------------------------- Ionic step      257  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.49935   -14.15851   -13.86271     1.10793    -1.01852    -0.19964
  in kB     -28.87298   -28.19425   -27.60522     2.20626    -2.02820    -0.39755
  external pressure =      -28.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283946.11 kB
  total pressure  = 283917.89 kB
  Total+kin. 36134.783  365548.046  450070.836  -56014.217  380492.519  -72235.784
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11597      0.23547      6.51497        -0.005648     -0.002123     -0.002652
      0.38332     -4.17694      4.71680         0.066058      0.071030      0.009342
      1.24398     -2.36663      4.79918        -0.001751      0.019794     -0.003412
      0.30824     -2.02994      5.24728         0.002284      0.006921     -0.017542
      1.37387     -2.38929      3.71903         0.005725     -0.018648      0.010636
      2.04488     -2.70007      5.45469        -0.020363      0.004961      0.012952
     -5.03063     -1.74381      9.72317         0.003458     -0.003976      0.001822
     -4.22747     -3.37806      7.80388         0.006950     -0.006996     -0.003307
     -3.33759     -0.87440      7.86853        -0.006090     -0.011377     -0.002631
     -1.76162      0.11450      9.79768         0.001580     -0.008542     -0.004322
     -1.74908      1.33609      2.42844         0.002742      0.005684      0.002029
     -1.72643      1.12730      7.36456         0.011495     -0.001233     -0.010312
     -1.06019      1.88432      4.90349         0.009226      0.003791     -0.004452
     -0.80442      3.52457      6.96319         0.002500     -0.010386      0.004882
     -0.73679     -1.33690      7.77905        -0.011564      0.009108      0.006998
     -0.53522     -1.05271     11.91184         0.001751     -0.000676     -0.004320
     -4.41055      1.92081      9.53261        -0.095312     -0.075908      0.017995
      0.73200     -3.49112      7.69196        -0.002542     -0.023143      0.010867
      0.83392      5.57245      6.67797         0.010347      0.008700     -0.009200
      0.77026      1.11416      3.08456        -0.000098      0.002763      0.003202
      0.86905     -1.86669      9.83723         0.003623     -0.001508     -0.007595
      0.86824      1.43233      6.70147        -0.009202      0.001688     -0.006356
      1.47625     -4.92107      9.80653        -0.000586     -0.002422      0.000624
      1.92785     -1.14123      7.54127        -0.008358     -0.004813      0.004434
      1.94154     -0.50416      4.85811         0.000458     -0.009191      0.002539
     -2.08987      1.05732     12.22533         0.001338     -0.004104      0.007143
     -5.85914     -1.31921      7.24362         0.000366     -0.000481     -0.002685
     -1.76288      5.96043      7.17773         0.008032      0.005160     -0.001394
      3.38463      1.20519      3.37800        -0.007817     -0.001658      0.006093
      3.68549      0.90704      6.61227         0.002762      0.000698     -0.001312
      4.55067      3.39191      6.99795        -0.003246     -0.000777     -0.002762
     -4.61229     -1.83497      8.15360         0.000244      0.012691      0.001739
     -1.87557     -0.25657      8.20426         0.009851      0.006789      0.012756
     -1.87391     -0.31187     11.37116        -0.010349      0.006027     -0.001363
     -0.67554      5.03795      6.39253         0.001442      0.004550     -0.002379
     -0.61983      1.96220      6.47970         0.007233     -0.000621      0.006188
     -0.58049      1.96584      3.35125         0.001751     -0.001704     -0.001637
      0.73115     -1.93491      8.22688         0.005417      0.017488     -0.002190
      0.75231     -1.94116     11.44462         0.004895      0.002349     -0.001844
      0.88312     -4.99540      8.30452         0.002336      0.006692     -0.014605
      2.08604      0.24413      3.40287         0.001655     -0.004178     -0.015486
      4.92607      1.87834      6.46772         0.007410     -0.002417      0.001519
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.25838158 eV

  ML energy  without entropy=     -319.25838158  ML energy(sigma->0) =     -319.25838158

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

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.12316752


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




--------------------------------------- Ionic step      258  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.52177   -14.18501   -13.88117     1.07957    -1.04087    -0.20650
  in kB     -28.91761   -28.24702   -27.64198     2.14977    -2.07272    -0.41121
  external pressure =      -28.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283946.11 kB
  total pressure  = 283917.84 kB
  Total+kin. 36134.738  365547.993  450070.799  -56014.273  380492.475  -72235.798
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11596      0.23545      6.51435        -0.005600     -0.002770     -0.010666
      0.38403     -4.17396      4.71735         0.079154      0.117662      0.014374
      1.24093     -2.37468      4.79874        -0.042414     -0.077240     -0.005549
      0.30820     -2.03004      5.24718         0.000914      0.007970     -0.017536
      1.37388     -2.38942      3.71872         0.005083     -0.021058      0.008156
      2.04471     -2.70056      5.45468        -0.022329     -0.000419      0.013674
     -5.03062     -1.74376      9.72321         0.003638     -0.003210      0.002112
     -4.22749     -3.37802      7.80388         0.006740     -0.006594     -0.003475
     -3.33766     -0.87424      7.86862        -0.006715     -0.009990     -0.001844
     -1.76171      0.11464      9.79769         0.000950     -0.007269     -0.004259
     -1.74906      1.33613      2.42845         0.003010      0.006206      0.002121
     -1.72656      1.12743      7.36466         0.010208     -0.000019     -0.009145
     -1.06020      1.88432      4.90348         0.009100      0.003677     -0.004549
     -0.80452      3.52456      6.96321         0.001491     -0.010526      0.004876
     -0.73682     -1.33692      7.77907        -0.011802      0.008600      0.006816
     -0.53521     -1.05270     11.91184         0.001992     -0.000571     -0.004329
     -4.40867      1.92254      9.53276        -0.074680     -0.062271      0.019583
      0.73206     -3.49107      7.69173        -0.001970     -0.022747      0.008227
      0.83393      5.57244      6.67796         0.010530      0.008470     -0.009377
      0.77026      1.11433      3.08412        -0.000115      0.004542     -0.001794
      0.86903     -1.86670      9.83724         0.003462     -0.001660     -0.007538
      0.86821      1.43248      6.70184        -0.009565      0.003187     -0.002189
      1.47629     -4.92102      9.80651        -0.000206     -0.001817      0.000346
      1.92785     -1.14121      7.54125        -0.008361     -0.005109      0.003765
      1.94216     -0.50164      4.85834         0.008859      0.020095      0.004246
     -2.08985      1.05741     12.22519         0.001654     -0.003065      0.005615
     -5.85914     -1.31918      7.24364         0.000476     -0.000106     -0.002515
     -1.76297      5.96036      7.17798         0.007209      0.004479      0.000826
      3.38478      1.20548      3.37732        -0.006131      0.002240     -0.002606
      3.68558      0.90709      6.61261         0.003839      0.001391      0.002855
      4.55071      3.39195      6.99796        -0.002787     -0.000395     -0.002667
     -4.61230     -1.83498      8.15363         0.000164      0.012454      0.002078
     -1.87555     -0.25656      8.20426         0.010198      0.006696      0.012687
     -1.87391     -0.31190     11.37119        -0.010322      0.005577     -0.001028
     -0.67563      5.03803      6.39264         0.000438      0.005451     -0.001067
     -0.61973      1.96216      6.47968         0.008569     -0.001101      0.005931
     -0.58037      1.96579      3.35123         0.003264     -0.002431     -0.001867
      0.73122     -1.93482      8.22689         0.006287      0.018472     -0.002159
      0.75233     -1.94116     11.44463         0.005095      0.002291     -0.001714
      0.88307     -4.99541      8.30453         0.001675      0.006384     -0.014622
      2.08606      0.24429      3.40351         0.001992     -0.002583     -0.007636
      4.92604      1.87831      6.46776         0.007004     -0.002893      0.001840
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.25875051 eV

  ML energy  without entropy=     -319.25875051  ML energy(sigma->0) =     -319.25875051

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

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.14253501
    curvature along the dimer direction:  -12.3048
    trial alpha (deg):    3.5179


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




--------------------------------------- Ionic step      259  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.56557   -14.22376   -13.88482     1.03574    -1.04551    -0.21394
  in kB     -29.00483   -28.32418   -27.64923     2.06249    -2.08196    -0.42603
  external pressure =      -28.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283039.92 kB
  total pressure  = 283011.59 kB
  Total+kin. 32306.456  373682.965  443045.349  -48943.680  381664.845  -62187.030
  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)
 -----------------------------------------------------------------------------------
      2.11597      0.23543      6.51434        -0.005821     -0.002972     -0.010960
      0.38420     -4.17356      4.71728         0.022855      0.062476      0.009737
      1.24081     -2.37458      4.79887        -0.036789     -0.080616     -0.010907
      0.30816     -2.02995      5.24723        -0.001939      0.009094     -0.015924
      1.37385     -2.38946      3.71878         0.004455     -0.020058      0.011095
      2.04472     -2.70053      5.45472        -0.024256      0.000470      0.013145
     -5.03062     -1.74375      9.72320         0.003646     -0.003444      0.002161
     -4.22749     -3.37802      7.80388         0.006716     -0.006680     -0.003452
     -3.33765     -0.87427      7.86861        -0.006455     -0.009862     -0.001888
     -1.76169      0.11462      9.79769         0.001123     -0.007252     -0.004284
     -1.74906      1.33613      2.42845         0.002962      0.006202      0.002078
     -1.72655      1.12741      7.36466         0.010241      0.000298     -0.009160
     -1.06020      1.88432      4.90348         0.009031      0.003695     -0.004363
     -0.80451      3.52456      6.96320         0.001207     -0.010838      0.005244
     -0.73681     -1.33693      7.77905        -0.011854      0.008637      0.006762
     -0.53521     -1.05270     11.91184         0.001976     -0.000524     -0.004304
     -4.40877      1.92223      9.53275        -0.018873     -0.007563      0.025256
      0.73205     -3.49108      7.69174        -0.001832     -0.022667      0.008005
      0.83393      5.57244      6.67796         0.010587      0.008446     -0.009354
      0.77026      1.11432      3.08414        -0.000117      0.004559     -0.001747
      0.86904     -1.86670      9.83724         0.003468     -0.001607     -0.007594
      0.86821      1.43247      6.70182        -0.009258      0.002995     -0.002189
      1.47629     -4.92102      9.80651        -0.000249     -0.001877      0.000364
      1.92785     -1.14124      7.54123        -0.008151     -0.004809      0.003640
      1.94219     -0.50171      4.85830         0.009086      0.021393      0.005577
     -2.08985      1.05741     12.22520         0.001754     -0.003066      0.005442
     -5.85913     -1.31918      7.24364         0.000405     -0.000198     -0.002594
     -1.76296      5.96037      7.17795         0.006871      0.004606      0.001313
      3.38477      1.20549      3.37731        -0.006542      0.001914     -0.002471
      3.68558      0.90709      6.61261         0.003834      0.001350      0.002823
      4.55071      3.39195      6.99796        -0.002792     -0.000424     -0.002680
     -4.61230     -1.83499      8.15363         0.000183      0.012437      0.002088
     -1.87555     -0.25657      8.20426         0.010047      0.006459      0.012748
     -1.87391     -0.31191     11.37119        -0.010432      0.005456     -0.001038
     -0.67563      5.03803      6.39264         0.000799      0.005678     -0.001602
     -0.61973      1.96216      6.47968         0.008532     -0.001159      0.005567
     -0.58037      1.96579      3.35123         0.003287     -0.002359     -0.001986
      0.73122     -1.93483      8.22688         0.006134      0.018317     -0.001850
      0.75233     -1.94116     11.44463         0.005176      0.002262     -0.001703
      0.88307     -4.99542      8.30453         0.001721      0.006518     -0.014558
      2.08606      0.24428      3.40350         0.002110     -0.002514     -0.008293
      4.92604      1.87831      6.46775         0.007152     -0.002769      0.001856
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.25880622 eV

  ML energy  without entropy=     -319.25880622  ML energy(sigma->0) =     -319.25880622

      MLFF:  cpu time      0.0098: real time      0.0195
     LOOP+:  cpu time      0.0098: real time      0.0195

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.08928261
    alpha smaller than MINROT, no rotation 


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




--------------------------------------- Ionic step      260  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.25177   -14.04428   -13.79571     1.25590    -1.02387    -0.31489
  in kB     -28.37995   -27.96678   -27.47179     2.50092    -2.03886    -0.62705
  external pressure =      -27.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283946.11 kB
  total pressure  = 283918.17 kB
  Total+kin. 36135.276  365548.273  450070.969  -56013.922  380492.509  -72236.014
  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)
 -----------------------------------------------------------------------------------
      2.11591      0.23530      6.51477        -0.003479      0.011652     -0.003363
      0.38198     -4.17697      4.71729         0.205346      0.211060      0.024086
      1.24302     -2.36756      4.79893         0.020164      0.000385      0.009238
      0.30840     -2.02959      5.24599        -0.028487      0.018170     -0.005538
      1.37437     -2.39030      3.71975         0.007887     -0.017722     -0.015968
      2.04348     -2.69980      5.45545        -0.017186      0.002012      0.014243
     -5.03048     -1.74407      9.72324         0.004113     -0.002606      0.012137
     -4.22709     -3.37849      7.80355         0.002820      0.028986      0.001414
     -3.33784     -0.87473      7.86844         0.034030      0.015892      0.001697
     -1.76155      0.11428      9.79774        -0.000562     -0.000643     -0.001204
     -1.74876      1.33618      2.42867        -0.015238      0.004888     -0.009105
     -1.72573      1.12734      7.36394        -0.006090     -0.019924      0.010319
     -1.05965      1.88449      4.90337         0.004981      0.004788      0.010515
     -0.80427      3.52403      6.96325         0.003813      0.031302      0.006943
     -0.73723     -1.33653      7.77953         0.012774     -0.007706      0.001405
     -0.53510     -1.05264     11.91141        -0.014450      0.009310     -0.001332
     -4.41079      1.92193      9.53434        -0.230327     -0.209395      0.003274
      0.73199     -3.49200      7.69252        -0.007180      0.044382     -0.002714
      0.83430      5.57282      6.67738        -0.012100     -0.008855     -0.002963
      0.76987      1.11442      3.08451         0.043575     -0.028134      0.003466
      0.86937     -1.86672      9.83715         0.001444      0.001095     -0.026751
      0.86751      1.43257      6.70120         0.045881     -0.025658      0.000514
      1.47620     -4.92115      9.80640        -0.003171     -0.005269     -0.005495
      1.92750     -1.14160      7.54149         0.022052      0.024624     -0.023687
      1.94172     -0.50395      4.85794         0.000456     -0.009875      0.005639
     -2.08989      1.05735     12.22570         0.010648     -0.021996     -0.011532
     -5.85905     -1.31911      7.24345         0.002187     -0.002562      0.002392
     -1.76250      5.96057      7.17759         0.010388     -0.007148     -0.010730
      3.38460      1.20532      3.37816        -0.012577     -0.007824      0.001766
      3.68589      0.90723      6.61233        -0.037596     -0.027540      0.002480
      4.55055      3.39186      6.99792        -0.002421      0.003987     -0.008008
     -4.61198     -1.83462      8.15381        -0.017440     -0.024511     -0.014846
     -1.87514     -0.25625      8.20464        -0.024468      0.012841     -0.007075
     -1.87428     -0.31198     11.37111         0.018242      0.025481      0.006216
     -0.67513      5.03794      6.39269        -0.005095     -0.013190     -0.008390
     -0.61944      1.96241      6.47984        -0.018714     -0.002411     -0.020272
     -0.58020      1.96591      3.35144        -0.010931      0.003044     -0.007789
      0.73137     -1.93424      8.22633        -0.030780     -0.034911      0.033187
      0.75209     -1.94080     11.44437         0.022258     -0.021321      0.004266
      0.88310     -4.99524      8.30392         0.001000     -0.014307      0.026071
      2.08633      0.24367      3.40250        -0.021007      0.032224     -0.003269
      4.92589      1.87794      6.46747         0.045238      0.027385      0.008762
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.25805069 eV

  ML energy  without entropy=     -319.25805069  ML energy(sigma->0) =     -319.25805069

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.31129956


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




--------------------------------------- Ionic step      261  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.44933   -14.13551   -13.84913     1.13789    -1.01959    -0.22296
  in kB     -28.77336   -28.14845   -27.57816     2.26591    -2.03033    -0.44399
  external pressure =      -28.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283946.11 kB
  total pressure  = 283917.95 kB
  Total+kin. 36134.882  365548.092  450070.863  -56014.157  380492.517  -72235.831
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11596      0.23544      6.51493        -0.005209      0.000671     -0.002794
      0.38305     -4.17695      4.71690         0.094196      0.099325      0.012349
      1.24379     -2.36682      4.79913         0.002687      0.015868     -0.000855
      0.30827     -2.02987      5.24702        -0.003949      0.009191     -0.015109
      1.37397     -2.38950      3.71918         0.006156     -0.018459      0.005246
      2.04460     -2.70002      5.45485        -0.019712      0.004363      0.013218
     -5.03060     -1.74386      9.72319         0.003590     -0.003699      0.003913
     -4.22739     -3.37814      7.80382         0.006110      0.000305     -0.002348
     -3.33764     -0.87447      7.86852         0.002046     -0.005850     -0.001750
     -1.76161      0.11445      9.79769         0.001144     -0.006941     -0.003693
     -1.74902      1.33611      2.42848        -0.000903      0.005524     -0.000229
     -1.72629      1.12731      7.36443         0.007933     -0.005019     -0.006132
     -1.06008      1.88436      4.90347         0.008366      0.003993     -0.001419
     -0.80439      3.52446      6.96320         0.002768     -0.001941      0.005296
     -0.73688     -1.33683      7.77915        -0.006637      0.005705      0.005867
     -0.53520     -1.05270     11.91176        -0.001530      0.001346     -0.003715
     -4.41060      1.92104      9.53296        -0.122583     -0.102876      0.014989
      0.73200     -3.49129      7.69207        -0.003481     -0.009471      0.008130
      0.83399      5.57253      6.67785         0.005808      0.005149     -0.007937
      0.77018      1.11422      3.08455         0.008757     -0.003501      0.003260
      0.86911     -1.86669      9.83721         0.003181     -0.000981     -0.011479
      0.86809      1.43238      6.70141         0.001946     -0.003850     -0.004966
      1.47624     -4.92109      9.80650        -0.001111     -0.002999     -0.000620
      1.92778     -1.14131      7.54131        -0.002217      0.001142     -0.001255
      1.94157     -0.50411      4.85808         0.000458     -0.009327      0.003167
     -2.08988      1.05732     12.22540         0.003223     -0.007729      0.003359
     -5.85912     -1.31919      7.24359         0.000736     -0.000904     -0.001656
     -1.76280      5.96046      7.17770         0.008509      0.002668     -0.003283
      3.38463      1.20521      3.37803        -0.008781     -0.002907      0.005216
      3.68557      0.90708      6.61228        -0.005413     -0.005020     -0.000546
      4.55065      3.39190      6.99794        -0.003077      0.000190     -0.003826
     -4.61223     -1.83490      8.15364        -0.003332      0.005146     -0.001627
     -1.87549     -0.25651      8.20434         0.002887      0.008007      0.008736
     -1.87398     -0.31190     11.37115        -0.004564      0.009961      0.000175
     -0.67546      5.03795      6.39256         0.000117      0.000952     -0.003596
     -0.61975      1.96224      6.47973         0.001989     -0.000987      0.000829
     -0.58043      1.96585      3.35129        -0.000815     -0.000744     -0.002884
      0.73120     -1.93477      8.22677        -0.001894      0.006870      0.004963
      0.75227     -1.94108     11.44457         0.008411     -0.002449     -0.000604
      0.88311     -4.99537      8.30440         0.002067      0.002459     -0.006366
      2.08610      0.24404      3.40279        -0.002948      0.003201     -0.013017
      4.92603      1.87826      6.46767         0.015069      0.003616      0.002991
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.25839065 eV

  ML energy  without entropy=     -319.25839065  ML energy(sigma->0) =     -319.25839065

      MLFF:  cpu time      0.0113: real time      0.0121
     LOOP+:  cpu time      0.0113: real time      0.0121

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.16073190


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




--------------------------------------- Ionic step      262  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.47187   -14.16193   -13.86764     1.10952    -1.04194    -0.22980
  in kB     -28.81824   -28.20106   -27.61503     2.20941    -2.07484    -0.45761
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283946.11 kB
  total pressure  = 283917.90 kB
  Total+kin. 36134.837  365548.039  450070.826  -56014.213  380492.473  -72235.844
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11595      0.23542      6.51431        -0.005157      0.000027     -0.010797
      0.38376     -4.17396      4.71745         0.107291      0.146072      0.017401
      1.24073     -2.37487      4.79869        -0.038051     -0.081237     -0.002959
      0.30823     -2.02997      5.24692        -0.005239      0.010258     -0.015130
      1.37398     -2.38963      3.71887         0.005524     -0.020846      0.002791
      2.04443     -2.70050      5.45484        -0.021710     -0.001008      0.013911
     -5.03059     -1.74381      9.72322         0.003770     -0.002932      0.004202
     -4.22742     -3.37810      7.80381         0.005899      0.000707     -0.002515
     -3.33771     -0.87431      7.86860         0.001419     -0.004464     -0.000963
     -1.76170      0.11460      9.79770         0.000517     -0.005670     -0.003630
     -1.74900      1.33615      2.42850        -0.000635      0.006046     -0.000136
     -1.72641      1.12744      7.36454         0.006648     -0.003804     -0.004967
     -1.06009      1.88435      4.90346         0.008242      0.003878     -0.001517
     -0.80449      3.52445      6.96322         0.001760     -0.002082      0.005290
     -0.73691     -1.33685      7.77916        -0.006874      0.005198      0.005685
     -0.53519     -1.05269     11.91175        -0.001289      0.001451     -0.003724
     -4.40872      1.92277      9.53311        -0.101939     -0.089319      0.016553
      0.73206     -3.49125      7.69184        -0.002907     -0.009083      0.005491
      0.83400      5.57251      6.67784         0.005990      0.004920     -0.008114
      0.77018      1.11438      3.08411         0.008738     -0.001719     -0.001731
      0.86910     -1.86670      9.83722         0.003021     -0.001133     -0.011422
      0.86806      1.43252      6.70178         0.001587     -0.002353     -0.000802
      1.47628     -4.92104      9.80649        -0.000731     -0.002395     -0.000898
      1.92778     -1.14129      7.54129        -0.002217      0.000846     -0.001930
      1.94220     -0.50160      4.85830         0.008859      0.019943      0.004888
     -2.08986      1.05742     12.22527         0.003538     -0.006688      0.001833
     -5.85912     -1.31916      7.24361         0.000846     -0.000528     -0.001485
     -1.76289      5.96039      7.17795         0.007687      0.001998     -0.001056
      3.38477      1.20550      3.37735        -0.007097      0.000990     -0.003481
      3.68567      0.90713      6.61262        -0.004338     -0.004330      0.003619
      4.55069      3.39194      6.99795        -0.002620      0.000572     -0.003732
     -4.61224     -1.83491      8.15367        -0.003410      0.004908     -0.001288
     -1.87547     -0.25649      8.20434         0.003235      0.007913      0.008668
     -1.87399     -0.31193     11.37118        -0.004536      0.009511      0.000510
     -0.67555      5.03803      6.39267        -0.000888      0.001854     -0.002283
     -0.61965      1.96221      6.47971         0.003317     -0.001464      0.000572
     -0.58031      1.96580      3.35127         0.000693     -0.001467     -0.003112
      0.73126     -1.93469      8.22677        -0.001027      0.007856      0.004997
      0.75228     -1.94109     11.44458         0.008611     -0.002508     -0.000474
      0.88307     -4.99538      8.30441         0.001408      0.002156     -0.006384
      2.08612      0.24420      3.40343        -0.002602      0.004784     -0.005191
      4.92600      1.87823      6.46770         0.014668      0.003143      0.003310
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.25878600 eV

  ML energy  without entropy=     -319.25878600  ML energy(sigma->0) =     -319.25878600

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

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.18207453
    curvature along the dimer direction:  -12.3143
    trial alpha (deg):    3.5431


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




--------------------------------------- Ionic step      263  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.51593   -14.20092   -13.87125     1.06527    -1.04654    -0.23732
  in kB     -28.90598   -28.27870   -27.62221     2.12130    -2.08400    -0.47258
  external pressure =      -28.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283018.35 kB
  total pressure  = 282990.08 kB
  Total+kin. 32315.225  373695.332  442959.690  -48898.372  381683.306  -62088.853
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11596      0.23540      6.51430        -0.005385     -0.000181     -0.011117
      0.38393     -4.17356      4.71738         0.050500      0.090422      0.012728
      1.24061     -2.37477      4.79882        -0.032295     -0.084651     -0.008453
      0.30820     -2.02988      5.24697        -0.008244      0.011432     -0.013445
      1.37395     -2.38966      3.71892         0.004882     -0.019851      0.005749
      2.04443     -2.70047      5.45487        -0.023606     -0.000136      0.013420
     -5.03059     -1.74381      9.72322         0.003777     -0.003166      0.004257
     -4.22741     -3.37811      7.80381         0.005875      0.000623     -0.002493
     -3.33770     -0.87433      7.86859         0.001687     -0.004332     -0.001007
     -1.76168      0.11458      9.79770         0.000690     -0.005652     -0.003656
     -1.74900      1.33615      2.42849        -0.000685      0.006041     -0.000181
     -1.72640      1.12742      7.36453         0.006674     -0.003493     -0.004974
     -1.06009      1.88435      4.90346         0.008167      0.003898     -0.001327
     -0.80448      3.52445      6.96321         0.001471     -0.002384      0.005660
     -0.73690     -1.33686      7.77915        -0.006926      0.005232      0.005631
     -0.53518     -1.05269     11.91175        -0.001302      0.001497     -0.003699
     -4.40882      1.92245      9.53310        -0.045640     -0.034145      0.022265
      0.73205     -3.49126      7.69185        -0.002772     -0.008978      0.005266
      0.83401      5.57251      6.67784         0.006044      0.004895     -0.008090
      0.77018      1.11437      3.08413         0.008740     -0.001707     -0.001687
      0.86910     -1.86670      9.83722         0.003026     -0.001080     -0.011477
      0.86806      1.43251      6.70177         0.001871     -0.002531     -0.000800
      1.47628     -4.92104      9.80648        -0.000772     -0.002453     -0.000881
      1.92778     -1.14131      7.54127        -0.002018      0.001131     -0.002037
      1.94223     -0.50167      4.85826         0.009095      0.021278      0.006180
     -2.08985      1.05741     12.22527         0.003640     -0.006692      0.001656
     -5.85912     -1.31916      7.24360         0.000775     -0.000621     -0.001566
     -1.76288      5.96040      7.17792         0.007359      0.002084     -0.000609
      3.38477      1.20552      3.37734        -0.007495      0.000670     -0.003349
      3.68566      0.90713      6.61262        -0.004320     -0.004356      0.003589
      4.55069      3.39194      6.99795        -0.002625      0.000542     -0.003744
     -4.61224     -1.83491      8.15367        -0.003395      0.004891     -0.001279
     -1.87546     -0.25650      8.20434         0.003080      0.007679      0.008726
     -1.87398     -0.31193     11.37118        -0.004647      0.009391      0.000501
     -0.67554      5.03803      6.39267        -0.000524      0.002080     -0.002821
     -0.61965      1.96220      6.47971         0.003309     -0.001536      0.000203
     -0.58031      1.96580      3.35127         0.000728     -0.001403     -0.003232
      0.73126     -1.93469      8.22677        -0.001166      0.007701      0.005296
      0.75228     -1.94109     11.44458         0.008694     -0.002534     -0.000461
      0.88306     -4.99539      8.30440         0.001444      0.002268     -0.006313
      2.08612      0.24418      3.40343        -0.002509      0.004871     -0.005754
      4.92600      1.87823      6.46770         0.014799      0.003255      0.003328
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.25886866 eV

  ML energy  without entropy=     -319.25886866  ML energy(sigma->0) =     -319.25886866

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

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10434777
    alpha smaller than MINROT, no rotation 


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




--------------------------------------- Ionic step      264  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.46463   -14.23543   -13.77693     1.03214    -1.04408    -0.33948
  in kB     -28.80383   -28.34742   -27.43439     2.05533    -2.07911    -0.67602
  external pressure =      -28.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283946.11 kB
  total pressure  = 283917.92 kB
  Total+kin. 36134.852  365547.893  450071.006  -56014.368  380492.468  -72236.063
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11584      0.23530      6.51470        -0.001388      0.011384     -0.004619
      0.38303     -4.17566      4.71749        -0.069254     -0.053381     -0.002346
      1.24284     -2.36784      4.79888         0.018916     -0.006986      0.010743
      0.30837     -2.02947      5.24573        -0.031609      0.019052     -0.004526
      1.37447     -2.39058      3.71983         0.009076     -0.015899     -0.019861
      2.04316     -2.69975      5.45565        -0.015091      0.002607      0.015496
     -5.03043     -1.74413      9.72329         0.003117     -0.003133      0.008900
     -4.22700     -3.37851      7.80351         0.001246      0.031588      0.002022
     -3.33783     -0.87481      7.86842         0.038518      0.019162      0.002153
     -1.76154      0.11419      9.79770         0.000391      0.002246      0.002663
     -1.74875      1.33626      2.42868        -0.013211      0.002843     -0.008144
     -1.72560      1.12730      7.36383        -0.008329     -0.020170      0.012140
     -1.05952      1.88455      4.90335         0.003895      0.004620      0.011401
     -0.80423      3.52397      6.96331         0.002967      0.035277      0.007287
     -0.73733     -1.33644      7.77962         0.017459     -0.011117      0.000549
     -0.53511     -1.05262     11.91134        -0.013320      0.009237     -0.002614
     -4.41214      1.92089      9.53462         0.043700      0.057019      0.031319
      0.73195     -3.49216      7.69263        -0.007221      0.056679     -0.006017
      0.83439      5.57290      6.67725        -0.017138     -0.011707     -0.002453
      0.76994      1.11441      3.08453         0.038180     -0.025701      0.001886
      0.86943     -1.86674      9.83701         0.001801      0.001261     -0.018590
      0.86748      1.43255      6.70114         0.047295     -0.025612      0.001700
      1.47619     -4.92119      9.80639        -0.002749     -0.005432     -0.007232
      1.92746     -1.14161      7.54148         0.023325      0.025335     -0.025203
      1.94176     -0.50391      4.85798         0.001211     -0.005284      0.000246
     -2.08986      1.05727     12.22575         0.010495     -0.018402     -0.011007
     -5.85904     -1.31912      7.24342         0.002165     -0.002081      0.002378
     -1.76238      5.96061      7.17756         0.008886     -0.009050     -0.011462
      3.38450      1.20531      3.37819        -0.006202     -0.004624      0.000450
      3.68586      0.90718      6.61235        -0.031821     -0.023464      0.002668
      4.55051      3.39187      6.99788        -0.001358      0.004430     -0.007936
     -4.61200     -1.83454      8.15380        -0.015239     -0.029310     -0.014147
     -1.87508     -0.25613      8.20476        -0.030617      0.009810     -0.012586
     -1.87435     -0.31187     11.37111         0.023737      0.020643      0.005317
     -0.67511      5.03796      6.39267        -0.001586     -0.015513     -0.006587
     -0.61939      1.96241      6.47985        -0.018186     -0.001954     -0.023482
     -0.58019      1.96590      3.35141        -0.007243      0.004687     -0.007015
      0.73136     -1.93411      8.22635        -0.034183     -0.040485      0.029708
      0.75218     -1.94080     11.44435         0.017665     -0.020327      0.001456
      0.88312     -4.99520      8.30382        -0.003029     -0.020959      0.033046
      2.08632      0.24369      3.40236        -0.019725      0.028684      0.006099
      4.92605      1.87796      6.46749         0.034454      0.024028      0.006197
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.25844521 eV

  ML energy  without entropy=     -319.25844521  ML energy(sigma->0) =     -319.25844521

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

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.08747138


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




--------------------------------------- Ionic step      265  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.45858   -14.19488   -13.80643     1.07522    -1.03412    -0.29193
  in kB     -28.79178   -28.26667   -27.49314     2.14111    -2.05928    -0.58133
  external pressure =      -28.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283946.11 kB
  total pressure  = 283917.93 kB
  Total+kin. 36134.864  365547.974  450070.948  -56014.282  380492.488  -72235.968
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11589      0.23535      6.51479        -0.002948      0.007011     -0.003873
      0.38304     -4.17619      4.71725        -0.002722      0.008767      0.003570
      1.24322     -2.36742      4.79898         0.012290      0.002365      0.005998
      0.30833     -2.02963      5.24626        -0.020316      0.015013     -0.008842
      1.37427     -2.39014      3.71957         0.007875     -0.016941     -0.009610
      2.04375     -2.69986      5.45532        -0.016965      0.003323      0.014573
     -5.03050     -1.74402      9.72325         0.003310     -0.003365      0.006863
     -4.22716     -3.37836      7.80363         0.003229      0.018827      0.000240
     -3.33776     -0.87467      7.86846         0.023635      0.008951      0.000564
     -1.76157      0.11430      9.79770         0.000696     -0.001504      0.000062
     -1.74886      1.33620      2.42860        -0.008186      0.003938     -0.004912
     -1.72589      1.12730      7.36408        -0.001686     -0.013982      0.004677
     -1.05975      1.88447      4.90340         0.005721      0.004364      0.006166
     -0.80430      3.52417      6.96327         0.002889      0.020079      0.006468
     -0.73715     -1.33660      7.77943         0.007615     -0.004243      0.002724
     -0.53515     -1.05265     11.91151        -0.008505      0.006015     -0.003064
     -4.41151      1.92095      9.53395        -0.023995     -0.008072      0.024731
      0.73197     -3.49180      7.69240        -0.005692      0.029654     -0.000219
      0.83423      5.57275      6.67749        -0.007760     -0.004822     -0.004688
      0.77004      1.11433      3.08454         0.026168     -0.016636      0.002450
      0.86930     -1.86672      9.83710         0.002365      0.000345     -0.015685
      0.86773      1.43248      6.70125         0.028761     -0.016720     -0.001024
      1.47621     -4.92115      9.80643        -0.002082     -0.004439     -0.004537
      1.92759     -1.14149      7.54141         0.012873      0.015447     -0.015411
      1.94169     -0.50400      4.85802         0.000904     -0.006931      0.001438
     -2.08987      1.05729     12.22561         0.007524     -0.014043     -0.005142
     -5.85907     -1.31915      7.24349         0.001582     -0.001601      0.000731
     -1.76255      5.96055      7.17762         0.008732     -0.004261     -0.008120
      3.38455      1.20527      3.37813        -0.007254     -0.003921      0.002395
      3.68574      0.90714      6.61232        -0.021038     -0.015932      0.001355
      4.55057      3.39188      6.99791        -0.002060      0.002700     -0.006259
     -4.61209     -1.83468      8.15374        -0.010366     -0.015251     -0.009040
     -1.87525     -0.25629      8.20459        -0.016949      0.009062     -0.003878
     -1.87420     -0.31188     11.37112         0.012174      0.016275      0.003215
     -0.67525      5.03795      6.39262        -0.000892     -0.008795     -0.005363
     -0.61954      1.96234      6.47980        -0.009932     -0.001564     -0.013552
     -0.58029      1.96588      3.35136        -0.004615      0.002468     -0.005327
      0.73130     -1.93438      8.22652        -0.020971     -0.021155      0.019581
      0.75221     -1.94092     11.44444         0.013885     -0.013030      0.000616
      0.88312     -4.99527      8.30405        -0.000948     -0.011364      0.016949
      2.08623      0.24383      3.40253        -0.012881      0.018277     -0.001711
      4.92604      1.87808      6.46757         0.026536      0.015693      0.004890
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.25853422 eV

  ML energy  without entropy=     -319.25853422  ML energy(sigma->0) =     -319.25853422

      MLFF:  cpu time      0.0110: real time      0.0123
     LOOP+:  cpu time      0.0110: real time      0.0123

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.03564745


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




--------------------------------------- Ionic step      266  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.48127   -14.22181   -13.82508     1.04658    -1.05654    -0.29880
  in kB     -28.83697   -28.32030   -27.53029     2.08408    -2.10392    -0.59500
  external pressure =      -28.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283946.11 kB
  total pressure  = 283917.88 kB
  Total+kin. 36134.819  365547.920  450070.911  -56014.339  380492.444  -72235.982
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11588      0.23533      6.51417        -0.002885      0.006387     -0.011829
      0.38375     -4.17320      4.71781         0.010539      0.055593      0.008593
      1.24017     -2.37547      4.79854        -0.028734     -0.095155      0.003989
      0.30829     -2.02973      5.24616        -0.021379      0.016136     -0.008946
      1.37428     -2.39027      3.71926         0.007272     -0.019259     -0.012005
      2.04357     -2.70035      5.45531        -0.019062     -0.002003      0.015173
     -5.03049     -1.74397      9.72328         0.003489     -0.002595      0.007154
     -4.22718     -3.37832      7.80363         0.003018      0.019232      0.000075
     -3.33782     -0.87452      7.86854         0.023006      0.010329      0.001348
     -1.76166      0.11444      9.79771         0.000078     -0.000247      0.000124
     -1.74884      1.33624      2.42861        -0.007918      0.004460     -0.004819
     -1.72601      1.12744      7.36419        -0.002961     -0.012769      0.005828
     -1.05976      1.88446      4.90339         0.005600      0.004247      0.006066
     -0.80440      3.52416      6.96328         0.001877      0.019932      0.006467
     -0.73717     -1.33662      7.77944         0.007381     -0.004753      0.002537
     -0.53514     -1.05264     11.91151        -0.008265      0.006121     -0.003074
     -4.40963      1.92268      9.53409        -0.003410      0.005707      0.026325
      0.73203     -3.49176      7.69217        -0.005112      0.030021     -0.002840
      0.83424      5.57273      6.67749        -0.007579     -0.005050     -0.004866
      0.77004      1.11450      3.08410         0.026148     -0.014857     -0.002530
      0.86929     -1.86673      9.83710         0.002204      0.000195     -0.015631
      0.86770      1.43262      6.70162         0.028414     -0.015232      0.003133
      1.47625     -4.92110      9.80642        -0.001705     -0.003836     -0.004815
      1.92759     -1.14147      7.54139         0.012877      0.015144     -0.016110
      1.94231     -0.50148      4.85825         0.009303      0.022314      0.003179
     -2.08984      1.05738     12.22547         0.007840     -0.013005     -0.006657
     -5.85907     -1.31912      7.24351         0.001692     -0.001224      0.000902
     -1.76264      5.96047      7.17787         0.007907     -0.004908     -0.005863
      3.38470      1.20556      3.37745        -0.005573     -0.000028     -0.006295
      3.68584      0.90719      6.61266        -0.019970     -0.015249      0.005512
      4.55060      3.39192      6.99792        -0.001603      0.003084     -0.006165
     -4.61210     -1.83470      8.15377        -0.010441     -0.015495     -0.008705
     -1.87523     -0.25627      8.20459        -0.016600      0.008966     -0.003945
     -1.87421     -0.31191     11.37115         0.012204      0.015828      0.003548
     -0.67534      5.03804      6.39273        -0.001894     -0.007895     -0.004053
     -0.61943      1.96231      6.47978        -0.008629     -0.002033     -0.013807
     -0.58017      1.96583      3.35134        -0.003122      0.001754     -0.005554
      0.73136     -1.93430      8.22653        -0.020116     -0.020166      0.019621
      0.75223     -1.94092     11.44445         0.014084     -0.013090      0.000746
      0.88307     -4.99528      8.30406        -0.001602     -0.011652      0.016923
      2.08624      0.24399      3.40318        -0.012519      0.019827      0.006059
      4.92601      1.87805      6.46760         0.026142      0.015225      0.005207
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.25903223 eV

  ML energy  without entropy=     -319.25903223  ML energy(sigma->0) =     -319.25903223

      MLFF:  cpu time      0.0110: real time      0.0123
     LOOP+:  cpu time      0.0110: real time      0.0123

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.09947905
    curvature along the dimer direction:  -12.3602
    trial alpha (deg):    3.5343


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




--------------------------------------- Ionic step      267  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.52475   -14.26056   -13.82872     1.00236    -1.06091    -0.30629
  in kB     -28.92356   -28.39746   -27.53752     1.99603    -2.11263    -0.60993
  external pressure =      -28.29 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 282954.27 kB
  total pressure  = 282925.98 kB
  Total+kin. 31891.188  373918.344  442968.415  -48600.873  381999.793  -61721.709
  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)
 -----------------------------------------------------------------------------------
      2.11589      0.23532      6.51416        -0.003132      0.006138     -0.012260
      0.38393     -4.17281      4.71773        -0.045882      0.000322      0.004051
      1.24004     -2.37538      4.79868        -0.022579     -0.098619     -0.001943
      0.30827     -2.02964      5.24620        -0.024816      0.017425     -0.007055
      1.37425     -2.39030      3.71931         0.006592     -0.018291     -0.008966
      2.04357     -2.70032      5.45534        -0.020854     -0.001204      0.014799
     -5.03049     -1.74396      9.72328         0.003494     -0.002829      0.007210
     -4.22718     -3.37832      7.80363         0.002992      0.019147      0.000094
     -3.33781     -0.87454      7.86853         0.023291      0.010472      0.001306
     -1.76164      0.11442      9.79771         0.000250     -0.000220      0.000092
     -1.74884      1.33624      2.42861        -0.007974      0.004454     -0.004866
     -1.72600      1.12742      7.36418        -0.002960     -0.012477      0.005848
     -1.05976      1.88446      4.90339         0.005513      0.004274      0.006266
     -0.80439      3.52416      6.96328         0.001582      0.019657      0.006840
     -0.73717     -1.33663      7.77943         0.007317     -0.004715      0.002485
     -0.53513     -1.05264     11.91151        -0.008278      0.006166     -0.003051
     -4.40974      1.92237      9.53408         0.052498      0.060523      0.031927
      0.73202     -3.49177      7.69218        -0.004983      0.030188     -0.003082
      0.83424      5.57273      6.67748        -0.007529     -0.005072     -0.004845
      0.77004      1.11448      3.08412         0.026129     -0.014829     -0.002496
      0.86929     -1.86673      9.83710         0.002208      0.000247     -0.015681
      0.86770      1.43261      6.70161         0.028619     -0.015363      0.003142
      1.47625     -4.92110      9.80641        -0.001740     -0.003891     -0.004801
      1.92759     -1.14149      7.54137         0.013043      0.015386     -0.016166
      1.94234     -0.50156      4.85820         0.009557      0.023750      0.004404
     -2.08984      1.05738     12.22548         0.007949     -0.013014     -0.006849
     -5.85907     -1.31912      7.24351         0.001622     -0.001319      0.000823
     -1.76263      5.96049      7.17783         0.007617     -0.004944     -0.005543
      3.38469      1.20557      3.37744        -0.005928     -0.000326     -0.006175
      3.68583      0.90719      6.61266        -0.019888     -0.015237      0.005493
      4.55060      3.39191      6.99791        -0.001607      0.003053     -0.006176
     -4.61210     -1.83470      8.15377        -0.010439     -0.015507     -0.008696
     -1.87522     -0.25628      8.20459        -0.016761      0.008729     -0.003902
     -1.87420     -0.31192     11.37115         0.012091      0.015704      0.003554
     -0.67534      5.03803      6.39273        -0.001545     -0.007657     -0.004575
     -0.61943      1.96230      6.47978        -0.008547     -0.002137     -0.014195
     -0.58017      1.96583      3.35134        -0.003036      0.001788     -0.005675
      0.73136     -1.93430      8.22653        -0.020213     -0.020318      0.019896
      0.75223     -1.94092     11.44445         0.014168     -0.013111      0.000761
      0.88307     -4.99528      8.30406        -0.001600     -0.011601      0.017025
      2.08625      0.24398      3.40317        -0.012477      0.019945      0.005759
      4.92601      1.87805      6.46759         0.026238      0.015311      0.005221
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.25902079 eV

  ML energy  without entropy=     -319.25902079  ML energy(sigma->0) =     -319.25902079

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

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10118940
    alpha smaller than MINROT, no rotation 


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




--------------------------------------- Ionic step      268  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.60300   -14.30473   -13.72727     0.87433    -1.04481    -0.24066
  in kB     -29.07938   -28.48542   -27.33550     1.74108    -2.08055    -0.47923
  external pressure =      -28.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283946.11 kB
  total pressure  = 283917.81 kB
  Total+kin. 36134.576  365547.755  450071.105  -56014.682  380492.467  -72235.866
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11572      0.23541      6.51448         0.001961     -0.000374     -0.005956
      0.38300     -4.17478      4.71784        -0.180109     -0.159571     -0.010687
      1.24259     -2.36864      4.79890        -0.004916     -0.004012      0.002211
      0.30791     -2.02896      5.24502        -0.024417      0.015035     -0.007951
      1.37486     -2.39141      3.71984         0.010787     -0.014046     -0.017306
      2.04218     -2.69960      5.45631        -0.003106     -0.002833      0.024195
     -5.03029     -1.74431      9.72350         0.001433     -0.005222     -0.014102
     -4.22677     -3.37819      7.80339         0.000220      0.008204      0.001145
     -3.33734     -0.87472      7.86840         0.005838      0.003165      0.001913
     -1.76150      0.11406      9.79771         0.000899      0.008605      0.002895
     -1.74884      1.33641      2.42864         0.003064      0.000601      0.001392
     -1.72539      1.12696      7.36372        -0.006263     -0.003130      0.002837
     -1.05917      1.88473      4.90345         0.000148      0.004491     -0.005714
     -0.80411      3.52426      6.96351         0.001924      0.009074      0.007425
     -0.73733     -1.33640      7.77987         0.007116     -0.005078      0.000746
     -0.53528     -1.05245     11.91111         0.008879     -0.003596     -0.003450
     -4.41321      1.92073      9.53587         0.157014      0.167184      0.041953
      0.73180     -3.49178      7.69283        -0.005121      0.023789     -0.006490
      0.83435      5.57293      6.67690        -0.006953     -0.006099     -0.001752
      0.77048      1.11409      3.08455        -0.009758      0.005033     -0.002978
      0.86961     -1.86674      9.83656         0.003563     -0.000038      0.018987
      0.86793      1.43222      6.70104         0.011186     -0.003838     -0.000745
      1.47612     -4.92133      9.80623         0.003195     -0.004205      0.001763
      1.92764     -1.14135      7.54118        -0.002515      0.001843     -0.006454
      1.94190     -0.50386      4.85799         0.001404     -0.000148     -0.012546
     -2.08967      1.05691     12.22576         0.000578      0.005613      0.004809
     -5.85897     -1.31912      7.24338         0.000652     -0.001601      0.000705
     -1.76201      5.96056      7.17732         0.001513      0.000379     -0.002048
      3.38429      1.20527      3.37828         0.008919      0.005158     -0.001637
      3.68547      0.90684      6.61242         0.017739      0.010494     -0.000712
      4.55041      3.39192      6.99771         0.002069      0.001608     -0.006218
     -4.61216     -1.83476      8.15365         0.003694     -0.004689     -0.000486
     -1.87533     -0.25577      8.20483        -0.011192     -0.007831     -0.008078
     -1.87421     -0.31148     11.37117         0.012694     -0.003296     -0.005523
     -0.67500      5.03775      6.39258         0.003567     -0.001484     -0.001508
     -0.61948      1.96243      6.47958         0.007748     -0.003641     -0.001106
     -0.58020      1.96597      3.35133         0.012372      0.001601     -0.007549
      0.73093     -1.93436      8.22666        -0.004486     -0.007018     -0.004096
      0.75247     -1.94101     11.44428        -0.001059     -0.002294     -0.009245
      0.88310     -4.99541      8.30399        -0.009612     -0.013257      0.014748
      2.08609      0.24401      3.40218         0.002632     -0.008734      0.016700
      4.92669      1.87821      6.46754        -0.023302     -0.005844     -0.000088
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.25850801 eV

  ML energy  without entropy=     -319.25850801  ML energy(sigma->0) =     -319.25850801

      MLFF:  cpu time      0.0098: real time      0.0192
     LOOP+:  cpu time      0.0098: real time      0.0192

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.24086536


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




--------------------------------------- Ionic step      269  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.52767   -14.24742   -13.76862     0.97916    -1.03931    -0.26753
  in kB     -28.92936   -28.37130   -27.41786     1.94983    -2.06961    -0.53275
  external pressure =      -28.24 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283946.11 kB
  total pressure  = 283917.87 kB
  Total+kin. 36134.726  365547.869  450071.023  -56014.473  380492.478  -72235.920
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11581      0.23538      6.51464        -0.000605      0.003485     -0.004869
      0.38302     -4.17552      4.71753        -0.087689     -0.071868     -0.003352
      1.24292     -2.36801      4.79894         0.004086     -0.000670      0.004187
      0.30813     -2.02931      5.24566        -0.022295      0.015026     -0.008405
      1.37455     -2.39075      3.71970         0.009265     -0.015556     -0.013295
      2.04300     -2.69974      5.45579        -0.010331      0.000378      0.019172
     -5.03040     -1.74416      9.72337         0.002414     -0.004252     -0.003148
     -4.22697     -3.37828      7.80352         0.001792      0.013753      0.000672
     -3.33756     -0.87469      7.86843         0.015132      0.006186      0.001210
     -1.76154      0.11419      9.79770         0.000791      0.003325      0.001413
     -1.74885      1.33630      2.42862        -0.002815      0.002346     -0.001904
     -1.72565      1.12714      7.36391        -0.003873     -0.008799      0.003800
     -1.05947      1.88459      4.90342         0.003060      0.004425      0.000496
     -0.80421      3.52422      6.96338         0.002430      0.014823      0.006924
     -0.73723     -1.33650      7.77964         0.007376     -0.004641      0.001781
     -0.53521     -1.05256     11.91132        -0.000201      0.001424     -0.003250
     -4.41232      1.92085      9.53487         0.062692      0.075860      0.033063
      0.73189     -3.49179      7.69261        -0.005420      0.026852     -0.003214
      0.83429      5.57283      6.67721        -0.007374     -0.005433     -0.003285
      0.77025      1.11421      3.08454         0.009017     -0.006291     -0.000140
      0.86945     -1.86673      9.83684         0.002934      0.000162      0.000869
      0.86783      1.43235      6.70115         0.020368     -0.010569     -0.000891
      1.47617     -4.92123      9.80634         0.000439     -0.004327     -0.001530
      1.92762     -1.14142      7.54130         0.005519      0.008947     -0.011129
      1.94179     -0.50393      4.85801         0.001145     -0.003689     -0.005242
     -2.08977      1.05711     12.22568         0.004208     -0.004663     -0.000396
     -5.85902     -1.31914      7.24344         0.001138     -0.001602      0.000718
     -1.76229      5.96055      7.17748         0.005285     -0.002046     -0.005222
      3.38443      1.20527      3.37820         0.000470      0.000415      0.000468
      3.68561      0.90700      6.61237        -0.002500     -0.003295      0.000365
      4.55049      3.39190      6.99781        -0.000088      0.002180     -0.006239
     -4.61213     -1.83472      8.15369        -0.003649     -0.010205     -0.004955
     -1.87529     -0.25604      8.20470        -0.014196      0.000993     -0.005884
     -1.87420     -0.31169     11.37115         0.012424      0.006933     -0.000952
     -0.67513      5.03786      6.39260         0.001236     -0.005305     -0.003522
     -0.61951      1.96238      6.47969        -0.001486     -0.002557     -0.007613
     -0.58025      1.96592      3.35135         0.003501      0.002052     -0.006389
      0.73112     -1.93437      8.22659        -0.013090     -0.014397      0.008278
      0.75234     -1.94096     11.44436         0.006746     -0.007901     -0.004095
      0.88311     -4.99533      8.30403        -0.005085     -0.012269      0.015901
      2.08616      0.24392      3.40237        -0.005485      0.005382      0.007085
      4.92635      1.87815      6.46756         0.002716      0.005387      0.002519
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.25861611 eV

  ML energy  without entropy=     -319.25861611  ML energy(sigma->0) =     -319.25861611

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

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.11342652


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




--------------------------------------- Ionic step      270  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.55055   -14.27486   -13.78731     0.95038    -1.06171    -0.27439
  in kB     -28.97492   -28.42595   -27.45507     1.89252    -2.11422    -0.54639
  external pressure =      -28.29 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283946.11 kB
  total pressure  = 283917.83 kB
  Total+kin. 36134.681  365547.814  450070.986  -56014.530  380492.433  -72235.933
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11580      0.23536      6.51402        -0.000537      0.002889     -0.012779
      0.38373     -4.17253      4.71809        -0.074261     -0.024985      0.001663
      1.23987     -2.37606      4.79850        -0.037156     -0.098460      0.002265
      0.30809     -2.02941      5.24556        -0.023194      0.016111     -0.008588
      1.37456     -2.39087      3.71939         0.008666     -0.017868     -0.015657
      2.04283     -2.70022      5.45578        -0.012497     -0.004870      0.019698
     -5.03039     -1.74411      9.72340         0.002594     -0.003481     -0.002855
     -4.22700     -3.37824      7.80352         0.001584      0.014157      0.000505
     -3.33763     -0.87454      7.86851         0.014505      0.007560      0.001991
     -1.76163      0.11433      9.79772         0.000180      0.004570      0.001475
     -1.74883      1.33634      2.42863        -0.002547      0.002868     -0.001811
     -1.72577      1.12728      7.36402        -0.005143     -0.007590      0.004942
     -1.05948      1.88459      4.90342         0.002940      0.004307      0.000396
     -0.80431      3.52421      6.96340         0.001415      0.014678      0.006923
     -0.73726     -1.33652      7.77965         0.007144     -0.005154      0.001588
     -0.53520     -1.05255     11.91131         0.000039      0.001530     -0.003260
     -4.41044      1.92258      9.53501         0.083218      0.089836      0.034677
      0.73195     -3.49175      7.69238        -0.004838      0.027222     -0.005816
      0.83430      5.57282      6.67720        -0.007193     -0.005659     -0.003465
      0.77025      1.11438      3.08411         0.009017     -0.004528     -0.005113
      0.86943     -1.86674      9.83685         0.002774      0.000011      0.000925
      0.86780      1.43250      6.70152         0.020028     -0.009090      0.003260
      1.47621     -4.92118      9.80632         0.000814     -0.003724     -0.001810
      1.92761     -1.14140      7.54128         0.005519      0.008639     -0.011839
      1.94241     -0.50142      4.85823         0.009531      0.025556     -0.003518
     -2.08975      1.05720     12.22555         0.004526     -0.003630     -0.001904
     -5.85902     -1.31911      7.24345         0.001248     -0.001224      0.000890
     -1.76238      5.96048      7.17773         0.004459     -0.002694     -0.002958
      3.38457      1.20556      3.37752         0.002146      0.004305     -0.008220
      3.68571      0.90705      6.61271        -0.001429     -0.002609      0.004515
      4.55053      3.39193      6.99782         0.000368      0.002563     -0.006145
     -4.61213     -1.83473      8.15373        -0.003727     -0.010452     -0.004620
     -1.87527     -0.25602      8.20471        -0.013843      0.000893     -0.005951
     -1.87421     -0.31172     11.37117         0.012453      0.006486     -0.000619
     -0.67522      5.03794      6.39272         0.000237     -0.004409     -0.002219
     -0.61941      1.96235      6.47967        -0.000185     -0.003025     -0.007862
     -0.58012      1.96587      3.35132         0.004993      0.001338     -0.006619
      0.73119     -1.93428      8.22660        -0.012236     -0.013410      0.008313
      0.75235     -1.94096     11.44437         0.006945     -0.007961     -0.003965
      0.88306     -4.99534      8.30403        -0.005736     -0.012555      0.015873
      2.08618      0.24408      3.40301        -0.005137      0.006948      0.014850
      4.92632      1.87811      6.46759         0.002318      0.004913      0.002841
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.25919987 eV

  ML energy  without entropy=     -319.25919987  ML energy(sigma->0) =     -319.25919987

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.12727234
    curvature along the dimer direction:  -12.3923
    trial alpha (deg):    3.5299


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




--------------------------------------- Ionic step      271  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.59344   -14.31348   -13.79104     0.90610    -1.06601    -0.28185
  in kB     -29.06033   -28.50284   -27.46249     1.80435    -2.12278    -0.56126
  external pressure =      -28.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 282921.93 kB
  total pressure  = 282893.58 kB
  Total+kin. 31557.544  374140.614  442982.594  -48298.182  382258.894  -61404.349
  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)
 -----------------------------------------------------------------------------------
      2.11581      0.23534      6.51402        -0.000791      0.002590     -0.013299
      0.38391     -4.17214      4.71801        -0.130429     -0.080003     -0.002763
      1.23974     -2.37596      4.79864        -0.030646     -0.101998     -0.004066
      0.30808     -2.02932      5.24561        -0.027001      0.017520     -0.006517
      1.37453     -2.39090      3.71945         0.007956     -0.016904     -0.012524
      2.04283     -2.70019      5.45581        -0.014209     -0.004126      0.019415
     -5.03039     -1.74410      9.72340         0.002599     -0.003717     -0.002812
     -4.22699     -3.37824      7.80351         0.001558      0.014068      0.000525
     -3.33762     -0.87456      7.86850         0.014793      0.007703      0.001950
     -1.76161      0.11431      9.79771         0.000353      0.004604      0.001437
     -1.74883      1.33634      2.42863        -0.002603      0.002859     -0.001858
     -1.72576      1.12726      7.36401        -0.005151     -0.007304      0.004975
     -1.05948      1.88459      4.90341         0.002853      0.004336      0.000596
     -0.80430      3.52421      6.96339         0.001120      0.014392      0.007300
     -0.73726     -1.33653      7.77964         0.007077     -0.005115      0.001537
     -0.53520     -1.05255     11.91132         0.000027      0.001575     -0.003237
     -4.41056      1.92227      9.53500         0.138856      0.144406      0.040184
      0.73194     -3.49176      7.69239        -0.004710      0.027383     -0.006071
      0.83430      5.57282      6.67720        -0.007140     -0.005681     -0.003445
      0.77025      1.11437      3.08413         0.008907     -0.004436     -0.005096
      0.86943     -1.86674      9.83685         0.002777      0.000064      0.000866
      0.86780      1.43248      6.70150         0.020196     -0.009192      0.003279
      1.47620     -4.92118      9.80632         0.000780     -0.003779     -0.001787
      1.92762     -1.14143      7.54126         0.005683      0.008872     -0.011878
      1.94244     -0.50150      4.85819         0.009788      0.027048     -0.002262
     -2.08975      1.05720     12.22555         0.004637     -0.003635     -0.002101
     -5.85902     -1.31911      7.24345         0.001178     -0.001319      0.000811
     -1.76237      5.96049      7.17769         0.004182     -0.002752     -0.002666
      3.38457      1.20557      3.37751         0.001828      0.004031     -0.008106
      3.68570      0.90705      6.61270        -0.001340     -0.002595      0.004507
      4.55053      3.39193      6.99782         0.000365      0.002532     -0.006156
     -4.61213     -1.83474      8.15372        -0.003724     -0.010459     -0.004610
     -1.87526     -0.25604      8.20470        -0.014008      0.000653     -0.005913
     -1.87421     -0.31172     11.37117         0.012339      0.006355     -0.000606
     -0.67522      5.03794      6.39271         0.000570     -0.004148     -0.002718
     -0.61940      1.96235      6.47967        -0.000081     -0.003132     -0.008266
     -0.58012      1.96587      3.35133         0.005108      0.001354     -0.006735
      0.73119     -1.93429      8.22659        -0.012327     -0.013549      0.008603
      0.75235     -1.94096     11.44437         0.007027     -0.007982     -0.003949
      0.88306     -4.99535      8.30403        -0.005762     -0.012524      0.015985
      2.08618      0.24406      3.40300        -0.005058      0.006990      0.014630
      4.92632      1.87811      6.46758         0.002425      0.005011      0.002841
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.25910668 eV

  ML energy  without entropy=     -319.25910668  ML energy(sigma->0) =     -319.25910668

      MLFF:  cpu time      0.0118: real time      0.0119
     LOOP+:  cpu time      0.0118: real time      0.0119

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.20432535
    alpha smaller than MINROT, no rotation 


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




--------------------------------------- Ionic step      272  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.62974   -14.31458   -13.69013     0.82226    -1.04441    -0.20165
  in kB     -29.13261   -28.50503   -27.26154     1.63740    -2.07977    -0.40155
  external pressure =      -28.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283946.11 kB
  total pressure  = 283917.81 kB
  Total+kin. 36134.523  365547.735  450071.179  -56014.785  380492.468  -72235.788
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11564      0.23545      6.51431         0.004973     -0.005064     -0.006598
      0.38269     -4.17436      4.71811        -0.204783     -0.182016     -0.011308
      1.24230     -2.36923      4.79887        -0.015276     -0.005184     -0.000887
      0.30764     -2.02859      5.24440        -0.024064      0.014101     -0.008523
      1.37517     -2.39207      3.71992         0.011981     -0.012835     -0.018743
      2.04141     -2.69948      5.45684         0.003473     -0.006148      0.028745
     -5.03018     -1.74446      9.72360         0.000463     -0.006041     -0.024625
     -4.22658     -3.37807      7.80328        -0.000860      0.000023      0.001207
     -3.33710     -0.87472      7.86838        -0.006954     -0.001811      0.002352
     -1.76147      0.11396      9.79772         0.000792      0.013398      0.003409
     -1.74884      1.33652      2.42865         0.009347     -0.000765      0.004940
     -1.72516      1.12678      7.36357        -0.007390      0.003930      0.000405
     -1.05889      1.88486      4.90348        -0.002338      0.004543     -0.012583
     -0.80401      3.52436      6.96365         0.001654     -0.000122      0.007493
     -0.73739     -1.33632      7.78009         0.004626     -0.003958      0.000097
     -0.53535     -1.05235     11.91091         0.018548     -0.009079     -0.003538
     -4.41379      1.92089      9.53689         0.183820      0.192884      0.043855
      0.73170     -3.49167      7.69302        -0.004525      0.013884     -0.008405
      0.83439      5.57299      6.67661        -0.004035     -0.005155     -0.000527
      0.77072      1.11396      3.08456        -0.029207      0.017097     -0.005708
      0.86976     -1.86676      9.83631         0.004312     -0.000308      0.035835
      0.86810      1.43206      6.70093        -0.001337      0.004652     -0.001098
      1.47608     -4.92143      9.80613         0.006035     -0.003899      0.005928
      1.92769     -1.14126      7.54103        -0.012438     -0.006891     -0.000061
      1.94200     -0.50380      4.85796         0.001493      0.002447     -0.018755
     -2.08956      1.05672     12.22583        -0.003669      0.016340      0.010829
     -5.85891     -1.31912      7.24333         0.000149     -0.001517      0.000488
     -1.76174      5.96056      7.17717        -0.002380      0.003996      0.001847
      3.38417      1.20527      3.37835         0.016001      0.009356     -0.003386
      3.68534      0.90669      6.61247         0.037612      0.024079     -0.001945
      4.55033      3.39194      6.99759         0.004035      0.000526     -0.005867
     -4.61220     -1.83483      8.15359         0.011749      0.003508      0.004399
     -1.87542     -0.25553      8.20492        -0.004759     -0.016758     -0.008445
     -1.87417     -0.31126     11.37119         0.010551     -0.014268     -0.010026
     -0.67488      5.03764      6.39255         0.005479      0.003574      0.000358
     -0.61945      1.96247      6.47945         0.017881     -0.004296      0.007335
     -0.58015      1.96602      3.35129         0.020771      0.001137     -0.008375
      0.73072     -1.93440      8.22676         0.006973      0.004164     -0.017486
      0.75262     -1.94108     11.44419        -0.009152      0.004527     -0.013590
      0.88307     -4.99551      8.30402        -0.012921     -0.010857      0.010071
      2.08601      0.24411      3.40205         0.011799     -0.023840      0.023635
      4.92700      1.87829      6.46754        -0.048427     -0.017356     -0.002750
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.25846971 eV

  ML energy  without entropy=     -319.25846971  ML energy(sigma->0) =     -319.25846971

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

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.27421507


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




--------------------------------------- Ionic step      273  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.54761   -14.26055   -13.75333     0.94852    -1.04034    -0.25472
  in kB     -28.96908   -28.39743   -27.38740     1.88882    -2.07166    -0.50723
  external pressure =      -28.25 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283946.11 kB
  total pressure  = 283917.86 kB
  Total+kin. 36134.686  365547.843  450071.053  -56014.534  380492.476  -72235.894
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11578      0.23539      6.51458         0.000482      0.001818     -0.005206
      0.38295     -4.17529      4.71765        -0.110593     -0.093416     -0.004947
      1.24280     -2.36825      4.79893         0.000318     -0.001545      0.003196
      0.30804     -2.02917      5.24542        -0.022652      0.014849     -0.008421
      1.37467     -2.39100      3.71974         0.009794     -0.015024     -0.014362
      2.04269     -2.69969      5.45600        -0.007631     -0.000898      0.021041
     -5.03036     -1.74422      9.72341         0.002034     -0.004601     -0.007337
     -4.22690     -3.37824      7.80347         0.001275      0.011074      0.000776
     -3.33747     -0.87470      7.86842         0.010822      0.004625      0.001433
     -1.76152      0.11414      9.79771         0.000790      0.005291      0.001801
     -1.74885      1.33634      2.42863        -0.000445      0.001740     -0.000571
     -1.72555      1.12707      7.36384        -0.004560     -0.006316      0.003139
     -1.05936      1.88465      4.90343         0.002007      0.004448     -0.002053
     -0.80417      3.52424      6.96343         0.002279      0.011908      0.007034
     -0.73726     -1.33647      7.77973         0.006839     -0.004507      0.001453
     -0.53524     -1.05252     11.91124         0.003458     -0.000626     -0.003307
     -4.41261      1.92085      9.53526         0.086379      0.098744      0.035210
      0.73185     -3.49177      7.69269        -0.005246      0.024322     -0.004226
      0.83431      5.57286      6.67709        -0.006723     -0.005379     -0.002747
      0.77034      1.11416      3.08455         0.001566     -0.001732     -0.001224
      0.86951     -1.86674      9.83674         0.003201      0.000070      0.007687
      0.86788      1.43230      6.70111         0.016134     -0.007601     -0.000932
      1.47615     -4.92127      9.80630         0.001531     -0.004243     -0.000077
      1.92763     -1.14139      7.54125         0.002011      0.005854     -0.008966
      1.94183     -0.50391      4.85800         0.001214     -0.002491     -0.007879
     -2.08973      1.05703     12.22571         0.002672     -0.000570      0.001790
     -5.85900     -1.31913      7.24342         0.000945     -0.001585      0.000673
     -1.76219      5.96055      7.17742         0.003790     -0.000869     -0.003843
      3.38438      1.20527      3.37823         0.003500      0.002160     -0.000284
      3.68556      0.90694      6.61239         0.005338      0.002056     -0.000087
      4.55046      3.39191      6.99777         0.000716      0.001859     -0.006166
     -4.61214     -1.83474      8.15367        -0.000644     -0.007528     -0.003131
     -1.87531     -0.25594      8.20475        -0.012354     -0.002471     -0.006384
     -1.87420     -0.31161     11.37115         0.012058      0.002801     -0.002718
     -0.67508      5.03782      6.39259         0.002063     -0.003573     -0.002765
     -0.61950      1.96240      6.47965         0.002294     -0.002896     -0.004700
     -0.58023      1.96594      3.35134         0.006872      0.001872     -0.006778
      0.73104     -1.93438      8.22662        -0.009169     -0.010771      0.003254
      0.75239     -1.94098     11.44433         0.003643     -0.005475     -0.005948
      0.88310     -4.99537      8.30402        -0.006613     -0.011994      0.014765
      2.08613      0.24395      3.40230        -0.002122     -0.000314      0.010315
      4.92648      1.87817      6.46755        -0.007272      0.000936      0.001496
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.25862517 eV

  ML energy  without entropy=     -319.25862517  ML energy(sigma->0) =     -319.25862517

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

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.14485129


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




--------------------------------------- Ionic step      274  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.57059   -14.28815   -13.77203     0.91971    -1.06273    -0.26156
  in kB     -29.01483   -28.45240   -27.42463     1.83145    -2.11624    -0.52085
  external pressure =      -28.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283946.11 kB
  total pressure  = 283917.81 kB
  Total+kin. 36134.641  365547.788  450071.016  -56014.591  380492.431  -72235.908
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11577      0.23537      6.51396         0.000552      0.001233     -0.013098
      0.38366     -4.17231      4.71820        -0.097107     -0.046492      0.000071
      1.23975     -2.37630      4.79849        -0.041009     -0.099425      0.001313
      0.30800     -2.02927      5.24532        -0.023483      0.015913     -0.008638
      1.37468     -2.39113      3.71943         0.009196     -0.017337     -0.016712
      2.04252     -2.70017      5.45598        -0.009824     -0.006116      0.021536
     -5.03035     -1.74417      9.72345         0.002214     -0.003829     -0.007043
     -4.22692     -3.37820      7.80347         0.001067      0.011478      0.000609
     -3.33754     -0.87455      7.86850         0.010195      0.005997      0.002213
     -1.76162      0.11428      9.79772         0.000182      0.006531      0.001864
     -1.74883      1.33639      2.42864        -0.000175      0.002262     -0.000478
     -1.72567      1.12721      7.36395        -0.005829     -0.005109      0.004279
     -1.05937      1.88464      4.90343         0.001887      0.004330     -0.002152
     -0.80427      3.52424      6.96345         0.001264      0.011763      0.007034
     -0.73729     -1.33648      7.77974         0.006607     -0.005022      0.001259
     -0.53523     -1.05251     11.91124         0.003698     -0.000519     -0.003317
     -4.41073      1.92259      9.53540         0.106886      0.112770      0.036826
      0.73191     -3.49173      7.69246        -0.004664      0.024694     -0.006822
      0.83432      5.57285      6.67709        -0.006542     -0.005604     -0.002927
      0.77034      1.11433      3.08411         0.001574      0.000025     -0.006194
      0.86949     -1.86675      9.83674         0.003040     -0.000082      0.007743
      0.86785      1.43244      6.70148         0.015797     -0.006126      0.003217
      1.47619     -4.92122      9.80628         0.001905     -0.003641     -0.000358
      1.92763     -1.14137      7.54123         0.002010      0.005545     -0.009681
      1.94245     -0.50139      4.85822         0.009593      0.026752     -0.006161
     -2.08971      1.05713     12.22557         0.002991      0.000461      0.000284
     -5.85899     -1.31910      7.24343         0.001056     -0.001207      0.000846
     -1.76227      5.96048      7.17767         0.002964     -0.001517     -0.001578
      3.38452      1.20556      3.37755         0.005173      0.006048     -0.008972
      3.68566      0.90699      6.61273         0.006408      0.002743      0.004060
      4.55050      3.39194      6.99778         0.001172      0.002242     -0.006072
     -4.61215     -1.83475      8.15370        -0.000723     -0.007776     -0.002796
     -1.87529     -0.25592      8.20475        -0.011999     -0.002572     -0.006452
     -1.87420     -0.31164     11.37118         0.012088      0.002354     -0.002385
     -0.67517      5.03790      6.39271         0.001065     -0.002680     -0.001464
     -0.61939      1.96237      6.47963         0.003595     -0.003364     -0.004947
     -0.58010      1.96589      3.35131         0.008363      0.001158     -0.007009
      0.73111     -1.93429      8.22663        -0.008315     -0.009786      0.003286
      0.75241     -1.94099     11.44434         0.003842     -0.005536     -0.005818
      0.88306     -4.99538      8.30403        -0.007263     -0.012280      0.014737
      2.08615      0.24411      3.40295        -0.001781      0.001259      0.018076
      4.92645      1.87814      6.46758        -0.007673      0.000461      0.001820
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.25924290 eV

  ML energy  without entropy=     -319.25924290  ML energy(sigma->0) =     -319.25924290

      MLFF:  cpu time      0.0103: real time      0.0197
     LOOP+:  cpu time      0.0103: real time      0.0197

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.15968067
    curvature along the dimer direction:  -12.4037
    trial alpha (deg):    3.5346


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




--------------------------------------- Ionic step      275  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.61333   -14.32678   -13.77579     0.87531    -1.06701    -0.26903
  in kB     -29.09993   -28.52932   -27.43212     1.74304    -2.12476    -0.53572
  external pressure =      -28.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 282909.23 kB
  total pressure  = 282880.88 kB
  Total+kin. 31451.601  374220.542  442970.485  -48180.014  382346.992  -61275.895
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11577      0.23536      6.51395         0.000296      0.000915     -0.013652
      0.38385     -4.17191      4.71813        -0.153300     -0.101529     -0.004324
      1.23961     -2.37620      4.79863        -0.034349     -0.103001     -0.005187
      0.30798     -2.02918      5.24536        -0.027446      0.017377     -0.006490
      1.37465     -2.39116      3.71949         0.008473     -0.016373     -0.013537
      2.04252     -2.70014      5.45601        -0.011506     -0.005392      0.021291
     -5.03034     -1.74416      9.72344         0.002220     -0.004066     -0.007005
     -4.22692     -3.37820      7.80346         0.001042      0.011388      0.000628
     -3.33753     -0.87457      7.86849         0.010483      0.006141      0.002174
     -1.76159      0.11426      9.79772         0.000355      0.006568      0.001823
     -1.74883      1.33638      2.42864        -0.000232      0.002252     -0.000525
     -1.72566      1.12719      7.36394        -0.005839     -0.004824      0.004316
     -1.05937      1.88464      4.90343         0.001802      0.004360     -0.001952
     -0.80426      3.52423      6.96344         0.000969      0.011473      0.007412
     -0.73729     -1.33650      7.77973         0.006540     -0.004982      0.001208
     -0.53522     -1.05251     11.91124         0.003687     -0.000475     -0.003295
     -4.41084      1.92228      9.53540         0.162542      0.167362      0.042308
      0.73190     -3.49173      7.69247        -0.004536      0.024851     -0.007081
      0.83432      5.57285      6.67708        -0.006488     -0.005627     -0.002908
      0.77034      1.11432      3.08413         0.001426      0.000144     -0.006185
      0.86949     -1.86675      9.83674         0.003043     -0.000028      0.007680
      0.86785      1.43243      6.70146         0.015951     -0.006217      0.003240
      1.47619     -4.92122      9.80628         0.001871     -0.003696     -0.000330
      1.92763     -1.14139      7.54121         0.002173      0.005775     -0.009714
      1.94248     -0.50148      4.85818         0.009852      0.028266     -0.004894
     -2.08971      1.05712     12.22558         0.003102      0.000458      0.000085
     -5.85899     -1.31910      7.24343         0.000985     -0.001302      0.000767
     -1.76226      5.96049      7.17763         0.002691     -0.001582     -0.001294
      3.38452      1.20557      3.37754         0.004870      0.005784     -0.008859
      3.68565      0.90699      6.61272         0.006500      0.002757      0.004056
      4.55050      3.39194      6.99778         0.001169      0.002210     -0.006083
     -4.61215     -1.83476      8.15370        -0.000719     -0.007782     -0.002785
     -1.87529     -0.25594      8.20475        -0.012167     -0.002813     -0.006414
     -1.87420     -0.31164     11.37118         0.011973      0.002220     -0.002370
     -0.67517      5.03789      6.39270         0.001393     -0.002408     -0.001956
     -0.61939      1.96237      6.47963         0.003706     -0.003472     -0.005357
     -0.58011      1.96589      3.35132         0.008490      0.001168     -0.007122
      0.73111     -1.93429      8.22663        -0.008405     -0.009919      0.003583
      0.75241     -1.94099     11.44434         0.003924     -0.005557     -0.005802
      0.88305     -4.99538      8.30403        -0.007299     -0.012256      0.014852
      2.08615      0.24410      3.40294        -0.001685      0.001268      0.017887
      4.92645      1.87814      6.46758        -0.007560      0.000564      0.001814
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.25912737 eV

  ML energy  without entropy=     -319.25912737  ML energy(sigma->0) =     -319.25912737

      MLFF:  cpu time      0.0123: real time      0.0602
     LOOP+:  cpu time      0.0123: real time      0.0602

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.23710790
    alpha smaller than MINROT, no rotation 


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




--------------------------------------- Ionic step      276  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.38652   -14.08948   -13.69726     1.06979    -1.01886    -0.15625
  in kB     -28.64829   -28.05678   -27.27574     2.13031    -2.02889    -0.31114
  external pressure =      -27.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283946.11 kB
  total pressure  = 283918.12 kB
  Total+kin. 36135.007  365548.183  450071.165  -56014.293  380492.519  -72235.698
  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)
 -----------------------------------------------------------------------------------
      2.11565      0.23547      6.51424         0.008475     -0.008116     -0.004638
      0.38114     -4.17566      4.71804         0.112526      0.124469      0.019812
      1.24230     -2.36926      4.79892        -0.020568      0.001933     -0.005154
      0.30733     -2.02839      5.24429        -0.015644      0.010699     -0.012208
      1.37530     -2.39228      3.71972         0.010867     -0.013711     -0.009351
      2.04131     -2.69949      5.45713         0.001345     -0.007234      0.026875
     -5.03015     -1.74453      9.72350         0.000325     -0.005245     -0.022187
     -4.22656     -3.37791      7.80329         0.000849     -0.009396     -0.000273
     -3.33695     -0.87466      7.86840        -0.020494     -0.008350      0.001631
     -1.76146      0.11404      9.79775        -0.000432      0.012923     -0.000661
     -1.74885      1.33654      2.42865         0.009814      0.000696      0.005123
     -1.72523      1.12669      7.36361        -0.003573      0.009442     -0.004484
     -1.05886      1.88493      4.90345        -0.001069      0.004600     -0.014281
     -0.80398      3.52452      6.96375         0.002881     -0.012987      0.005535
     -0.73729     -1.33638      7.78011        -0.003323      0.001492      0.001120
     -0.53530     -1.05236     11.91087         0.020454     -0.010619     -0.002757
     -4.41258      1.92227      9.53738        -0.131673     -0.114068      0.011840
      0.73163     -3.49133      7.69296        -0.003494     -0.012225     -0.003871
      0.83430      5.57292      6.67657         0.005675      0.000628     -0.001069
      0.77074      1.11393      3.08454        -0.029102      0.018058     -0.005624
      0.86980     -1.86675      9.83642         0.004766     -0.000293      0.028933
      0.86833      1.43195      6.70092        -0.012470      0.011098     -0.002597
      1.47610     -4.92148      9.80613         0.006456     -0.003291      0.009771
      1.92771     -1.14118      7.54091        -0.019041     -0.012237      0.005548
      1.94202     -0.50384      4.85785         0.000803     -0.001451     -0.013875
     -2.08952      1.05671     12.22585        -0.006070      0.017789      0.013094
     -5.85890     -1.31914      7.24334         0.000244     -0.001290      0.000074
     -1.76169      5.96054      7.17711        -0.003389      0.008569      0.004628
      3.38421      1.20530      3.37834         0.009710      0.006498     -0.002514
      3.68541      0.90672      6.61247         0.032699      0.020954     -0.002326
      4.55034      3.39197      6.99750         0.003481     -0.001554     -0.004742
     -4.61221     -1.83494      8.15354         0.014201      0.012581      0.004782
     -1.87559     -0.25556      8.20484         0.008368     -0.017815     -0.002474
     -1.87400     -0.31123     11.37115         0.002339     -0.017367     -0.008997
     -0.67485      5.03759      6.39251         0.003091      0.007789     -0.000904
     -0.61942      1.96243      6.47938         0.020025     -0.002171      0.014004
     -0.58005      1.96605      3.35120         0.017768      0.002057     -0.007344
      0.73059     -1.93455      8.22680         0.017824      0.017358     -0.019589
      0.75267     -1.94115     11.44411        -0.009803      0.008557     -0.009116
      0.88298     -4.99568      8.30423        -0.007515      0.003528     -0.002319
      2.08598      0.24410      3.40219         0.015102     -0.025844      0.013225
      4.92690      1.87831      6.46756        -0.042430     -0.016456     -0.002642
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.25872253 eV

  ML energy  without entropy=     -319.25872253  ML energy(sigma->0) =     -319.25872253

      MLFF:  cpu time      0.0123: real time      0.0245
     LOOP+:  cpu time      0.0123: real time      0.0245

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.17461184


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




--------------------------------------- Ionic step      277  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.45458   -14.16171   -13.72079     1.01851    -1.02785    -0.19767
  in kB     -28.78381   -28.20062   -27.32260     2.02818    -2.04679    -0.39362
  external pressure =      -28.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283946.11 kB
  total pressure  = 283918.01 kB
  Total+kin. 36134.872  365548.040  450071.118  -56014.395  380492.501  -72235.780
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11570      0.23544      6.51438         0.005104     -0.003929     -0.004876
      0.38190     -4.17551      4.71788         0.018183      0.032356      0.009438
      1.24251     -2.36883      4.79892        -0.011773      0.000454     -0.001640
      0.30763     -2.02872      5.24476        -0.018615      0.012451     -0.010608
      1.37504     -2.39174      3.71973         0.010417     -0.014262     -0.011473
      2.04189     -2.69957      5.45665        -0.002418     -0.004569      0.024426
     -5.03024     -1.74440      9.72346         0.001046     -0.004974     -0.015933
     -4.22670     -3.37805      7.80337         0.001027     -0.000774      0.000170
     -3.33717     -0.87468      7.86841        -0.007307     -0.002885      0.001551
     -1.76149      0.11408      9.79773         0.000079      0.009710      0.000376
     -1.74885      1.33646      2.42864         0.005492      0.001137      0.002724
     -1.72537      1.12685      7.36371        -0.003992      0.002804     -0.001271
     -1.05907      1.88481      4.90344         0.000227      0.004536     -0.009128
     -0.80406      3.52441      6.96362         0.002630     -0.002503      0.006163
     -0.73728     -1.33642      7.77995         0.000956     -0.001034      0.001262
     -0.53527     -1.05242     11.91102         0.013298     -0.006411     -0.002990
     -4.41259      1.92168      9.53649        -0.039461     -0.024078      0.021617
      0.73172     -3.49152      7.69285        -0.004232      0.003164     -0.004011
      0.83430      5.57289      6.67679         0.000455     -0.001902     -0.001776
      0.77057      1.11403      3.08454        -0.016181      0.009720     -0.003768
      0.86968     -1.86675      9.83655         0.004105     -0.000141      0.019983
      0.86814      1.43210      6.70100        -0.000424      0.003220     -0.001898
      1.47612     -4.92139      9.80620         0.004381     -0.003692      0.005620
      1.92768     -1.14127      7.54105        -0.010188     -0.004625     -0.000557
      1.94194     -0.50387      4.85791         0.000978     -0.001885     -0.011350
     -2.08961      1.05685     12.22579        -0.002388      0.010054      0.008333
     -5.85894     -1.31914      7.24337         0.000539     -0.001414      0.000326
     -1.76190      5.96055      7.17724        -0.000364      0.004594      0.001061
      3.38428      1.20529      3.37829         0.007095      0.004671     -0.001574
      3.68547      0.90681      6.61244         0.021184      0.013003     -0.001384
      4.55039      3.39194      6.99761         0.002316     -0.000115     -0.005342
     -4.61218     -1.83486      8.15360         0.007955      0.004112      0.001446
     -1.87547     -0.25572      8.20480        -0.000359     -0.011358     -0.004126
     -1.87408     -0.31139     11.37115         0.006432     -0.008873     -0.006347
     -0.67495      5.03769      6.39255         0.002658      0.003001     -0.001686
     -0.61945      1.96242      6.47949         0.012564     -0.002475      0.006123
     -0.58012      1.96600      3.35126         0.013181      0.001979     -0.007106
      0.73078     -1.93447      8.22672         0.006472      0.005517     -0.009976
      0.75255     -1.94108     11.44420        -0.004143      0.002648     -0.007780
      0.88303     -4.99555      8.30414        -0.007134     -0.003001      0.004876
      2.08604      0.24404      3.40224         0.007838     -0.015089      0.011998
      4.92672      1.87825      6.46756        -0.027631     -0.009141     -0.000896
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.25881140 eV

  ML energy  without entropy=     -319.25881140  ML energy(sigma->0) =     -319.25881140

      MLFF:  cpu time      0.0184: real time      0.0187
     LOOP+:  cpu time      0.0184: real time      0.0187

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.05103161


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




--------------------------------------- Ionic step      278  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.47802   -14.18896   -13.73946     0.98991    -1.05010    -0.20440
  in kB     -28.83049   -28.25488   -27.35979     1.97123    -2.09110    -0.40703
  external pressure =      -28.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283946.11 kB
  total pressure  = 283917.96 kB
  Total+kin. 36134.825  365547.985  450071.081  -56014.452  380492.456  -72235.794
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11569      0.23542      6.51377         0.005171     -0.004496     -0.012732
      0.38261     -4.17252      4.71843         0.031652      0.079656      0.014574
      1.23946     -2.37688      4.79848        -0.053231     -0.097341     -0.003398
      0.30759     -2.02882      5.24466        -0.019276      0.013406     -0.010922
      1.37504     -2.39187      3.71942         0.009805     -0.016616     -0.013801
      2.04172     -2.70006      5.45664        -0.004676     -0.009733      0.024853
     -5.03023     -1.74434      9.72350         0.001227     -0.004198     -0.015638
     -4.22673     -3.37801      7.80336         0.000822     -0.000372      0.000001
     -3.33723     -0.87452      7.86849        -0.007934     -0.001512      0.002332
     -1.76158      0.11422      9.79774        -0.000523      0.010947      0.000441
     -1.74883      1.33650      2.42865         0.005762      0.001659      0.002817
     -1.72549      1.12699      7.36382        -0.005263      0.004012     -0.000129
     -1.05908      1.88480      4.90344         0.000108      0.004418     -0.009227
     -0.80416      3.52440      6.96364         0.001619     -0.002646      0.006159
     -0.73731     -1.33643      7.77996         0.000723     -0.001545      0.001071
     -0.53526     -1.05241     11.91102         0.013537     -0.006304     -0.003001
     -4.41071      1.92341      9.53663        -0.018904     -0.010404      0.023120
      0.73178     -3.49147      7.69262        -0.003654      0.003544     -0.006605
      0.83431      5.57288      6.67678         0.000636     -0.002124     -0.001958
      0.77057      1.11420      3.08410        -0.016151      0.011462     -0.008733
      0.86966     -1.86676      9.83656         0.003944     -0.000293      0.020040
      0.86811      1.43224      6.70137        -0.000754      0.004685      0.002247
      1.47616     -4.92134      9.80618         0.004753     -0.003091      0.005338
      1.92768     -1.14125      7.54103        -0.010191     -0.004933     -0.001272
      1.94256     -0.50135      4.85814         0.009338      0.027329     -0.009623
     -2.08959      1.05694     12.22566        -0.002070      0.011083      0.006827
     -5.85894     -1.31911      7.24339         0.000651     -0.001035      0.000499
     -1.76198      5.96047      7.17749        -0.001184      0.003948      0.003316
      3.38443      1.20558      3.37762         0.008761      0.008555     -0.010262
      3.68557      0.90687      6.61277         0.022254      0.013691      0.002755
      4.55043      3.39198      6.99763         0.002771      0.000266     -0.005248
     -4.61219     -1.83487      8.15363         0.007873      0.003868      0.001784
     -1.87545     -0.25570      8.20480        -0.000001     -0.011466     -0.004197
     -1.87409     -0.31142     11.37118         0.006466     -0.009326     -0.006010
     -0.67503      5.03777      6.39266         0.001660      0.003889     -0.000384
     -0.61935      1.96239      6.47947         0.013870     -0.002942      0.005881
     -0.58000      1.96595      3.35124         0.014670      0.001265     -0.007340
      0.73085     -1.93439      8.22673         0.007329      0.006500     -0.009953
      0.75257     -1.94109     11.44421        -0.003943      0.002588     -0.007651
      0.88299     -4.99556      8.30415        -0.007775     -0.003291      0.004858
      2.08606      0.24420      3.40288         0.008163     -0.013486      0.019737
      4.92669      1.87822      6.46759        -0.028035     -0.009620     -0.000568
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.25949111 eV

  ML energy  without entropy=     -319.25949111  ML energy(sigma->0) =     -319.25949111

      MLFF:  cpu time      0.0130: real time      0.0155
     LOOP+:  cpu time      0.0130: real time      0.0155

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.11099703
    curvature along the dimer direction:  -12.4055
    trial alpha (deg):    3.6346


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




--------------------------------------- Ionic step      279  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.52175   -14.22869   -13.74325     0.94381    -1.05443    -0.21211
  in kB     -28.91758   -28.33400   -27.36734     1.87943    -2.09973    -0.42238
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 282883.12 kB
  total pressure  = 282854.91 kB
  Total+kin. 31651.063  374236.720  442676.957  -47982.067  382292.613  -60982.033
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11570      0.23540      6.51376         0.004921     -0.004843     -0.013324
      0.38280     -4.17212      4.71836        -0.026564      0.022669      0.010020
      1.23932     -2.37678      4.79863        -0.046138     -0.101114     -0.010370
      0.30758     -2.02873      5.24470        -0.023689      0.015075     -0.008543
      1.37502     -2.39190      3.71948         0.009043     -0.015626     -0.010492
      2.04171     -2.70002      5.45666        -0.006301     -0.009022      0.024693
     -5.03023     -1.74434      9.72349         0.001231     -0.004441     -0.015603
     -4.22672     -3.37801      7.80336         0.000797     -0.000463      0.000021
     -3.33723     -0.87454      7.86848        -0.007647     -0.001370      0.002290
     -1.76156      0.11420      9.79774        -0.000348      0.010981      0.000396
     -1.74883      1.33650      2.42865         0.005708      0.001646      0.002768
     -1.72548      1.12697      7.36381        -0.005266      0.004303     -0.000093
     -1.05908      1.88480      4.90343         0.000027      0.004448     -0.009028
     -0.80415      3.52440      6.96363         0.001319     -0.002952      0.006545
     -0.73730     -1.33645      7.77995         0.000669     -0.001518      0.001015
     -0.53526     -1.05242     11.91102         0.013535     -0.006264     -0.002973
     -4.41083      1.92309      9.53662         0.038778      0.046122      0.028763
      0.73177     -3.49148      7.69263        -0.003524      0.003674     -0.006863
      0.83431      5.57288      6.67678         0.000686     -0.002154     -0.001936
      0.77057      1.11418      3.08412        -0.016384      0.011639     -0.008735
      0.86967     -1.86676      9.83656         0.003947     -0.000240      0.019963
      0.86811      1.43223      6.70135        -0.000621      0.004617      0.002276
      1.47616     -4.92134      9.80618         0.004723     -0.003145      0.005381
      1.92768     -1.14127      7.54101        -0.010023     -0.004703     -0.001297
      1.94259     -0.50144      4.85809         0.009605      0.028894     -0.008376
     -2.08959      1.05694     12.22566        -0.001961      0.011086      0.006631
     -5.85893     -1.31911      7.24339         0.000576     -0.001134      0.000417
     -1.76197      5.96049      7.17746        -0.001466      0.003891      0.003615
      3.38442      1.20559      3.37761         0.008486      0.008312     -0.010147
      3.68556      0.90687      6.61277         0.022347      0.013705      0.002755
      4.55043      3.39198      6.99762         0.002768      0.000233     -0.005259
     -4.61219     -1.83487      8.15363         0.007885      0.003860      0.001794
     -1.87545     -0.25572      8.20480        -0.000179     -0.011695     -0.004147
     -1.87408     -0.31142     11.37118         0.006346     -0.009459     -0.006006
     -0.67503      5.03776      6.39266         0.002000      0.004176     -0.000886
     -0.61935      1.96238      6.47947         0.013980     -0.003057      0.005463
     -0.58000      1.96595      3.35124         0.014814      0.001269     -0.007448
      0.73085     -1.93439      8.22673         0.007231      0.006384     -0.009630
      0.75257     -1.94109     11.44421        -0.003862      0.002568     -0.007632
      0.88298     -4.99556      8.30414        -0.007832     -0.003270      0.004958
      2.08607      0.24418      3.40287         0.008301     -0.013576      0.019607
      4.92669      1.87822      6.46759        -0.027917     -0.009507     -0.000581
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.25949902 eV

  ML energy  without entropy=     -319.25949902  ML energy(sigma->0) =     -319.25949902

      MLFF:  cpu time      0.0118: real time      0.0635
     LOOP+:  cpu time      0.0118: real time      0.0635

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.11162578
    alpha smaller than MINROT, no rotation 


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




--------------------------------------- Ionic step      280  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34032   -14.05094   -13.68834     1.10529    -1.01514    -0.15053
  in kB     -28.55629   -27.98003   -27.25798     2.20100    -2.02148    -0.29975
  external pressure =      -27.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283946.11 kB
  total pressure  = 283918.18 kB
  Total+kin. 36135.099  365548.260  450071.183  -56014.222  380492.526  -72235.687
  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)
 -----------------------------------------------------------------------------------
      2.11564      0.23547      6.51401         0.014798     -0.011248     -0.003779
      0.38035     -4.17553      4.71836         0.157812      0.169514      0.026025
      1.24193     -2.36969      4.79890        -0.026213     -0.002089     -0.008185
      0.30672     -2.02781      5.24355        -0.009639      0.007940     -0.015355
      1.37577     -2.39314      3.71958         0.010852     -0.011948     -0.001520
      2.04052     -2.69943      5.45804        -0.000936     -0.006738      0.024185
     -5.03003     -1.74475      9.72336        -0.000491     -0.005015     -0.017895
     -4.22637     -3.37775      7.80319         0.002084     -0.016207     -0.001785
     -3.33675     -0.87467      7.86840        -0.030506     -0.011681      0.000950
     -1.76142      0.11409      9.79777        -0.000878      0.015233     -0.004239
     -1.74878      1.33667      2.42869         0.008453      0.001803      0.003817
     -1.72510      1.12651      7.36347        -0.001848      0.014801     -0.007455
     -1.05858      1.88513      4.90335        -0.000784      0.004963     -0.013199
     -0.80384      3.52465      6.96399         0.003397     -0.023077      0.004038
     -0.73729     -1.33635      7.78033        -0.008178      0.004063      0.000581
     -0.53517     -1.05235     11.91063         0.020819     -0.010812     -0.001461
     -4.41306      1.92274      9.53879        -0.175058     -0.156729      0.006884
      0.73145     -3.49106      7.69307        -0.002199     -0.032593     -0.002421
      0.83429      5.57292      6.67627         0.014081      0.004578     -0.000207
      0.77076      1.11392      3.08450        -0.024694      0.015766     -0.006503
      0.87001     -1.86677      9.83648         0.005236      0.000325      0.019029
      0.86856      1.43180      6.70079        -0.019557      0.016773     -0.002626
      1.47613     -4.92165      9.80610         0.006923     -0.002736      0.013015
      1.92764     -1.14112      7.54071        -0.023204     -0.015525      0.008463
      1.94212     -0.50386      4.85763         0.001300     -0.001156     -0.008554
     -2.08944      1.05665     12.22603        -0.007753      0.018800      0.013070
     -5.85884     -1.31916      7.24330         0.000163     -0.001629     -0.000032
     -1.76141      5.96059      7.17695        -0.005766      0.011025      0.006852
      3.38421      1.20537      3.37840         0.003931      0.003669     -0.002806
      3.68558      0.90676      6.61249         0.022507      0.014212     -0.001989
      4.55031      3.39200      6.99730         0.003221     -0.003434     -0.003618
     -4.61216     -1.83500      8.15349         0.015471      0.017704      0.003056
     -1.87575     -0.25549      8.20484         0.017910     -0.019663      0.000315
     -1.87381     -0.31112     11.37107        -0.003152     -0.021126     -0.006437
     -0.67469      5.03750      6.39245         0.000594      0.010667     -0.003830
     -0.61923      1.96242      6.47931         0.019867      0.000278      0.016532
     -0.57980      1.96613      3.35104         0.012966      0.004683     -0.006161
      0.73041     -1.93458      8.22678         0.026645      0.025899     -0.017691
      0.75277     -1.94121     11.44389        -0.009374      0.011173     -0.002286
      0.88283     -4.99588      8.30439        -0.002388      0.016888     -0.010141
      2.08599      0.24400      3.40226         0.016476     -0.024772      0.005637
      4.92681      1.87827      6.46756        -0.032889     -0.012579     -0.002275
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.25874064 eV

  ML energy  without entropy=     -319.25874064  ML energy(sigma->0) =     -319.25874064

      MLFF:  cpu time      0.0103: real time      0.0220
     LOOP+:  cpu time      0.0103: real time      0.0220

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.23506705


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




--------------------------------------- Ionic step      281  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.42058   -14.12877   -13.71108     1.04430    -1.02402    -0.18357
  in kB     -28.71611   -28.13501   -27.30327     2.07955    -2.03916    -0.36556
  external pressure =      -28.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283946.11 kB
  total pressure  = 283918.06 kB
  Total+kin. 36134.939  365548.105  450071.138  -56014.343  380492.508  -72235.752
  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)
 -----------------------------------------------------------------------------------
      2.11568      0.23545      6.51427         0.007991     -0.006108     -0.004548
      0.38144     -4.17551      4.71802         0.059682      0.073127      0.014427
      1.24234     -2.36909      4.79892        -0.016078     -0.000311     -0.003595
      0.30736     -2.02845      5.24440        -0.015953      0.011112     -0.012019
      1.37526     -2.39216      3.71969         0.010550     -0.013572     -0.008513
      2.04148     -2.69953      5.45707        -0.001965     -0.005218      0.024363
     -5.03017     -1.74450      9.72343         0.000588     -0.004987     -0.016518
     -4.22660     -3.37796      7.80332         0.001341     -0.005372     -0.000412
     -3.33704     -0.87467      7.86841        -0.014219     -0.005505      0.001374
     -1.76147      0.11409      9.79774        -0.000208      0.011357     -0.000999
     -1.74883      1.33652      2.42865         0.006374      0.001335      0.003050
     -1.72529      1.12675      7.36364        -0.003355      0.006379     -0.003112
     -1.05892      1.88490      4.90341        -0.000074      0.004663     -0.010341
     -0.80399      3.52448      6.96373         0.002859     -0.008636      0.005529
     -0.73728     -1.33640      7.78006        -0.001766      0.000485      0.001060
     -0.53524     -1.05240     11.91090         0.015539     -0.007723     -0.002534
     -4.41273      1.92199      9.53717        -0.079758     -0.063502      0.017176
      0.73164     -3.49138      7.69291        -0.003625     -0.007496     -0.003531
      0.83430      5.57290      6.67664         0.004516      0.000029     -0.001308
      0.77063      1.11400      3.08453        -0.018717      0.011521     -0.004583
      0.86978     -1.86675      9.83653         0.004442     -0.000002      0.019700
      0.86827      1.43201      6.70094        -0.006125      0.007257     -0.002115
      1.47613     -4.92147      9.80617         0.005138     -0.003407      0.007823
      1.92767     -1.14122      7.54095        -0.014072     -0.007876      0.002134
      1.94199     -0.50386      4.85783         0.001074     -0.001666     -0.010519
     -2.08956      1.05679     12.22586        -0.003987      0.012661      0.009745
     -5.85891     -1.31914      7.24335         0.000427     -0.001478      0.000220
     -1.76175      5.96056      7.17716        -0.001974      0.006510      0.002787
      3.38426      1.20531      3.37832         0.006153      0.004373     -0.001941
      3.68551      0.90680      6.61245         0.021579      0.013363     -0.001564
      4.55037      3.39196      6.99752         0.002586     -0.001104     -0.004828
     -4.61218     -1.83490      8.15357         0.010198      0.008162      0.001925
     -1.87556     -0.25565      8.20481         0.005083     -0.013836     -0.002805
     -1.87400     -0.31131     11.37113         0.003575     -0.012526     -0.006373
     -0.67487      5.03763      6.39252         0.002043      0.005285     -0.002324
     -0.61939      1.96242      6.47944         0.014742     -0.001652      0.009225
     -0.58003      1.96604      3.35119         0.013117      0.002785     -0.006824
      0.73067     -1.93450      8.22674         0.012489      0.011591     -0.012281
      0.75262     -1.94112     11.44411        -0.005703      0.005189     -0.006143
      0.88297     -4.99565      8.30422        -0.005721      0.002935      0.000398
      2.08603      0.24403      3.40224         0.010411     -0.017975      0.010104
      4.92675      1.87826      6.46756        -0.029198     -0.010166     -0.001307
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.25883581 eV

  ML energy  without entropy=     -319.25883581  ML energy(sigma->0) =     -319.25883581

      MLFF:  cpu time      0.0100: real time      0.0481
     LOOP+:  cpu time      0.0100: real time      0.0481

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10338686


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




--------------------------------------- Ionic step      282  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.44420   -14.15590   -13.72972     1.01577    -1.04624    -0.19027
  in kB     -28.76314   -28.18905   -27.34039     2.02272    -2.08340    -0.37889
  external pressure =      -28.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283946.11 kB
  total pressure  = 283918.01 kB
  Total+kin. 36134.892  365548.051  450071.100  -56014.400  380492.464  -72235.766
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11567      0.23543      6.51365         0.008055     -0.006669     -0.012392
      0.38215     -4.17253      4.71858         0.073162      0.120578      0.019612
      1.23929     -2.37714      4.79847        -0.057602     -0.098047     -0.005278
      0.30732     -2.02855      5.24430        -0.016532      0.012013     -0.012381
      1.37526     -2.39228      3.71938         0.009931     -0.015954     -0.010845
      2.04131     -2.70002      5.45705        -0.004255     -0.010373      0.024758
     -5.03017     -1.74445      9.72347         0.000769     -0.004208     -0.016223
     -4.22663     -3.37792      7.80331         0.001137     -0.004971     -0.000581
     -3.33711     -0.87452      7.86849        -0.014846     -0.004131      0.002154
     -1.76156      0.11423      9.79775        -0.000808      0.012590     -0.000932
     -1.74881      1.33656      2.42866         0.006644      0.001858      0.003143
     -1.72541      1.12689      7.36375        -0.004626      0.007587     -0.001971
     -1.05893      1.88490      4.90341        -0.000193      0.004546     -0.010440
     -0.80410      3.52447      6.96375         0.001851     -0.008777      0.005522
     -0.73731     -1.33641      7.78007        -0.001998     -0.000025      0.000869
     -0.53523     -1.05239     11.91090         0.015779     -0.007615     -0.002545
     -4.41085      1.92372      9.53732        -0.059190     -0.049950      0.018634
      0.73170     -3.49134      7.69269        -0.003049     -0.007109     -0.006121
      0.83431      5.57289      6.67663         0.004698     -0.000191     -0.001491
      0.77063      1.11416      3.08409        -0.018680      0.013259     -0.009545
      0.86977     -1.86676      9.83654         0.004281     -0.000154      0.019758
      0.86824      1.43215      6.70130        -0.006451      0.008717      0.002027
      1.47616     -4.92142      9.80615         0.005509     -0.002807      0.007540
      1.92767     -1.14120      7.54093        -0.014075     -0.008184      0.001417
      1.94262     -0.50135      4.85805         0.009425      0.027526     -0.008767
     -2.08954      1.05688     12.22573        -0.003668      0.013689      0.008240
     -5.85890     -1.31912      7.24337         0.000539     -0.001099      0.000393
     -1.76184      5.96049      7.17741        -0.002791      0.005865      0.005038
      3.38441      1.20560      3.37765         0.007815      0.008256     -0.010629
      3.68560      0.90685      6.61279         0.022644      0.014050      0.002571
      4.55040      3.39199      6.99753         0.003040     -0.000723     -0.004734
     -4.61218     -1.83491      8.15360         0.010114      0.007918      0.002264
     -1.87554     -0.25563      8.20481         0.005442     -0.013947     -0.002877
     -1.87401     -0.31134     11.37116         0.003610     -0.012982     -0.006035
     -0.67496      5.03771      6.39263         0.001046      0.006172     -0.001022
     -0.61929      1.96239      6.47942         0.016049     -0.002119      0.008984
     -0.57991      1.96599      3.35117         0.014603      0.002072     -0.007058
      0.73074     -1.93442      8.22675         0.013346      0.012572     -0.012261
      0.75264     -1.94112     11.44412        -0.005503      0.005129     -0.006014
      0.88293     -4.99566      8.30422        -0.006356      0.002643      0.000385
      2.08605      0.24419      3.40289         0.010734     -0.016358      0.017815
      4.92672      1.87823      6.46759        -0.029600     -0.010644     -0.000978
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.25954624 eV

  ML energy  without entropy=     -319.25954624  ML energy(sigma->0) =     -319.25954624

      MLFF:  cpu time      0.0119: real time      0.0122
     LOOP+:  cpu time      0.0119: real time      0.0122

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.14239500
    curvature along the dimer direction:  -12.4045
    trial alpha (deg):    3.6775


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




--------------------------------------- Ionic step      283  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.48830   -14.19609   -13.73359     0.96896    -1.05052    -0.19807
  in kB     -28.85097   -28.26907   -27.34808     1.92951    -2.09194    -0.39443
  external pressure =      -28.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 282866.39 kB
  total pressure  = 282838.23 kB
  Total+kin. 31691.620  374257.525  442565.544  -47837.944  382293.937  -60799.900
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11568      0.23541      6.51365         0.007807     -0.007026     -0.012992
      0.38234     -4.17212      4.71851         0.014134      0.062811      0.015012
      1.23915     -2.37704      4.79863        -0.050258     -0.101923     -0.012528
      0.30731     -2.02846      5.24434        -0.021181      0.013786     -0.009881
      1.37523     -2.39232      3.71944         0.009143     -0.014947     -0.007430
      2.04130     -2.69998      5.45708        -0.005861     -0.009665      0.024636
     -5.03016     -1.74445      9.72346         0.000773     -0.004454     -0.016186
     -4.22662     -3.37792      7.80331         0.001112     -0.005061     -0.000562
     -3.33710     -0.87454      7.86848        -0.014559     -0.003990      0.002113
     -1.76154      0.11421      9.79775        -0.000631      0.012625     -0.000980
     -1.74881      1.33656      2.42866         0.006591      0.001843      0.003093
     -1.72540      1.12687      7.36374        -0.004627      0.007881     -0.001935
     -1.05893      1.88490      4.90341        -0.000274      0.004575     -0.010240
     -0.80409      3.52447      6.96374         0.001547     -0.009088      0.005913
     -0.73731     -1.33642      7.78006        -0.002049     -0.000003      0.000812
     -0.53523     -1.05239     11.91090         0.015780     -0.007577     -0.002516
     -4.41096      1.92340      9.53730        -0.000701      0.007346      0.024325
      0.73169     -3.49134      7.69270        -0.002919     -0.006999     -0.006380
      0.83431      5.57289      6.67662         0.004745     -0.000223     -0.001468
      0.77063      1.11415      3.08411        -0.018945      0.013457     -0.009552
      0.86977     -1.86676      9.83654         0.004283     -0.000102      0.019676
      0.86824      1.43214      6.70129        -0.006333      0.008662      0.002058
      1.47616     -4.92142      9.80615         0.005481     -0.002861      0.007588
      1.92767     -1.14123      7.54091        -0.013908     -0.007957      0.001400
      1.94264     -0.50144      4.85801         0.009696      0.029123     -0.007577
     -2.08954      1.05688     12.22573        -0.003559      0.013693      0.008044
     -5.85890     -1.31912      7.24336         0.000462     -0.001198      0.000310
     -1.76183      5.96050      7.17737        -0.003076      0.005806      0.005337
      3.38440      1.20562      3.37764         0.007557      0.008023     -0.010513
      3.68560      0.90685      6.61279         0.022751      0.014073      0.002572
      4.55040      3.39199      6.99753         0.003038     -0.000756     -0.004745
     -4.61218     -1.83491      8.15360         0.010128      0.007911      0.002272
     -1.87553     -0.25565      8.20481         0.005261     -0.014172     -0.002824
     -1.87400     -0.31134     11.37116         0.003490     -0.013114     -0.006035
     -0.67495      5.03771      6.39263         0.001393      0.006462     -0.001532
     -0.61928      1.96238      6.47942         0.016166     -0.002240      0.008563
     -0.57991      1.96599      3.35117         0.014755      0.002073     -0.007164
      0.73074     -1.93442      8.22675         0.013250      0.012469     -0.011929
      0.75264     -1.94112     11.44412        -0.005421      0.005110     -0.005995
      0.88292     -4.99566      8.30422        -0.006425      0.002666      0.000476
      2.08605      0.24417      3.40287         0.010876     -0.016499      0.017755
      4.92672      1.87822      6.46759        -0.029492     -0.010536     -0.000990
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.25959516 eV

  ML energy  without entropy=     -319.25959516  ML energy(sigma->0) =     -319.25959516

      MLFF:  cpu time      0.0101: real time      0.0186
     LOOP+:  cpu time      0.0101: real time      0.0186

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.11432876
    alpha smaller than MINROT, no rotation 


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




--------------------------------------- Ionic step      284  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.35571   -14.07105   -13.68839     1.08694    -1.01828    -0.16432
  in kB     -28.58694   -28.02009   -27.25808     2.16446    -2.02773    -0.32722
  external pressure =      -27.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283946.11 kB
  total pressure  = 283918.16 kB
  Total+kin. 36135.069  365548.220  450071.183  -56014.258  380492.520  -72235.714
  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)
 -----------------------------------------------------------------------------------
      2.11566      0.23545      6.51389         0.017603     -0.011861     -0.003471
      0.38017     -4.17523      4.71856         0.124922      0.138414      0.023865
      1.24172     -2.36987      4.79888        -0.026845     -0.006350     -0.008670
      0.30639     -2.02750      5.24314        -0.007055      0.006794     -0.016792
      1.37603     -2.39360      3.71950         0.010816     -0.010688      0.002558
      2.04013     -2.69941      5.45855        -0.003729     -0.005343      0.021482
     -5.02996     -1.74488      9.72326        -0.000878     -0.004846     -0.013216
     -4.22627     -3.37768      7.80314         0.002844     -0.017282     -0.002645
     -3.33669     -0.87470      7.86841        -0.031857     -0.011472      0.000498
     -1.76140      0.11415      9.79778        -0.000916      0.015911     -0.005928
     -1.74874      1.33673      2.42872         0.006176      0.002548      0.002188
     -1.72503      1.12644      7.36339        -0.001188      0.015846     -0.007995
     -1.05844      1.88524      4.90328        -0.000311      0.005208     -0.010684
     -0.80377      3.52468      6.96412         0.003561     -0.025315      0.003273
     -0.73731     -1.33632      7.78044        -0.009286      0.004343      0.000090
     -0.53507     -1.05236     11.91050         0.018593     -0.009433     -0.000659
     -4.41356      1.92274      9.53953        -0.141651     -0.124488      0.009867
      0.73136     -3.49096      7.69312        -0.001610     -0.039073     -0.001922
      0.83431      5.57293      6.67611         0.017194      0.005831      0.000245
      0.77073      1.11394      3.08447        -0.017841      0.011601     -0.006591
      0.87013     -1.86677      9.83655         0.005335      0.000812      0.010237
      0.86866      1.43175      6.70072        -0.019613      0.017631     -0.002261
      1.47615     -4.92173      9.80611         0.006551     -0.002484      0.013500
      1.92757     -1.14111      7.54063        -0.022586     -0.014918      0.008000
      1.94218     -0.50389      4.85750         0.001792     -0.000647     -0.004462
     -2.08941      1.05665     12.22614        -0.007531      0.016828      0.011238
     -5.85881     -1.31918      7.24328         0.000180     -0.001917      0.000003
     -1.76129      5.96064      7.17688        -0.006355      0.010848      0.006862
      3.38421      1.20541      3.37842        -0.000034      0.001546     -0.002793
      3.68571      0.90680      6.61250         0.012747      0.007607     -0.001414
      4.55029      3.39201      6.99718         0.002707     -0.004011     -0.003045
     -4.61211     -1.83500      8.15347         0.014100      0.017594      0.000842
     -1.87580     -0.25548      8.20483         0.020460     -0.018582      0.001097
     -1.87372     -0.31110     11.37102        -0.004920     -0.020551     -0.003906
     -0.67460      5.03747      6.39241        -0.000982      0.010656     -0.005737
     -0.61911      1.96241      6.47930         0.017163      0.001636      0.015107
     -0.57965      1.96618      3.35095         0.008542      0.006195     -0.005182
      0.73037     -1.93455      8.22674         0.028068      0.026620     -0.013341
      0.75281     -1.94123     11.44378        -0.007254      0.010791      0.002342
      0.88275     -4.99597      8.30447         0.000740      0.022477     -0.012095
      2.08602      0.24391      3.40231         0.014850     -0.020462      0.001038
      4.92670      1.87823      6.46755        -0.022501     -0.008014     -0.001523
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.25890625 eV

  ML energy  without entropy=     -319.25890625  ML energy(sigma->0) =     -319.25890625

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

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.18883806


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




--------------------------------------- Ionic step      285  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.37107   -14.08474   -13.69375     1.07684    -1.01962    -0.16886
  in kB     -28.61753   -28.04734   -27.26876     2.14433    -2.03039    -0.33626
  external pressure =      -27.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283946.11 kB
  total pressure  = 283918.13 kB
  Total+kin. 36135.038  365548.193  450071.172  -56014.279  380492.517  -72235.723
  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)
 -----------------------------------------------------------------------------------
      2.11566      0.23545      6.51398         0.015325     -0.010496     -0.003726
      0.38047     -4.17530      4.71843         0.109462      0.122943      0.021652
      1.24187     -2.36969      4.79889        -0.024294     -0.004923     -0.007472
      0.30662     -2.02772      5.24344        -0.009173      0.007823     -0.015659
      1.37585     -2.39326      3.71955         0.010756     -0.011372     -0.000069
      2.04045     -2.69944      5.45820        -0.003304     -0.005316      0.022172
     -5.03001     -1.74479      9.72330        -0.000531     -0.004880     -0.013999
     -4.22635     -3.37775      7.80318         0.002487     -0.014460     -0.002116
     -3.33677     -0.87469      7.86841        -0.027677     -0.010057      0.000707
     -1.76142      0.11413      9.79777        -0.000748      0.014833     -0.004760
     -1.74876      1.33668      2.42870         0.006223      0.002261      0.002392
     -1.72509      1.12651      7.36345        -0.001702      0.013603     -0.006838
     -1.05856      1.88516      4.90331        -0.000255      0.005079     -0.010603
     -0.80382      3.52463      6.96403         0.003395     -0.021366      0.003807
     -0.73730     -1.33634      7.78035        -0.007504      0.003429      0.000320
     -0.53511     -1.05237     11.91060         0.017870     -0.009028     -0.001103
     -4.41337      1.92257      9.53897        -0.126984     -0.110037      0.011574
      0.73143     -3.49106      7.69307        -0.002087     -0.031597     -0.002299
      0.83431      5.57293      6.67624         0.014191      0.004457     -0.000123
      0.77071      1.11395      3.08448        -0.018049      0.011582     -0.006116
      0.87005     -1.86677      9.83654         0.005123      0.000619      0.012481
      0.86856      1.43181      6.70077        -0.016417      0.015172     -0.002227
      1.47615     -4.92167      9.80612         0.006216     -0.002702      0.012154
      1.92759     -1.14114      7.54070        -0.020572     -0.013251      0.006612
      1.94213     -0.50388      4.85758         0.001622     -0.000886     -0.005899
     -2.08944      1.05668     12.22608        -0.006691      0.015841      0.010884
     -5.85883     -1.31917      7.24330         0.000239     -0.001813      0.000054
     -1.76140      5.96062      7.17695        -0.005317      0.009820      0.005897
      3.38422      1.20539      3.37840         0.001433      0.002216     -0.002591
      3.68566      0.90680      6.61249         0.014839      0.008971     -0.001450
      4.55031      3.39200      6.99726         0.002679     -0.003322     -0.003468
     -4.61212     -1.83498      8.15349         0.013177      0.015359      0.001098
     -1.87574     -0.25552      8.20483         0.016816     -0.017459      0.000171
     -1.87379     -0.31115     11.37105        -0.002908     -0.018651     -0.004490
     -0.67467      5.03751      6.39244        -0.000265      0.009384     -0.004928
     -0.61917      1.96241      6.47933         0.016589      0.000858      0.013714
     -0.57974      1.96614      3.35101         0.009626      0.005387     -0.005571
      0.73044     -1.93454      8.22674         0.024379      0.023058     -0.013093
      0.75277     -1.94120     11.44386        -0.006886      0.009464      0.000330
      0.88280     -4.99589      8.30441        -0.000792      0.017854     -0.009138
      2.08602      0.24394      3.40229         0.013798     -0.019874      0.003189
      4.92671      1.87824      6.46755        -0.024088     -0.008525     -0.001471
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.25890346 eV

  ML energy  without entropy=     -319.25890346  ML energy(sigma->0) =     -319.25890346

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

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.16842458


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




--------------------------------------- Ionic step      286  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.39503   -14.11179   -13.71227     1.04836    -1.04180    -0.17548
  in kB     -28.66524   -28.10121   -27.30564     2.08764    -2.07456    -0.34945
  external pressure =      -28.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283946.11 kB
  total pressure  = 283918.09 kB
  Total+kin. 36134.990  365548.139  450071.135  -56014.335  380492.473  -72235.736
  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)
 -----------------------------------------------------------------------------------
      2.11565      0.23543      6.51336         0.015383     -0.011044     -0.011542
      0.38118     -4.17232      4.71899         0.123014      0.170686      0.026933
      1.23881     -2.37774      4.79845        -0.066002     -0.102529     -0.008955
      0.30658     -2.02782      5.24334        -0.009550      0.008594     -0.016138
      1.37585     -2.39338      3.71924         0.010125     -0.013825     -0.002429
      2.04027     -2.69992      5.45818        -0.005670     -0.010467      0.022490
     -5.03001     -1.74474      9.72333        -0.000349     -0.004096     -0.013704
     -4.22637     -3.37771      7.80318         0.002285     -0.014061     -0.002287
     -3.33684     -0.87454      7.86849        -0.028304     -0.008685      0.001486
     -1.76151      0.11427      9.79778        -0.001341      0.016056     -0.004690
     -1.74874      1.33673      2.42871         0.006493      0.002784      0.002485
     -1.72522      1.12665      7.36355        -0.002973      0.014808     -0.005698
     -1.05856      1.88516      4.90330        -0.000373      0.004961     -0.010702
     -0.80392      3.52462      6.96405         0.002390     -0.021505      0.003797
     -0.73733     -1.33636      7.78036        -0.007736      0.002918      0.000129
     -0.53510     -1.05236     11.91059         0.018109     -0.008920     -0.001115
     -4.41149      1.92430      9.53911        -0.106423     -0.096657      0.012945
      0.73149     -3.49102      7.69284        -0.001513     -0.031193     -0.004878
      0.83432      5.57291      6.67623         0.014373      0.004240     -0.000308
      0.77071      1.11412      3.08404        -0.017997      0.013311     -0.011073
      0.87003     -1.86678      9.83655         0.004962      0.000467      0.012539
      0.86854      1.43195      6.70114        -0.016730      0.016620      0.001911
      1.47618     -4.92162      9.80611         0.006586     -0.002104      0.011870
      1.92759     -1.14112      7.54068        -0.020576     -0.013561      0.005887
      1.94276     -0.50137      4.85781         0.009951      0.028239     -0.004066
     -2.08942      1.05678     12.22594        -0.006372      0.016867      0.009385
     -5.85882     -1.31914      7.24331         0.000351     -0.001432      0.000228
     -1.76148      5.96055      7.17720        -0.006130      0.009177      0.008142
      3.38437      1.20568      3.37772         0.003085      0.006098     -0.011281
      3.68576      0.90686      6.61282         0.015893      0.009652      0.002677
      4.55035      3.39203      6.99727         0.003132     -0.002944     -0.003374
     -4.61213     -1.83499      8.15352         0.013091      0.015117      0.001439
     -1.87572     -0.25551      8.20483         0.017177     -0.017576      0.000097
     -1.87379     -0.31118     11.37108        -0.002870     -0.019112     -0.004152
     -0.67475      5.03759      6.39255        -0.001261      0.010266     -0.003626
     -0.61907      1.96238      6.47931         0.017895      0.000395      0.013477
     -0.57962      1.96609      3.35098         0.011102      0.004679     -0.005805
      0.73051     -1.93446      8.22675         0.025234      0.024032     -0.013080
      0.75278     -1.94121     11.44387        -0.006686      0.009404      0.000459
      0.88275     -4.99590      8.30441        -0.001412      0.017557     -0.009141
      2.08604      0.24410      3.40293         0.014120     -0.018223      0.010811
      4.92668      1.87821      6.46758        -0.024483     -0.008997     -0.001143
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.25969368 eV

  ML energy  without entropy=     -319.25969368  ML energy(sigma->0) =     -319.25969368

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

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.21211208
    curvature along the dimer direction:  -12.4032
    trial alpha (deg):    3.7644


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




--------------------------------------- Ionic step      287  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.43969   -14.15282   -13.71641     1.00015    -1.04587    -0.18347
  in kB     -28.75417   -28.18292   -27.31387     1.99162    -2.08266    -0.36534
  external pressure =      -28.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 282819.26 kB
  total pressure  = 282791.18 kB
  Total+kin. 31654.569  374353.484  442365.489  -47399.966  382370.300  -60290.084
  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)
 -----------------------------------------------------------------------------------
      2.11566      0.23542      6.51335         0.015140     -0.011427     -0.012157
      0.38137     -4.17189      4.71893         0.062481      0.111478      0.022298
      1.23867     -2.37763      4.79861        -0.057988     -0.106658     -0.016950
      0.30659     -2.02774      5.24337        -0.014796      0.010622     -0.013332
      1.37582     -2.39342      3.71930         0.009266     -0.012779      0.001301
      2.04027     -2.69989      5.45820        -0.007241     -0.009763      0.022459
     -5.03000     -1.74473      9.72333        -0.000346     -0.004347     -0.013661
     -4.22637     -3.37771      7.80318         0.002261     -0.014150     -0.002267
     -3.33683     -0.87456      7.86848        -0.028016     -0.008544      0.001444
     -1.76149      0.11425      9.79778        -0.001163      0.016092     -0.004746
     -1.74874      1.33672      2.42871         0.006443      0.002765      0.002434
     -1.72521      1.12663      7.36355        -0.002972      0.015108     -0.005659
     -1.05857      1.88516      4.90330        -0.000452      0.004992     -0.010499
     -0.80391      3.52462      6.96404         0.002077     -0.021820      0.004197
     -0.73732     -1.33637      7.78035        -0.007787      0.002935      0.000070
     -0.53510     -1.05236     11.91059         0.018116     -0.008885     -0.001082
     -4.41160      1.92397      9.53910        -0.046452     -0.037943      0.018685
      0.73148     -3.49102      7.69285        -0.001382     -0.031136     -0.005137
      0.83432      5.57291      6.67622         0.014412      0.004205     -0.000282
      0.77071      1.11410      3.08406        -0.018331      0.013554     -0.011091
      0.87003     -1.86678      9.83655         0.004963      0.000519      0.012451
      0.86854      1.43194      6.70112        -0.016659      0.016601      0.001947
      1.47618     -4.92162      9.80611         0.006564     -0.002157      0.011927
      1.92759     -1.14114      7.54066        -0.020416     -0.013343      0.005894
      1.94278     -0.50145      4.85777         0.010229      0.029924     -0.003064
     -2.08942      1.05677     12.22595        -0.006262      0.016872      0.009186
     -5.85882     -1.31914      7.24331         0.000271     -0.001535      0.000144
     -1.76147      5.96056      7.17716        -0.006416      0.009098      0.008427
      3.38436      1.20569      3.37771         0.002868      0.005889     -0.011166
      3.68575      0.90686      6.61282         0.016045      0.009706      0.002678
      4.55035      3.39203      6.99727         0.003131     -0.002973     -0.003385
     -4.61213     -1.83499      8.15352         0.013109      0.015110      0.001443
     -1.87572     -0.25552      8.20483         0.016991     -0.017796      0.000156
     -1.87379     -0.31118     11.37108        -0.002991     -0.019245     -0.004154
     -0.67475      5.03759      6.39254        -0.000897      0.010561     -0.004156
     -0.61907      1.96238      6.47931         0.018038      0.000255      0.013049
     -0.57962      1.96609      3.35099         0.011277      0.004670     -0.005907
      0.73051     -1.93446      8.22675         0.025150      0.023967     -0.012732
      0.75278     -1.94121     11.44387        -0.006604      0.009389      0.000478
      0.88275     -4.99591      8.30441        -0.001509      0.017591     -0.009069
      2.08604      0.24408      3.40292         0.014259     -0.018488      0.010978
      4.92668      1.87820      6.46758        -0.024411     -0.008913     -0.001151
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.25979307 eV

  ML energy  without entropy=     -319.25979307  ML energy(sigma->0) =     -319.25979307

      MLFF:  cpu time      0.0101: real time      0.0204
     LOOP+:  cpu time      0.0101: real time      0.0204

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.12972412
    dimer rotated by (deg.):    0.5769
    curvature along the dimer direction:  -12.4197


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




--------------------------------------- Ionic step      288  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.40663   -14.12965   -13.68305     1.02576    -1.02727    -0.19261
  in kB     -28.68834   -28.13678   -27.24745     2.04263    -2.04563    -0.38356
  external pressure =      -28.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283762.34 kB
  total pressure  = 283734.32 kB
  Total+kin. 35383.748  366868.798  448950.409  -54716.810  380794.782  -70400.931
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11572      0.23540      6.51360         0.022127     -0.013148     -0.003151
      0.37980     -4.17446      4.71906         0.031354      0.049603      0.017395
      1.24121     -2.37031      4.79883        -0.028062     -0.015965     -0.008947
      0.30564     -2.02677      5.24215        -0.002444      0.004527     -0.019579
      1.37665     -2.39470      3.71938         0.010976     -0.007716      0.009979
      2.03913     -2.69934      5.45973        -0.009212     -0.002556      0.015948
     -5.02981     -1.74518      9.72306        -0.001891     -0.004612     -0.005467
     -4.22601     -3.37756      7.80301         0.004044     -0.018692     -0.004450
     -3.33658     -0.87477      7.86841        -0.033320     -0.009991     -0.000301
     -1.76136      0.11426      9.79778        -0.000950      0.017792     -0.008374
     -1.74864      1.33690      2.42877         0.002467      0.003625     -0.000513
     -1.72486      1.12629      7.36317        -0.000635      0.017494     -0.008463
     -1.05810      1.88552      4.90312         0.000223      0.005742     -0.006286
     -0.80358      3.52471      6.96443         0.003794     -0.027903      0.001559
     -0.73736     -1.33625      7.78072        -0.010110      0.003662     -0.001244
     -0.53486     -1.05238     11.91020         0.014655     -0.006878      0.000987
     -4.41486      1.92269      9.54129        -0.046923     -0.032974      0.018252
      0.73114     -3.49082      7.69326        -0.000508     -0.048067     -0.001711
      0.83440      5.57298      6.67573         0.021674      0.007106      0.001369
      0.77072      1.11395      3.08440        -0.007073      0.004870     -0.007163
      0.87041     -1.86678      9.83662         0.005619      0.001778     -0.003657
      0.86886      1.43163      6.70054        -0.019233      0.019157     -0.001355
      1.47620     -4.92194      9.80613         0.005996     -0.001859      0.013997
      1.92739     -1.14110      7.54043        -0.020979     -0.013779      0.006783
      1.94231     -0.50395      4.85723         0.002832      0.000908      0.002613
     -2.08933      1.05663     12.22640        -0.007169      0.013282      0.007533
     -5.85873     -1.31921      7.24323         0.000163     -0.002433      0.000094
     -1.76097      5.96074      7.17671        -0.007600      0.009603      0.006302
      3.38418      1.20549      3.37849        -0.005469     -0.001426     -0.002979
      3.68593      0.90685      6.61252        -0.002283     -0.002722     -0.000338
      4.55025      3.39203      6.99692         0.001865     -0.004690     -0.001742
     -4.61199     -1.83499      8.15340         0.011588      0.016413     -0.002837
     -1.87590     -0.25545      8.20485         0.024105     -0.016193      0.001641
     -1.87353     -0.31105     11.37092        -0.007572     -0.019061      0.000534
     -0.67441      5.03741      6.39230        -0.003392      0.010113     -0.008151
     -0.61882      1.96241      6.47926         0.012233      0.003813      0.012098
     -0.57933      1.96630      3.35074         0.001246      0.008213     -0.002852
      0.73027     -1.93447      8.22668         0.029995      0.026381     -0.006456
      0.75291     -1.94126     11.44354        -0.003794      0.010232      0.009948
      0.88258     -4.99611      8.30460         0.005805      0.030839     -0.014663
      2.08609      0.24372      3.40235         0.012117     -0.013070     -0.005924
      4.92655      1.87817      6.46753        -0.006259     -0.001417     -0.000431
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.25921198 eV

  ML energy  without entropy=     -319.25921198  ML energy(sigma->0) =     -319.25921198

      MLFF:  cpu time      0.0101: real time      0.0269
     LOOP+:  cpu time      0.0101: real time      0.0269

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.06120552


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




--------------------------------------- Ionic step      289  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.44562   -14.17870   -13.67141     0.97005    -1.03544    -0.21827
  in kB     -28.76597   -28.23445   -27.22426     1.93168    -2.06190    -0.43465
  external pressure =      -28.07 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283762.34 kB
  total pressure  = 283734.27 kB
  Total+kin. 35383.670  366868.701  448950.432  -54716.921  380794.766  -70400.982
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11578      0.23534      6.51319         0.029559     -0.016053     -0.002523
      0.37906     -4.17353      4.71974        -0.053811     -0.030331      0.013159
      1.24049     -2.37099      4.79876        -0.032211     -0.028013     -0.010512
      0.30458     -2.02572      5.24074         0.005030      0.000866     -0.023896
      1.37752     -2.39627      3.71919         0.011178     -0.003714      0.021032
      2.03769     -2.69923      5.46141        -0.015735      0.000473      0.009053
     -5.02959     -1.74560      9.72279        -0.003378     -0.004317      0.003861
     -4.22564     -3.37735      7.80281         0.005747     -0.023320     -0.007001
     -3.33636     -0.87485      7.86841        -0.039496     -0.009925     -0.001404
     -1.76129      0.11441      9.79779        -0.001167      0.021022     -0.012328
     -1.74851      1.33713      2.42885        -0.001633      0.005116     -0.003682
     -1.72460      1.12604      7.36286         0.000531      0.021744     -0.010235
     -1.05759      1.88591      4.90292         0.000745      0.006464     -0.001568
     -0.80332      3.52480      6.96487         0.004227     -0.035033     -0.000899
     -0.73743     -1.33615      7.78112        -0.012960      0.003919     -0.002953
     -0.53458     -1.05238     11.90977         0.011141     -0.004528      0.003270
     -4.41649      1.92282      9.54382         0.040390      0.051048      0.025140
      0.73083     -3.49056      7.69347         0.001215     -0.066036     -0.001078
      0.83449      5.57303      6.67518         0.029857      0.010012      0.002988
      0.77073      1.11395      3.08431         0.004923     -0.002472     -0.008307
      0.87081     -1.86680      9.83671         0.006165      0.003047     -0.021315
      0.86918      1.43144      6.70028        -0.022314      0.023515     -0.000403
      1.47627     -4.92224      9.80614         0.005754     -0.000937      0.016013
      1.92717     -1.14105      7.54012        -0.021423     -0.014359      0.006968
      1.94249     -0.50403      4.85685         0.004150      0.002842      0.011950
     -2.08921      1.05658     12.22676        -0.007690      0.010485      0.003869
     -5.85862     -1.31925      7.24315         0.000082     -0.003108      0.000140
     -1.76051      5.96088      7.17645        -0.010093      0.009368      0.006747
      3.38414      1.20560      3.37860        -0.013026     -0.005412     -0.003399
      3.68622      0.90690      6.61255        -0.021017     -0.015523      0.000880
      4.55019      3.39207      6.99655         0.000974     -0.006188      0.000142
     -4.61184     -1.83502      8.15330         0.009851      0.017568     -0.007139
     -1.87606     -0.25537      8.20488         0.032077     -0.014798      0.003250
     -1.87325     -0.31094     11.37078        -0.012675     -0.019517      0.006036
     -0.67413      5.03729      6.39216        -0.006812      0.010908     -0.011671
     -0.61843      1.96240      6.47919         0.007473      0.007033      0.010332
     -0.57888      1.96648      3.35046        -0.007923      0.011312      0.000119
      0.73008     -1.93439      8.22660         0.036136      0.030016      0.000793
      0.75308     -1.94132     11.44319        -0.000419      0.011067      0.020485
      0.88234     -4.99634      8.30482         0.013033      0.044999     -0.020691
      2.08615      0.24348      3.40242         0.010291     -0.005624     -0.015922
      4.92636      1.87810      6.46752         0.013251      0.006382      0.000696
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.25936773 eV

  ML energy  without entropy=     -319.25936773  ML energy(sigma->0) =     -319.25936773

      MLFF:  cpu time      0.0100: real time      0.0293
     LOOP+:  cpu time      0.0100: real time      0.0293

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.06978020


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




--------------------------------------- Ionic step      290  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.47680   -14.21288   -13.69019     0.93388    -1.05836    -0.22600
  in kB     -28.82806   -28.30252   -27.26166     1.85967    -2.10754    -0.45005
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283762.34 kB
  total pressure  = 283734.21 kB
  Total+kin. 35383.608  366868.633  448950.394  -54716.993  380794.720  -70400.997
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11577      0.23532      6.51257         0.029576     -0.016626     -0.010377
      0.37980     -4.17048      4.72028        -0.049031      0.008693      0.017877
      1.23741     -2.37902      4.79834        -0.073282     -0.126180     -0.012666
      0.30454     -2.02581      5.24065         0.004352      0.001684     -0.024227
      1.37752     -2.39641      3.71889         0.010405     -0.006169      0.019090
      2.03751     -2.69971      5.46140        -0.018519     -0.004631      0.009190
     -5.02959     -1.74555      9.72282        -0.003196     -0.003563      0.004162
     -4.22566     -3.37731      7.80281         0.005547     -0.022938     -0.007171
     -3.33643     -0.87470      7.86849        -0.040079     -0.008544     -0.000638
     -1.76138      0.11455      9.79781        -0.001711      0.022216     -0.012260
     -1.74849      1.33718      2.42886        -0.001369      0.005636     -0.003597
     -1.72472      1.12618      7.36297        -0.000732      0.022981     -0.009106
     -1.05760      1.88590      4.90291         0.000616      0.006350     -0.001638
     -0.80342      3.52480      6.96489         0.003174     -0.035221     -0.000848
     -0.73745     -1.33617      7.78113        -0.013193      0.003399     -0.003163
     -0.53457     -1.05237     11.90976         0.011380     -0.004414      0.003262
     -4.41463      1.92450      9.54397         0.069888      0.073650      0.027278
      0.73089     -3.49052      7.69324         0.001812     -0.065587     -0.003650
      0.83450      5.57302      6.67517         0.030045      0.009797      0.002800
      0.77073      1.11411      3.08388         0.004948     -0.000720     -0.013257
      0.87080     -1.86681      9.83672         0.006004      0.002905     -0.021274
      0.86915      1.43158      6.70065        -0.022583      0.024933      0.003729
      1.47630     -4.92219      9.80612         0.006116     -0.000349      0.015735
      1.92717     -1.14103      7.54010        -0.021407     -0.014652      0.006210
      1.94312     -0.50153      4.85707         0.012477      0.032059      0.014187
     -2.08919      1.05667     12.22663        -0.007347      0.011501      0.002365
     -5.85861     -1.31922      7.24317         0.000184     -0.002739      0.000303
     -1.76059      5.96081      7.17670        -0.010946      0.008722      0.009049
      3.38428      1.20589      3.37792        -0.011426     -0.001555     -0.012081
      3.68632      0.90696      6.61289        -0.019976     -0.014854      0.004987
      4.55023      3.39210      6.99656         0.001424     -0.005819      0.000233
     -4.61184     -1.83503      8.15333         0.009765      0.017320     -0.006797
     -1.87604     -0.25536      8.20488         0.032412     -0.014954      0.003184
     -1.87326     -0.31097     11.37081        -0.012653     -0.019998      0.006368
     -0.67422      5.03737      6.39227        -0.007745      0.011826     -0.010451
     -0.61833      1.96237      6.47917         0.008780      0.006560      0.010040
     -0.57876      1.96643      3.35043        -0.006453      0.010622     -0.000128
      0.73015     -1.93431      8.22661         0.036963      0.030962      0.000850
      0.75309     -1.94132     11.44320        -0.000206      0.011005      0.020618
      0.88230     -4.99635      8.30482         0.012435      0.044699     -0.020671
      2.08617      0.24363      3.40306         0.010655     -0.003948     -0.008534
      4.92633      1.87807      6.46755         0.012894      0.005942      0.001018
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26036771 eV

  ML energy  without entropy=     -319.26036771  ML energy(sigma->0) =     -319.26036771

      MLFF:  cpu time      0.0101: real time      0.0189
     LOOP+:  cpu time      0.0101: real time      0.0189

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.14646502
    curvature along the dimer direction:  -12.4364
    trial alpha (deg):    2.3885


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




--------------------------------------- Ionic step      291  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.45198   -14.19205   -13.69186     0.95449    -1.05584    -0.22486
  in kB     -28.77864   -28.26104   -27.26500     1.90070    -2.10252    -0.44778
  external pressure =      -28.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284963.87 kB
  total pressure  = 284935.77 kB
  Total+kin. 37141.697  371922.807  445742.814  -45236.141  381894.535  -54374.552
  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)
 -----------------------------------------------------------------------------------
      2.11577      0.23531      6.51256         0.029453     -0.016827     -0.010561
      0.37962     -4.17044      4.72020        -0.021895      0.034426      0.021191
      1.23730     -2.37895      4.79846        -0.068263     -0.127380     -0.017862
      0.30453     -2.02574      5.24068         0.001033      0.002916     -0.022478
      1.37749     -2.39644      3.71896         0.009752     -0.005681      0.021104
      2.03749     -2.69968      5.46142        -0.019290     -0.004799      0.009495
     -5.02958     -1.74554      9.72282        -0.003193     -0.003536      0.004097
     -4.22566     -3.37731      7.80281         0.005502     -0.022951     -0.007136
     -3.33642     -0.87472      7.86848        -0.040159     -0.008359     -0.000532
     -1.76136      0.11452      9.79780        -0.001901      0.022304     -0.012319
     -1.74848      1.33717      2.42886        -0.001385      0.005615     -0.003598
     -1.72471      1.12616      7.36296        -0.000857      0.023078     -0.008957
     -1.05760      1.88590      4.90291         0.000598      0.006369     -0.001688
     -0.80341      3.52479      6.96488         0.003200     -0.035245     -0.000846
     -0.73745     -1.33618      7.78112        -0.013266      0.003482     -0.003124
     -0.53457     -1.05237     11.90976         0.011418     -0.004469      0.003309
     -4.41438      1.92457      9.54398         0.042710      0.047316      0.024511
      0.73089     -3.49052      7.69325         0.001793     -0.065850     -0.003635
      0.83450      5.57302      6.67517         0.030000      0.009751      0.002800
      0.77073      1.11410      3.08389         0.004711     -0.000566     -0.013296
      0.87080     -1.86681      9.83672         0.006019      0.002947     -0.021196
      0.86916      1.43157      6.70063        -0.022586      0.024934      0.003685
      1.47630     -4.92219      9.80612         0.006118     -0.000399      0.015867
      1.92717     -1.14105      7.54008        -0.021351     -0.014480      0.006323
      1.94314     -0.50161      4.85705         0.012537      0.032795      0.014284
     -2.08919      1.05666     12.22664        -0.007395      0.011416      0.002201
     -5.85861     -1.31922      7.24317         0.000239     -0.002721      0.000330
     -1.76058      5.96082      7.17667        -0.011010      0.008686      0.009006
      3.38428      1.20590      3.37791        -0.011541     -0.001739     -0.011996
      3.68631      0.90696      6.61289        -0.019747     -0.014745      0.004955
      4.55023      3.39210      6.99656         0.001443     -0.005794      0.000216
     -4.61184     -1.83503      8.15333         0.009848      0.017214     -0.006891
     -1.87604     -0.25537      8.20488         0.032588     -0.014969      0.003154
     -1.87325     -0.31097     11.37081        -0.012565     -0.019941      0.006378
     -0.67421      5.03737      6.39227        -0.007664      0.011764     -0.010454
     -0.61832      1.96237      6.47917         0.008818      0.006467      0.010005
     -0.57876      1.96643      3.35044        -0.006351      0.010534     -0.000134
      0.73015     -1.93431      8.22661         0.036977      0.030873      0.000817
      0.75309     -1.94132     11.44320        -0.000249      0.010987      0.020552
      0.88229     -4.99636      8.30482         0.012470      0.044939     -0.020708
      2.08618      0.24362      3.40304         0.010654     -0.004243     -0.007891
      4.92633      1.87807      6.46755         0.012788      0.005879      0.001021
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26038585 eV

  ML energy  without entropy=     -319.26038585  ML energy(sigma->0) =     -319.26038585

      MLFF:  cpu time      0.0106: real time      0.0135
     LOOP+:  cpu time      0.0106: real time      0.0135

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.14561734
    dimer rotated by (deg.):    0.6492
    curvature along the dimer direction:  -12.4482


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




--------------------------------------- Ionic step      292  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.40415   -14.16853   -13.66696     0.99538    -1.04430    -0.25655
  in kB     -28.68339   -28.21420   -27.21540     1.98213    -2.07954    -0.51088
  external pressure =      -28.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284079.80 kB
  total pressure  = 284051.76 kB
  Total+kin. 35692.635  368336.731  448125.915  -52156.868  381226.610  -66140.320
  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)
 -----------------------------------------------------------------------------------
      2.11606      0.23517      6.51284         0.023153     -0.012721     -0.002636
      0.37795     -4.17315      4.72040        -0.048504     -0.023540      0.015798
      1.23979     -2.37132      4.79864        -0.024127     -0.036818     -0.004481
      0.30369     -2.02480      5.23933         0.005125     -0.000090     -0.025100
      1.37837     -2.39767      3.71921         0.011244     -0.000904      0.023918
      2.03632     -2.69911      5.46295        -0.024631      0.003753      0.000462
     -5.02943     -1.74601      9.72259        -0.004599     -0.003481      0.008720
     -4.22527     -3.37735      7.80259         0.005717     -0.013369     -0.008952
     -3.33648     -0.87501      7.86840        -0.023162      0.001796     -0.001462
     -1.76124      0.11469      9.79771        -0.001762      0.021150     -0.009199
     -1.74840      1.33737      2.42889        -0.004557      0.004682     -0.005079
     -1.72437      1.12599      7.36251        -0.002582      0.014277     -0.005089
     -1.05714      1.88629      4.90273         0.000895      0.006999      0.003231
     -0.80306      3.52461      6.96524         0.004784     -0.018234     -0.004169
     -0.73759     -1.33604      7.78145        -0.003913     -0.004256     -0.005183
     -0.53426     -1.05243     11.90942         0.003014      0.000710      0.004993
     -4.41772      1.92324      9.54623         0.036256      0.046037      0.023457
      0.73057     -3.49086      7.69365         0.000909     -0.041917     -0.003035
      0.83481      5.57316      6.67472         0.020335      0.002925      0.003955
      0.77078      1.11392      3.08419         0.011923     -0.008160     -0.008615
      0.87121     -1.86679      9.83662         0.006293      0.003897     -0.023577
      0.86929      1.43145      6.70004        -0.008361      0.015891      0.001263
      1.47636     -4.92250      9.80627         0.003993      0.000061      0.010153
      1.92681     -1.14113      7.53992        -0.009421     -0.006521     -0.000955
      1.94265     -0.50423      4.85660         0.004590      0.002749      0.015864
     -2.08917      1.05661     12.22711        -0.004726      0.000943     -0.003959
     -5.85852     -1.31932      7.24309         0.000542     -0.002800      0.000744
     -1.76018      5.96107      7.17627        -0.007867      0.000912     -0.000326
      3.38399      1.20563      3.37870        -0.008859     -0.004074     -0.003166
      3.68630      0.90682      6.61257        -0.022339     -0.017731      0.002240
      4.55014      3.39205      6.99622        -0.000266     -0.003076      0.001783
     -4.61163     -1.83489      8.15316         0.002653      0.004245     -0.009169
     -1.87596     -0.25542      8.20493         0.021862     -0.003792     -0.001446
     -1.87311     -0.31099     11.37071        -0.007767     -0.006359      0.008948
     -0.67394      5.03727      6.39194        -0.006061      0.002957     -0.006046
     -0.61804      1.96246      6.47921        -0.002245      0.006226      0.001320
     -0.57855      1.96673      3.35021        -0.011286      0.006722      0.004579
      0.73020     -1.93410      8.22655         0.022346      0.010271      0.005885
      0.75321     -1.94128     11.44305         0.004191      0.005932      0.019298
      0.88224     -4.99619      8.30484         0.013335      0.032971     -0.011565
      2.08629      0.24321      3.40232         0.003744      0.005502     -0.014840
      4.92631      1.87809      6.46751         0.020131      0.006233      0.001440
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.25965112 eV

  ML energy  without entropy=     -319.25965112  ML energy(sigma->0) =     -319.25965112

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

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.06312034


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




--------------------------------------- Ionic step      293  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.29743   -14.14222   -13.65619     1.06047    -1.06736    -0.35603
  in kB     -28.47089   -28.16181   -27.19395     2.11175    -2.12547    -0.70898
  external pressure =      -27.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284079.80 kB
  total pressure  = 284051.86 kB
  Total+kin. 35692.847  368336.784  448125.937  -52156.739  381226.564  -66140.518
  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)
 -----------------------------------------------------------------------------------
      2.11680      0.23472      6.51195         0.006565     -0.004119     -0.002934
      0.37508     -4.17217      4.72213        -0.035780     -0.006890      0.022430
      1.23799     -2.37216      4.79832        -0.003366     -0.059566      0.011208
      0.30139     -2.02241      5.23567         0.005798     -0.002727     -0.028416
      1.38058     -2.40129      3.71926         0.011338      0.006360      0.031840
      2.03276     -2.69878      5.46694        -0.047849      0.012307     -0.022163
     -5.02901     -1.74706      9.72206        -0.007756     -0.001309      0.021320
     -4.22431     -3.37736      7.80201         0.005655      0.012449     -0.014030
     -3.33679     -0.87542      7.86837         0.019273      0.032259     -0.001649
     -1.76110      0.11542      9.79748        -0.003296      0.021469     -0.001088
     -1.74814      1.33800      2.42900        -0.012137      0.003563     -0.008692
     -1.72375      1.12585      7.36159        -0.010634     -0.005047      0.008229
     -1.05599      1.88730      4.90223         0.001284      0.008383      0.015667
     -0.80236      3.52410      6.96621         0.006209      0.025237     -0.012640
     -0.73800     -1.33573      7.78230         0.019635     -0.025532     -0.010985
     -0.53340     -1.05254     11.90850        -0.018109      0.014328      0.009468
     -4.42089      1.92431      9.55246         0.026547      0.034045      0.019302
      0.72989     -3.49162      7.69414         0.000116      0.020648     -0.008209
      0.83563      5.57350      6.67353        -0.004402     -0.015490      0.006463
      0.77090      1.11384      3.08389         0.030039     -0.022903     -0.009418
      0.87224     -1.86677      9.83638         0.006631      0.006098     -0.029455
      0.86956      1.43147      6.69940         0.027845     -0.003873      0.005595
      1.47662     -4.92320      9.80661        -0.000572      0.002654     -0.005033
      1.92587     -1.14132      7.53938         0.021855      0.013918     -0.021635
      1.94306     -0.50474      4.85595         0.005745      0.002488      0.026058
     -2.08905      1.05668     12.22803         0.002954     -0.023739     -0.024232
     -5.85827     -1.31948      7.24292         0.001741     -0.002003      0.002313
     -1.75932      5.96158      7.17579        -0.002081     -0.021032     -0.018708
      3.38360      1.20572      3.37897         0.001917     -0.000619     -0.002554
      3.68652      0.90662      6.61261        -0.025773     -0.023461      0.005770
      4.55001      3.39199      6.99538        -0.003483      0.005002      0.006035
     -4.61109     -1.83458      8.15279        -0.016151     -0.030368     -0.014395
     -1.87568     -0.25555      8.20505        -0.004646      0.024810     -0.013583
     -1.87273     -0.31113     11.37052         0.005018      0.027743      0.016476
     -0.67343      5.03722      6.39136        -0.004114     -0.017563      0.008515
     -0.61702      1.96260      6.47927        -0.027509      0.004159     -0.022038
     -0.57772      1.96736      3.34956        -0.020027     -0.005217      0.016146
      0.73051     -1.93332      8.22640        -0.013604     -0.040887      0.019307
      0.75357     -1.94119     11.44268         0.016183     -0.007423      0.016216
      0.88197     -4.99580      8.30490         0.014152      0.001619      0.012148
      2.08666      0.24253      3.40205        -0.013190      0.034376     -0.012016
      4.92616      1.87806      6.46747         0.037975      0.005851      0.003365
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26002824 eV

  ML energy  without entropy=     -319.26002824  ML energy(sigma->0) =     -319.26002824

      MLFF:  cpu time      0.0100: real time      0.0209
     LOOP+:  cpu time      0.0100: real time      0.0209

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.06070434


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




--------------------------------------- Ionic step      294  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.32280   -14.17069   -13.67494     1.02974    -1.08969    -0.36314
  in kB     -28.52140   -28.21850   -27.23131     2.05054    -2.16993    -0.72313
  external pressure =      -27.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284079.80 kB
  total pressure  = 284051.81 kB
  Total+kin. 35692.797  368336.727  448125.899  -52156.800  381226.520  -66140.533
  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)
 -----------------------------------------------------------------------------------
      2.11679      0.23469      6.51133         0.006611     -0.004723     -0.010776
      0.37578     -4.16910      4.72265        -0.023289      0.039789      0.028307
      1.23489     -2.38018      4.79794        -0.044028     -0.157679      0.008542
      0.30135     -2.02248      5.23558         0.004993     -0.001830     -0.028662
      1.38057     -2.40143      3.71898         0.010450      0.003897      0.030068
      2.03258     -2.69925      5.46694        -0.050996      0.006915     -0.022107
     -5.02900     -1.74700      9.72209        -0.007570     -0.000537      0.021604
     -4.22433     -3.37732      7.80201         0.005447      0.012824     -0.014190
     -3.33685     -0.87528      7.86845         0.018656      0.033668     -0.000859
     -1.76118      0.11556      9.79749        -0.003870      0.022654     -0.001036
     -1.74812      1.33804      2.42901        -0.011875      0.004080     -0.008607
     -1.72387      1.12598      7.36170        -0.011922     -0.003789      0.009383
     -1.05599      1.88730      4.90223         0.001155      0.008273      0.015581
     -0.80246      3.52409      6.96623         0.005168      0.025027     -0.012591
     -0.73802     -1.33576      7.78231         0.019389     -0.026034     -0.011193
     -0.53339     -1.05253     11.90850        -0.017862      0.014429      0.009470
     -4.41896      1.92601      9.55260         0.048510      0.049227      0.020406
      0.72994     -3.49158      7.69391         0.000727      0.020984     -0.010726
      0.83564      5.57348      6.67352        -0.004222     -0.015705      0.006267
      0.77090      1.11400      3.08346         0.030005     -0.021112     -0.014361
      0.87223     -1.86678      9.83639         0.006475      0.005968     -0.029396
      0.86954      1.43160      6.69976         0.027603     -0.002465      0.009696
      1.47665     -4.92315      9.80659        -0.000213      0.003226     -0.005277
      1.92587     -1.14131      7.53935         0.021899      0.013660     -0.022417
      1.94370     -0.50227      4.85616         0.014075      0.031726      0.028560
     -2.08903      1.05677     12.22789         0.003288     -0.022752     -0.025754
     -5.85826     -1.31946      7.24294         0.001859     -0.001625      0.002486
     -1.75940      5.96152      7.17602        -0.002937     -0.021601     -0.016388
      3.38374      1.20602      3.37829         0.003495      0.003216     -0.011232
      3.68662      0.90668      6.61295        -0.024719     -0.022779      0.009858
      4.55005      3.39203      6.99539        -0.003028      0.005373      0.006120
     -4.61110     -1.83459      8.15282        -0.016205     -0.030646     -0.014083
     -1.87566     -0.25554      8.20505        -0.004267      0.024650     -0.013648
     -1.87274     -0.31116     11.37055         0.005076      0.027273      0.016811
     -0.67351      5.03730      6.39147        -0.005038     -0.016659      0.009741
     -0.61692      1.96257      6.47925        -0.026246      0.003691     -0.022332
     -0.57760      1.96731      3.34954        -0.018562     -0.005907      0.015898
      0.73058     -1.93324      8.22640        -0.012805     -0.039954      0.019366
      0.75358     -1.94120     11.44269         0.016384     -0.007491      0.016332
      0.88192     -4.99581      8.30490         0.013561      0.001409      0.012152
      2.08668      0.24269      3.40268        -0.012772      0.035927     -0.004697
      4.92613      1.87803      6.46751         0.037599      0.005402      0.003683
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26122051 eV

  ML energy  without entropy=     -319.26122051  ML energy(sigma->0) =     -319.26122051

      MLFF:  cpu time      0.0112: real time      0.0123
     LOOP+:  cpu time      0.0112: real time      0.0123

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.16393367
    curvature along the dimer direction:  -12.4548
    trial alpha (deg):    2.8635


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




--------------------------------------- Ionic step      295  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.35927   -14.20275   -13.67615     0.99249    -1.09190    -0.36760
  in kB     -28.59403   -28.28235   -27.23372     1.97638    -2.17432    -0.73201
  external pressure =      -28.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 282977.99 kB
  total pressure  = 282949.95 kB
  Total+kin. 33329.805  372004.929  443515.130  -48046.728  381958.947  -60233.972
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11680      0.23468      6.51133         0.006482     -0.004876     -0.011100
      0.37593     -4.16877      4.72262        -0.070154     -0.006231      0.025035
      1.23481     -2.38010      4.79802        -0.041312     -0.159623      0.005579
      0.30134     -2.02241      5.23562         0.002898     -0.000981     -0.027576
      1.38054     -2.40146      3.71905         0.010207      0.004622      0.030740
      2.03255     -2.69923      5.46694        -0.051239      0.007181     -0.021671
     -5.02899     -1.74700      9.72209        -0.007571     -0.000720      0.021648
     -4.22433     -3.37733      7.80200         0.005440      0.012799     -0.014190
     -3.33685     -0.87529      7.86844         0.018855      0.033747     -0.000887
     -1.76116      0.11554      9.79749        -0.003729      0.022677     -0.001037
     -1.74812      1.33804      2.42900        -0.011895      0.004076     -0.008634
     -1.72387      1.12597      7.36169        -0.011938     -0.003651      0.009453
     -1.05599      1.88730      4.90223         0.001067      0.008311      0.015665
     -0.80246      3.52409      6.96622         0.004923      0.025018     -0.012329
     -0.73802     -1.33577      7.78230         0.019384     -0.026090     -0.011251
     -0.53339     -1.05253     11.90850        -0.017863      0.014454      0.009491
     -4.41905      1.92577      9.55257         0.094993      0.094809      0.024356
      0.72994     -3.49159      7.69392         0.000799      0.021205     -0.010989
      0.83564      5.57348      6.67352        -0.004189     -0.015717      0.006291
      0.77090      1.11399      3.08348         0.030020     -0.021136     -0.014358
      0.87223     -1.86678      9.83639         0.006466      0.005996     -0.029467
      0.86954      1.43159      6.69975         0.027431     -0.002358      0.009719
      1.47665     -4.92315      9.80659        -0.000214      0.003201     -0.005348
      1.92587     -1.14133      7.53933         0.021804      0.013556     -0.022195
      1.94371     -0.50233      4.85615         0.014381      0.033103      0.028113
     -2.08903      1.05676     12.22790         0.003309     -0.022670     -0.025847
     -5.85826     -1.31945      7.24293         0.001804     -0.001721      0.002425
     -1.75940      5.96153      7.17600        -0.003036     -0.021977     -0.016467
      3.38374      1.20602      3.37828         0.003532      0.003159     -0.011172
      3.68661      0.90668      6.61294        -0.024538     -0.022688      0.009865
      4.55005      3.39203      6.99539        -0.003026      0.005395      0.006115
     -4.61110     -1.83460      8.15282        -0.016215     -0.030602     -0.014103
     -1.87566     -0.25555      8.20505        -0.004439      0.024600     -0.013656
     -1.87273     -0.31116     11.37054         0.005006      0.027163      0.016791
     -0.67351      5.03730      6.39146        -0.004865     -0.016583      0.009454
     -0.61692      1.96257      6.47925        -0.025913      0.003465     -0.022585
     -0.57760      1.96731      3.34954        -0.018507     -0.005941      0.015864
      0.73057     -1.93324      8.22640        -0.012635     -0.039829      0.019464
      0.75358     -1.94120     11.44269         0.016465     -0.007504      0.016391
      0.88192     -4.99582      8.30490         0.013449      0.001149      0.012272
      2.08668      0.24267      3.40266        -0.012999      0.035834     -0.003599
      4.92613      1.87803      6.46750         0.037558      0.005374      0.003736
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26118467 eV

  ML energy  without entropy=     -319.26118467  ML energy(sigma->0) =     -319.26118467

      MLFF:  cpu time      0.0117: real time      0.0118
     LOOP+:  cpu time      0.0117: real time      0.0118

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.16497669
    alpha smaller than MINROT, no rotation 


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




--------------------------------------- Ionic step      296  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.26079   -14.10965   -13.64695     1.08652    -1.07227    -0.34818
  in kB     -28.39791   -28.09694   -27.17557     2.16362    -2.13524    -0.69333
  external pressure =      -27.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284079.80 kB
  total pressure  = 284051.91 kB
  Total+kin. 35692.920  368336.849  448125.955  -52156.687  381226.555  -66140.503
  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)
 -----------------------------------------------------------------------------------
      2.11711      0.23453      6.51164        -0.001981     -0.001898     -0.002914
      0.37379     -4.17200      4.72286        -0.002114      0.025808      0.026678
      1.23747     -2.37233      4.79828        -0.003427     -0.059050      0.012235
      0.30055     -2.02152      5.23415         0.005598     -0.003856     -0.028744
      1.38147     -2.40262      3.71945         0.011906      0.008282      0.031574
      2.03120     -2.69857      5.46834        -0.047714      0.011521     -0.023053
     -5.02888     -1.74747      9.72197        -0.008252     -0.001541      0.016905
     -4.22392     -3.37731      7.80173         0.005242      0.013246     -0.015379
     -3.33681     -0.87543      7.86834         0.024433      0.036534     -0.001512
     -1.76106      0.11580      9.79739        -0.003620      0.021043      0.001989
     -1.74810      1.33825      2.42899        -0.008589      0.002261     -0.005541
     -1.72357      1.12577      7.36128        -0.011494     -0.006248      0.008494
     -1.05554      1.88773      4.90212        -0.000299      0.008360      0.013925
     -0.80207      3.52403      6.96651         0.005981      0.030334     -0.014353
     -0.73805     -1.33574      7.78257         0.021356     -0.028020     -0.011950
     -0.53317     -1.05251     11.90821        -0.018533      0.015182      0.010333
     -4.42207      1.92479      9.55490        -0.006379      0.001481      0.015419
      0.72962     -3.49181      7.69429         0.000739      0.033171     -0.009857
      0.83592      5.57355      6.67311        -0.010031     -0.019463      0.006974
      0.77109      1.11369      3.08375         0.020385     -0.017832     -0.009876
      0.87266     -1.86673      9.83615         0.007066      0.005959     -0.017348
      0.86980      1.43145      6.69917         0.029038     -0.005693      0.005350
      1.47671     -4.92345      9.80672        -0.000511      0.003948     -0.008922
      1.92562     -1.14133      7.53907         0.024877      0.012392     -0.021800
      1.94321     -0.50506      4.85581         0.005983      0.003416      0.020947
     -2.08900      1.05658     12.22826         0.001999     -0.022527     -0.023698
     -5.85816     -1.31956      7.24287         0.002074     -0.000991      0.002357
     -1.75900      5.96168      7.17550        -0.002506     -0.022864     -0.019560
      3.38346      1.20574      3.37910         0.009575      0.002975     -0.002308
      3.68648      0.90643      6.61264        -0.011159     -0.015059      0.005807
      4.54995      3.39200      6.99509        -0.003432      0.005921      0.007307
     -4.61097     -1.83461      8.15258        -0.015632     -0.032286     -0.009226
     -1.87560     -0.25548      8.20503        -0.008232      0.027046     -0.013514
     -1.87257     -0.31105     11.37052         0.005681      0.030925      0.011842
     -0.67325      5.03712      6.39117        -0.000480     -0.018474      0.012723
     -0.61678      1.96268      6.47918        -0.025252      0.001921     -0.020668
     -0.57751      1.96758      3.34940        -0.015535     -0.010707      0.016584
      0.73056     -1.93324      8.22643        -0.017340     -0.045990      0.013474
      0.75378     -1.94119     11.44262         0.013784     -0.007787      0.008508
      0.88194     -4.99565      8.30498         0.012309     -0.010667      0.014572
      2.08673      0.24243      3.40185        -0.012100      0.029784     -0.006615
      4.92630      1.87808      6.46748         0.026587     -0.000558      0.002843
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26021039 eV

  ML energy  without entropy=     -319.26021039  ML energy(sigma->0) =     -319.26021039

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

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.06040198


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




--------------------------------------- Ionic step      297  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.15991   -14.01967   -13.62215     1.15881    -1.08645    -0.32678
  in kB     -28.19703   -27.91777   -27.12617     2.30758    -2.16349    -0.65072
  external pressure =      -27.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284079.80 kB
  total pressure  = 284052.05 kB
  Total+kin. 35693.121  368337.028  448126.005  -52156.543  381226.526  -66140.460
  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)
 -----------------------------------------------------------------------------------
      2.11798      0.23401      6.51076        -0.025818      0.004236     -0.002875
      0.37017     -4.17152      4.72490         0.090959      0.116148      0.037694
      1.23601     -2.37279      4.79816        -0.003623     -0.057565      0.015113
      0.29820     -2.01903      5.22992         0.005540     -0.007179     -0.029898
      1.38395     -2.40632      3.71999         0.013438      0.013582      0.031331
      2.02683     -2.69799      5.47225        -0.047732      0.009495     -0.025867
     -5.02854     -1.74860      9.72170        -0.009633     -0.002173      0.004606
     -4.22283     -3.37716      7.80093         0.004088      0.015473     -0.019135
     -3.33686     -0.87545      7.86827         0.038803      0.048439     -0.001137
     -1.76095      0.11684      9.79713        -0.004509      0.019850      0.010546
     -1.74799      1.33896      2.42898         0.001315     -0.001365      0.003255
     -1.72305      1.12553      7.36041        -0.013870     -0.009597      0.009220
     -1.05430      1.88890      4.90181        -0.004700      0.008296      0.009078
     -0.80124      3.52384      6.96736         0.005341      0.044528     -0.019137
     -0.73821     -1.33577      7.78332         0.026158     -0.034957     -0.014636
     -0.53252     -1.05244     11.90738        -0.019722      0.017567      0.012734
     -4.42535      1.92613      9.56170        -0.097444     -0.088482      0.005431
      0.72889     -3.49234      7.69472         0.002466      0.068115     -0.014487
      0.83672      5.57369      6.67195        -0.025711     -0.030534      0.008392
      0.77163      1.11327      3.08337        -0.006509     -0.003700     -0.011153
      0.87384     -1.86661      9.83550         0.008294      0.005573      0.016397
      0.87048      1.43140      6.69852         0.032320     -0.010721      0.004683
      1.47696     -4.92415      9.80701        -0.000344      0.007550     -0.019764
      1.92493     -1.14134      7.53822         0.033285      0.008152     -0.022265
      1.94362     -0.50596      4.85545         0.006661      0.006004      0.006727
     -2.08884      1.05632     12.22891        -0.000657     -0.019165     -0.022216
     -5.85787     -1.31977      7.24272         0.003006      0.001832      0.002479
     -1.75812      5.96194      7.17470        -0.003683     -0.027963     -0.021935
      3.38305      1.20578      3.37946         0.030874      0.012971     -0.001616
      3.68634      0.90589      6.61271         0.029532      0.008319      0.005932
      4.54976      3.39200      6.99428        -0.003294      0.008484      0.010841
     -4.61062     -1.83469      8.15198        -0.014182     -0.037650      0.005182
     -1.87538     -0.25528      8.20498        -0.018214      0.033295     -0.013321
     -1.87210     -0.31081     11.37054         0.007523      0.039806     -0.001042
     -0.67276      5.03681      6.39066         0.009638     -0.020999      0.024448
     -0.61610      1.96289      6.47894        -0.018972     -0.004323     -0.016867
     -0.57691      1.96819      3.34894        -0.003045     -0.026003      0.017811
      0.73068     -1.93299      8.22653        -0.027770     -0.060172     -0.002779
      0.75437     -1.94120     11.44244         0.007092     -0.008819     -0.012929
      0.88185     -4.99521      8.30520         0.007221     -0.044977      0.021373
      2.08693      0.24215      3.40131        -0.009038      0.016991      0.008412
      4.92666      1.87813      6.46749        -0.005086     -0.018358      0.001375
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26045111 eV

  ML energy  without entropy=     -319.26045111  ML energy(sigma->0) =     -319.26045111

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

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.15226520


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




--------------------------------------- Ionic step      298  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.18623   -14.04766   -13.64037     1.12838    -1.10848    -0.33340
  in kB     -28.24945   -27.97350   -27.16247     2.24698    -2.20735    -0.66391
  external pressure =      -27.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284079.80 kB
  total pressure  = 284052.00 kB
  Total+kin. 35693.069  368336.972  448125.968  -52156.603  381226.483  -66140.473
  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)
 -----------------------------------------------------------------------------------
      2.11797      0.23398      6.51014        -0.025703      0.003656     -0.010654
      0.37086     -4.16846      4.72542         0.103686      0.163425      0.043860
      1.23290     -2.38081      4.79778        -0.045310     -0.155405      0.013317
      0.29816     -2.01910      5.22984         0.005397     -0.006495     -0.030466
      1.38394     -2.40647      3.71970         0.012649      0.011011      0.029056
      2.02665     -2.69846      5.47224        -0.050815      0.004101     -0.025860
     -5.02853     -1.74855      9.72173        -0.009444     -0.001394      0.004890
     -4.22285     -3.37712      7.80092         0.003887      0.015846     -0.019300
     -3.33693     -0.87531      7.86835         0.038177      0.049833     -0.000350
     -1.76103      0.11698      9.79715        -0.005069      0.021018      0.010595
     -1.74797      1.33900      2.42899         0.001579     -0.000845      0.003338
     -1.72317      1.12566      7.36052        -0.015163     -0.008341      0.010374
     -1.05431      1.88890      4.90181        -0.004825      0.008183      0.008989
     -0.80134      3.52383      6.96738         0.004310      0.044313     -0.019096
     -0.73824     -1.33579      7.78332         0.025916     -0.035460     -0.014849
     -0.53251     -1.05242     11.90737        -0.019477      0.017670      0.012734
     -4.42343      1.92783      9.56185        -0.075591     -0.073840      0.006194
      0.72895     -3.49230      7.69450         0.003089      0.068424     -0.016962
      0.83673      5.57368      6.67194        -0.025523     -0.030739      0.008188
      0.77163      1.11343      3.08294        -0.006515     -0.001926     -0.016085
      0.87383     -1.86663      9.83551         0.008138      0.005441      0.016458
      0.87045      1.43153      6.69888         0.032069     -0.009300      0.008776
      1.47700     -4.92410      9.80700         0.000014      0.008123     -0.020008
      1.92493     -1.14133      7.53819         0.033334      0.007891     -0.023077
      1.94426     -0.50348      4.85566         0.014984      0.035208      0.009170
     -2.08882      1.05642     12.22878        -0.000319     -0.018183     -0.023726
     -5.85787     -1.31974      7.24273         0.003125      0.002214      0.002654
     -1.75820      5.96187      7.17494        -0.004511     -0.028478     -0.019647
      3.38319      1.20607      3.37878         0.032474      0.016840     -0.010313
      3.68644      0.90594      6.61304         0.030560      0.009007      0.010023
      4.54979      3.39204      6.99429        -0.002842      0.008851      0.010926
     -4.61063     -1.83470      8.15201        -0.014233     -0.037919      0.005493
     -1.87536     -0.25527      8.20498        -0.017837      0.033136     -0.013383
     -1.87211     -0.31084     11.37057         0.007589      0.039329     -0.000698
     -0.67285      5.03689      6.39077         0.008695     -0.020096      0.025689
     -0.61599      1.96285      6.47892        -0.017725     -0.004779     -0.017149
     -0.57679      1.96813      3.34892        -0.001579     -0.026696      0.017558
      0.73075     -1.93290      8.22654        -0.026981     -0.059224     -0.002724
      0.75439     -1.94120     11.44245         0.007295     -0.008885     -0.012811
      0.88181     -4.99522      8.30521         0.006609     -0.045170      0.021374
      2.08695      0.24231      3.40194        -0.008635      0.018483      0.015807
      4.92663      1.87810      6.46752        -0.005480     -0.018826      0.001698
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26169287 eV

  ML energy  without entropy=     -319.26169287  ML energy(sigma->0) =     -319.26169287

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

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.19844922
    curvature along the dimer direction:  -12.4714
    trial alpha (deg):    3.1052


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




--------------------------------------- Ionic step      299  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.22396   -14.08191   -13.64304     1.08761    -1.11031    -0.33864
  in kB     -28.32459   -28.04170   -27.16778     2.16579    -2.21100    -0.67434
  external pressure =      -27.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 282943.35 kB
  total pressure  = 282915.51 kB
  Total+kin. 32917.535  373314.370  442514.620  -45509.818  382322.937  -57611.796
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11798      0.23397      6.51013        -0.025960      0.003478     -0.011075
      0.37102     -4.16810      4.72541         0.052860      0.113782      0.040744
      1.23279     -2.38071      4.79790        -0.039273     -0.158668      0.007107
      0.29818     -2.01903      5.22986         0.000982     -0.004700     -0.028226
      1.38391     -2.40650      3.71975         0.011977      0.011865      0.031686
      2.02662     -2.69844      5.47225        -0.051468      0.004559     -0.025483
     -5.02853     -1.74855      9.72172        -0.009447     -0.001590      0.004940
     -4.22285     -3.37712      7.80092         0.003877      0.015826     -0.019301
     -3.33692     -0.87532      7.86834         0.038420      0.049936     -0.000385
     -1.76101      0.11696      9.79714        -0.004917      0.021042      0.010596
     -1.74797      1.33900      2.42899         0.001539     -0.000857      0.003301
     -1.72316      1.12565      7.36051        -0.015184     -0.008190      0.010455
     -1.05431      1.88890      4.90181        -0.004920      0.008223      0.009082
     -0.80133      3.52383      6.96737         0.004029      0.044324     -0.018800
     -0.73824     -1.33580      7.78331         0.025911     -0.035519     -0.014908
     -0.53250     -1.05243     11.90737        -0.019455      0.017684      0.012759
     -4.42352      1.92756      9.56180        -0.025248     -0.024633      0.010050
      0.72895     -3.49231      7.69451         0.003154      0.068761     -0.017248
      0.83674      5.57368      6.67194        -0.025521     -0.030775      0.008218
      0.77163      1.11342      3.08296        -0.006548     -0.001922     -0.016076
      0.87383     -1.86663      9.83551         0.008129      0.005475      0.016360
      0.87045      1.43152      6.69886         0.031929     -0.009216      0.008806
      1.47700     -4.92410      9.80700         0.000001      0.008094     -0.020063
      1.92493     -1.14135      7.53817         0.033224      0.007772     -0.022813
      1.94427     -0.50355      4.85565         0.015256      0.036640      0.008976
     -2.08881      1.05641     12.22879        -0.000295     -0.018089     -0.023820
     -5.85787     -1.31974      7.24273         0.003061      0.002113      0.002585
     -1.75819      5.96189      7.17491        -0.004627     -0.028908     -0.019709
      3.38319      1.20608      3.37877         0.032399      0.016702     -0.010225
      3.68643      0.90594      6.61304         0.030804      0.009117      0.010040
      4.54979      3.39204      6.99429        -0.002844      0.008864      0.010917
     -4.61063     -1.83471      8.15201        -0.014260     -0.037903      0.005489
     -1.87535     -0.25528      8.20498        -0.018034      0.033084     -0.013395
     -1.87210     -0.31085     11.37057         0.007498      0.039230     -0.000723
     -0.67284      5.03689      6.39076         0.008940     -0.019990      0.025338
     -0.61599      1.96285      6.47892        -0.017368     -0.005034     -0.017446
     -0.57680      1.96813      3.34892        -0.001479     -0.026743      0.017534
      0.73075     -1.93291      8.22654        -0.026787     -0.059115     -0.002607
      0.75439     -1.94120     11.44245         0.007377     -0.008900     -0.012736
      0.88181     -4.99523      8.30520         0.006537     -0.045518      0.021524
      2.08696      0.24229      3.40192        -0.008796      0.018511      0.016800
      4.92663      1.87810      6.46751        -0.005472     -0.018811      0.001733
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26175917 eV

  ML energy  without entropy=     -319.26175917  ML energy(sigma->0) =     -319.26175917

      MLFF:  cpu time      0.0139: real time      0.0141
     LOOP+:  cpu time      0.0139: real time      0.0141

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.16361078
    alpha smaller than MINROT, no rotation 


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




--------------------------------------- Ionic step      300  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.18799   -14.03503   -13.61009     1.12698    -1.09046    -0.30818
  in kB     -28.25294   -27.94836   -27.10217     2.24419    -2.17146    -0.61369
  external pressure =      -27.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284079.80 kB
  total pressure  = 284052.03 kB
  Total+kin. 35693.065  368336.997  448126.029  -52156.606  381226.518  -66140.423
  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)
 -----------------------------------------------------------------------------------
      2.11821      0.23383      6.51046        -0.029788      0.005298     -0.002526
      0.36912     -4.17114      4.72571         0.058988      0.084647      0.036355
      1.23559     -2.37284      4.79818        -0.008607     -0.054225      0.012242
      0.29739     -2.01816      5.22835         0.005095     -0.008100     -0.029514
      1.38486     -2.40759      3.72027         0.014399      0.015328      0.029697
      2.02516     -2.69774      5.47356        -0.042372      0.007192     -0.022054
     -5.02845     -1.74901      9.72161        -0.009488     -0.003032      0.000085
     -4.22243     -3.37706      7.80059         0.003866      0.010100     -0.019684
     -3.33677     -0.87533      7.86824         0.034228      0.046249     -0.000870
     -1.76091      0.11726      9.79707        -0.004301      0.019602      0.011120
     -1.74795      1.33920      2.42899         0.005150     -0.002613      0.006461
     -1.72290      1.12542      7.36013        -0.012458     -0.005991      0.006231
     -1.05388      1.88934      4.90173        -0.006677      0.007902      0.006390
     -0.80093      3.52390      6.96761         0.004592      0.038529     -0.019192
     -0.73820     -1.33587      7.78354         0.021260     -0.031897     -0.014475
     -0.53235     -1.05236     11.90712        -0.017001      0.016584      0.012829
     -4.42686      1.92629      9.56412        -0.065456     -0.057693      0.007177
      0.72864     -3.49234      7.69484         0.004211      0.063717     -0.015146
      0.83693      5.57366      6.67156        -0.024057     -0.029648      0.008764
      0.77180      1.11310      3.08322        -0.015802      0.001593     -0.011202
      0.87428     -1.86656      9.83532         0.008677      0.005239      0.024828
      0.87081      1.43134      6.69829         0.025755     -0.008218      0.003685
      1.47705     -4.92438      9.80706         0.000611      0.008708     -0.020296
      1.92478     -1.14133      7.53785         0.030370      0.001888     -0.017931
      1.94377     -0.50634      4.85533         0.007141      0.008293     -0.000221
     -2.08879      1.05617     12.22909        -0.003065     -0.012873     -0.018219
     -5.85776     -1.31984      7.24267         0.003194      0.002606      0.002289
     -1.75781      5.96196      7.17435        -0.006132     -0.024716     -0.017981
      3.38299      1.20582      3.37960         0.033540      0.014027     -0.001463
      3.68638      0.90572      6.61274         0.038584      0.013395      0.005650
      4.54968      3.39203      6.99403        -0.002714      0.006991      0.011481
     -4.61054     -1.83482      8.15179        -0.009278     -0.031905      0.010612
     -1.87535     -0.25511      8.20492        -0.015260      0.028878     -0.010106
     -1.87192     -0.31062     11.37054         0.004699      0.034489     -0.006949
     -0.67256      5.03664      6.39054         0.012224     -0.016993      0.023409
     -0.61591      1.96295      6.47881        -0.011936     -0.005353     -0.011220
     -0.57672      1.96833      3.34883         0.001311     -0.027358      0.015521
      0.73065     -1.93307      8.22656        -0.023141     -0.053388     -0.008741
      0.75460     -1.94122     11.44235         0.002429     -0.006702     -0.017462
      0.88185     -4.99519      8.30534         0.006436     -0.048087      0.017984
      2.08698      0.24210      3.40112        -0.005207      0.008099      0.011697
      4.92678      1.87810      6.46749        -0.014022     -0.020562      0.000746
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26068244 eV

  ML energy  without entropy=     -319.26068244  ML energy(sigma->0) =     -319.26068244

      MLFF:  cpu time      0.0125: real time      0.0177
     LOOP+:  cpu time      0.0125: real time      0.0177

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10939107


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




--------------------------------------- Ionic step      301  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.33271   -14.11424   -13.55179     0.96673    -1.10871    -0.21351
  in kB     -28.54113   -28.10609   -26.98606     1.92508    -2.20781    -0.42517
  external pressure =      -27.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284079.80 kB
  total pressure  = 284051.92 kB
  Total+kin. 35692.777  368336.839  448126.145  -52156.925  381226.482  -66140.235
  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)
 -----------------------------------------------------------------------------------
      2.11938      0.23297      6.50897        -0.049640      0.010614     -0.000839
      0.36388     -4.16920      4.72976        -0.103024     -0.074686      0.031316
      1.23350     -2.37307      4.79825        -0.033549     -0.037362     -0.002293
      0.29334     -2.01385      5.22046         0.004318     -0.013238     -0.028337
      1.38944     -2.41393      3.72170         0.019015      0.023944      0.023003
      2.01680     -2.69649      5.48010        -0.016800     -0.003838     -0.003621
     -5.02798     -1.75106      9.72119        -0.008751     -0.007298     -0.022504
     -4.22045     -3.37658      7.79891         0.002744     -0.016775     -0.022403
     -3.33631     -0.87471      7.86809         0.011363      0.035288      0.000455
     -1.76076      0.11936      9.79677        -0.003243      0.018334      0.013975
     -1.74775      1.34042      2.42901         0.024384     -0.008845      0.022540
     -1.72216      1.12485      7.35870        -0.005377      0.012057     -0.008728
     -1.05175      1.89155      4.90131        -0.016527      0.005930     -0.007062
     -0.79937      3.52419      6.96883         0.000837      0.008542     -0.019474
     -0.73811     -1.33640      7.78466        -0.003235     -0.016571     -0.013684
     -0.53148     -1.05198     11.90583        -0.003401      0.011674      0.013290
     -4.43437      1.92711      9.57620         0.096578      0.098022      0.014196
      0.72738     -3.49233      7.69544         0.012943      0.041710     -0.018404
      0.83799      5.57349      6.66963        -0.015783     -0.025203      0.010606
      0.77266      1.11228      3.08246        -0.062319      0.028096     -0.011453
      0.87649     -1.86628      9.83440         0.010637      0.003577      0.066994
      0.87246      1.43108      6.69714        -0.007016      0.004296     -0.001286
      1.47749     -4.92553      9.80731         0.005386      0.014483     -0.022934
      1.92402     -1.14125      7.53603         0.015798     -0.029443      0.003793
      1.94448     -0.50826      4.85474         0.009556      0.019725     -0.034879
     -2.08852      1.05543     12.22995        -0.015102      0.018597      0.001782
     -5.85721     -1.32018      7.24244         0.004144      0.006499      0.001346
     -1.75628      5.96204      7.17258        -0.018393     -0.008469      0.001790
      3.38268      1.20603      3.38033         0.046817      0.019260     -0.000655
      3.68654      0.90487      6.61289         0.083822      0.038757      0.004272
      4.54929      3.39216      6.99275         0.000187     -0.000477      0.014662
     -4.61012     -1.83549      8.15081         0.015230     -0.003208      0.037812
     -1.87522     -0.25429      8.20464        -0.000520      0.006807      0.006024
     -1.87099     -0.30964     11.37055        -0.009438      0.007875     -0.036523
     -0.67154      5.03580      6.38996         0.025169      0.003058      0.018173
     -0.61499      1.96327      6.47816         0.023186     -0.010515      0.017008
     -0.57573      1.96905      3.34828         0.023049     -0.034122      0.004070
      0.73048     -1.93350      8.22670        -0.000049     -0.019485     -0.038522
      0.75574     -1.94136     11.44186        -0.020896      0.003856     -0.040114
      0.88181     -4.99505      8.30604         0.002485     -0.063622      0.001030
      2.08720      0.24182      3.40017         0.014111     -0.036319      0.028022
      4.92737      1.87794      6.46752        -0.058696     -0.031526     -0.002445
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26118469 eV

  ML energy  without entropy=     -319.26118469  ML energy(sigma->0) =     -319.26118469

      MLFF:  cpu time      0.0113: real time      0.0123
     LOOP+:  cpu time      0.0113: real time      0.0123

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.13833660


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




--------------------------------------- Ionic step      302  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.35941   -14.14302   -13.56894     0.93643    -1.13022    -0.21951
  in kB     -28.59431   -28.16339   -27.02023     1.86474    -2.25064    -0.43712
  external pressure =      -27.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284079.80 kB
  total pressure  = 284051.87 kB
  Total+kin. 35692.724  368336.782  448126.110  -52156.986  381226.439  -66140.247
  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)
 -----------------------------------------------------------------------------------
      2.11937      0.23294      6.50835        -0.049460      0.010069     -0.008556
      0.36457     -4.16614      4.73028        -0.089510     -0.027351      0.037709
      1.23039     -2.38108      4.79786        -0.076994     -0.135339     -0.002792
      0.29330     -2.01391      5.22038         0.005013     -0.012761     -0.029286
      1.38943     -2.41407      3.72142         0.018414      0.021255      0.019808
      2.01662     -2.69696      5.48009        -0.019547     -0.008987     -0.003556
     -5.02798     -1.75101      9.72122        -0.008561     -0.006515     -0.022224
     -4.22047     -3.37654      7.79890         0.002560     -0.016401     -0.022581
     -3.33638     -0.87456      7.86817         0.010740      0.036657      0.001230
     -1.76085      0.11950      9.79678        -0.003787      0.019472      0.014024
     -1.74773      1.34046      2.42902         0.024653     -0.008319      0.022621
     -1.72228      1.12498      7.35881        -0.006678      0.013300     -0.007579
     -1.05176      1.89154      4.90131        -0.016650      0.005816     -0.007156
     -0.79947      3.52418      6.96885        -0.000185      0.008335     -0.019442
     -0.73814     -1.33642      7.78466        -0.003467     -0.017092     -0.013920
     -0.53146     -1.05197     11.90582        -0.003157      0.011778      0.013289
     -4.43244      1.92881      9.57635         0.117943      0.112848      0.014641
      0.72744     -3.49229      7.69522         0.013578      0.042054     -0.020791
      0.83800      5.57347      6.66962        -0.015583     -0.025399      0.010391
      0.77266      1.11244      3.08203        -0.062278      0.029842     -0.016385
      0.87647     -1.86629      9.83441         0.010481      0.003440      0.067058
      0.87243      1.43122      6.69751        -0.007286      0.005731      0.002800
      1.47752     -4.92548      9.80729         0.005744      0.015056     -0.023182
      1.92402     -1.14124      7.53600         0.015834     -0.029728      0.002945
      1.94511     -0.50578      4.85495         0.017866      0.048959     -0.032664
     -2.08850      1.05552     12.22982        -0.014752      0.019566      0.000298
     -5.85720     -1.32015      7.24246         0.004264      0.006887      0.001525
     -1.75636      5.96197      7.17282        -0.019177     -0.008962      0.003988
      3.38283      1.20632      3.37965         0.048452      0.023198     -0.009382
      3.68664      0.90492      6.61322         0.084825      0.039455      0.008372
      4.54933      3.39219      6.99276         0.000636     -0.000113      0.014748
     -4.61013     -1.83550      8.15084         0.015170     -0.003469      0.038119
     -1.87520     -0.25428      8.20464        -0.000144      0.006662      0.005962
     -1.87100     -0.30967     11.37058        -0.009375      0.007402     -0.036173
     -0.67162      5.03588      6.39007         0.024205      0.003951      0.019438
     -0.61489      1.96323      6.47814         0.024441     -0.010974      0.016750
     -0.57561      1.96899      3.34826         0.024527     -0.034838      0.003816
      0.73054     -1.93341      8.22671         0.000736     -0.018536     -0.038485
      0.75576     -1.94136     11.44187        -0.020691      0.003793     -0.039993
      0.88176     -4.99506      8.30604         0.001862     -0.063821      0.001028
      2.08722      0.24198      3.40080         0.014448     -0.034904      0.035703
      4.92734      1.87791      6.46755        -0.059106     -0.032018     -0.002118
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26240547 eV

  ML energy  without entropy=     -319.26240547  ML energy(sigma->0) =     -319.26240547

      MLFF:  cpu time      0.0103: real time      0.0163
     LOOP+:  cpu time      0.0103: real time      0.0163

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.16388870
    curvature along the dimer direction:  -12.5362
    trial alpha (deg):    3.3290


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




--------------------------------------- Ionic step      303  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.39640   -14.17848   -13.57435     0.89322    -1.13152    -0.22550
  in kB     -28.66796   -28.23401   -27.03100     1.77869    -2.25323    -0.44904
  external pressure =      -27.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 282928.56 kB
  total pressure  = 282900.58 kB
  Total+kin. 31202.355  375895.481  441603.903  -41103.778  383399.172  -53420.803
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11938      0.23293      6.50835        -0.049843      0.009815     -0.009161
      0.36476     -4.16579      4.73027        -0.142341     -0.078516      0.035277
      1.23022     -2.38097      4.79804        -0.065869     -0.140524     -0.013816
      0.29334     -2.01386      5.22038        -0.002654     -0.009715     -0.025504
      1.38941     -2.41411      3.72143         0.017026      0.022294      0.025641
      2.01660     -2.69693      5.48010        -0.021001     -0.008253     -0.003450
     -5.02797     -1.75101      9.72122        -0.008559     -0.006731     -0.022180
     -4.22047     -3.37655      7.79890         0.002538     -0.016434     -0.022578
     -3.33637     -0.87458      7.86816         0.011019      0.036781      0.001189
     -1.76083      0.11948      9.79678        -0.003622      0.019515      0.014014
     -1.74773      1.34046      2.42902         0.024590     -0.008345      0.022576
     -1.72227      1.12496      7.35880        -0.006697      0.013489     -0.007492
     -1.05176      1.89154      4.90131        -0.016746      0.005851     -0.007026
     -0.79946      3.52417      6.96884        -0.000493      0.008288     -0.019106
     -0.73813     -1.33643      7.78465        -0.003498     -0.017116     -0.013970
     -0.53146     -1.05197     11.90582        -0.003127      0.011795      0.013313
     -4.43256      1.92855      9.57629         0.170099      0.163654      0.017950
      0.72743     -3.49230      7.69524         0.013653      0.042358     -0.021109
      0.83801      5.57347      6.66961        -0.015589     -0.025452      0.010422
      0.77266      1.11243      3.08205        -0.062416      0.029912     -0.016370
      0.87648     -1.86629      9.83440         0.010472      0.003487      0.066925
      0.87243      1.43120      6.69749        -0.007358      0.005775      0.002849
      1.47752     -4.92548      9.80729         0.005731      0.015023     -0.023204
      1.92403     -1.14125      7.53598         0.015750     -0.029811      0.003216
      1.94513     -0.50586      4.85493         0.018045      0.050425     -0.032168
     -2.08849      1.05551     12.22983        -0.014705      0.019677      0.000192
     -5.85720     -1.32015      7.24246         0.004187      0.006789      0.001444
     -1.75635      5.96198      7.17279        -0.019365     -0.009303      0.004103
      3.38282      1.20633      3.37964         0.048217      0.022935     -0.009250
      3.68663      0.90492      6.61322         0.085120      0.039572      0.008402
      4.54933      3.39219      6.99276         0.000633     -0.000115      0.014733
     -4.61013     -1.83550      8.15084         0.015144     -0.003488      0.038150
     -1.87519     -0.25429      8.20464        -0.000358      0.006555      0.005943
     -1.87099     -0.30967     11.37058        -0.009489      0.007278     -0.036186
     -0.67162      5.03588      6.39006         0.024524      0.004134      0.018993
     -0.61489      1.96323      6.47814         0.024754     -0.011200      0.016386
     -0.57562      1.96899      3.34826         0.024696     -0.034880      0.003783
      0.73054     -1.93342      8.22671         0.000919     -0.018408     -0.038277
      0.75576     -1.94136     11.44187        -0.020613      0.003769     -0.039912
      0.88176     -4.99506      8.30604         0.001776     -0.064185      0.001192
      2.08722      0.24195      3.40079         0.014489     -0.034752      0.036171
      4.92734      1.87791      6.46755        -0.059041     -0.031943     -0.002105
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26229863 eV

  ML energy  without entropy=     -319.26229863  ML energy(sigma->0) =     -319.26229863

      MLFF:  cpu time      0.0101: real time      0.0222
     LOOP+:  cpu time      0.0101: real time      0.0222

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.23672456
    alpha smaller than MINROT, no rotation 


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




--------------------------------------- Ionic step      304  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.27710   -14.07911   -13.53603     1.02050    -1.09884    -0.22008
  in kB     -28.43039   -28.03613   -26.95468     2.03215    -2.18815    -0.43825
  external pressure =      -27.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284079.80 kB
  total pressure  = 284051.99 kB
  Total+kin. 35692.888  368336.909  448126.176  -52156.818  381226.502  -66140.248
  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)
 -----------------------------------------------------------------------------------
      2.11940      0.23285      6.50871        -0.041185      0.011383      0.000877
      0.36241     -4.16929      4.73064        -0.046087     -0.020685      0.035133
      1.23311     -2.37287      4.79827        -0.033108     -0.033830     -0.004381
      0.29257     -2.01306      5.21883         0.000608     -0.012145     -0.026130
      1.39040     -2.41505      3.72208         0.019552      0.024536      0.019201
      2.01512     -2.69624      5.48135        -0.012316     -0.005528      0.000055
     -5.02793     -1.75149      9.72102        -0.007718     -0.007119     -0.015559
     -4.22005     -3.37656      7.79849         0.002880     -0.018541     -0.021094
     -3.33617     -0.87445      7.86806         0.003712      0.030733      0.001811
     -1.76074      0.11984      9.79677        -0.003249      0.018573      0.009729
     -1.74761      1.34061      2.42911         0.018922     -0.009337      0.019059
     -1.72203      1.12478      7.35838        -0.003225      0.013663     -0.009542
     -1.05141      1.89200      4.90120        -0.016465      0.005230     -0.003751
     -0.79907      3.52428      6.96899         0.001145      0.000140     -0.018607
     -0.73811     -1.33657      7.78481        -0.009249     -0.010649     -0.012028
     -0.53132     -1.05186     11.90563        -0.004415      0.012287      0.012101
     -4.43552      1.92759      9.57858         0.039238      0.042131      0.009763
      0.72718     -3.49216      7.69549         0.014935      0.022473     -0.016680
      0.83813      5.57335      6.66930        -0.007015     -0.019548      0.010823
      0.77257      1.11223      3.08229        -0.047308      0.018357     -0.009797
      0.87696     -1.86621      9.83450         0.009988      0.004043      0.049210
      0.87275      1.43104      6.69690        -0.008687      0.005376     -0.001244
      1.47759     -4.92569      9.80727         0.005698      0.014800     -0.018223
      1.92394     -1.14135      7.53569         0.014812     -0.029920      0.004917
      1.94462     -0.50867      4.85447         0.009427      0.019489     -0.032512
     -2.08853      1.05536     12.23013        -0.013928      0.018079     -0.000240
     -5.85709     -1.32022      7.24240         0.004421      0.005590      0.001961
     -1.75605      5.96202      7.17224        -0.019150     -0.005022      0.004946
      3.38281      1.20613      3.38050         0.034277      0.011428     -0.000561
      3.68692      0.90486      6.61292         0.061464      0.024022      0.004682
      4.54922      3.39218      6.99256         0.000061     -0.002506      0.013983
     -4.60998     -1.83563      8.15077         0.017749      0.000181      0.032138
     -1.87519     -0.25411      8.20462         0.004576      0.002916      0.007166
     -1.87085     -0.30941     11.37040        -0.010918      0.001198     -0.033619
     -0.67123      5.03565      6.38991         0.020075      0.005670      0.010990
     -0.61472      1.96328      6.47810         0.021381     -0.006998      0.016311
     -0.57546      1.96904      3.34819         0.017606     -0.025971      0.002268
      0.73044     -1.93366      8.22657         0.004340     -0.011569     -0.029808
      0.75587     -1.94137     11.44160        -0.020294      0.004155     -0.029403
      0.88181     -4.99529      8.30618         0.004960     -0.048417     -0.003167
      2.08730      0.24161      3.40007         0.012407     -0.030112      0.021156
      4.92724      1.87779      6.46752        -0.039917     -0.018556     -0.001936
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26150941 eV

  ML energy  without entropy=     -319.26150941  ML energy(sigma->0) =     -319.26150941

      MLFF:  cpu time      0.0103: real time      0.0140
     LOOP+:  cpu time      0.0103: real time      0.0140

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.06615769


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      305  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.12663   -13.98392   -13.49424     1.16639    -1.07297    -0.23882
  in kB     -28.13077   -27.84658   -26.87147     2.32266    -2.13663    -0.47556
  external pressure =      -27.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284079.80 kB
  total pressure  = 284052.18 kB
  Total+kin. 35693.187  368337.099  448126.259  -52156.528  381226.553  -66140.285
  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)
 -----------------------------------------------------------------------------------
      2.11946      0.23252      6.50800        -0.018367      0.013422      0.005526
      0.35842     -4.16953      4.73304         0.108357      0.125628      0.044432
      1.23205     -2.37234      4.79834        -0.031861     -0.024241     -0.010122
      0.29051     -2.01095      5.21440        -0.009008     -0.009322     -0.020446
      1.39301     -2.41807      3.72313         0.020960      0.026091      0.009457
      2.01059     -2.69557      5.48473        -0.000595     -0.009953      0.009766
     -5.02779     -1.75265      9.72054        -0.004921     -0.006626      0.003244
     -4.21898     -3.37650      7.79736         0.003241     -0.023303     -0.017533
     -3.33580     -0.87375      7.86797        -0.016981      0.018394      0.005469
     -1.76069      0.12113      9.79677        -0.003250      0.019205     -0.001763
     -1.74723      1.34114      2.42937         0.004124     -0.010674      0.009641
     -1.72169      1.12460      7.35753         0.002624      0.018008     -0.011757
     -1.05048      1.89321      4.90091        -0.016286      0.003335      0.005222
     -0.79823      3.52453      6.96941         0.001965     -0.022617     -0.016237
     -0.73809     -1.33703      7.78524        -0.025516      0.005385     -0.007554
     -0.53091     -1.05153     11.90511        -0.007160      0.013949      0.008876
     -4.43861      1.92889      9.58504        -0.116339     -0.109299     -0.001159
      0.72666     -3.49169      7.69563         0.020318     -0.029577     -0.012097
      0.83851      5.57298      6.66841         0.016729     -0.004229      0.011407
      0.77232      1.11209      3.08182        -0.006675     -0.008023     -0.005337
      0.87823     -1.86603      9.83477         0.008243      0.005305      0.001024
      0.87353      1.43093      6.69624        -0.013223      0.008314     -0.001124
      1.47788     -4.92613      9.80714         0.006545      0.015660     -0.005441
      1.92373     -1.14164      7.53479         0.012160     -0.031208      0.007968
      1.94502     -0.50979      4.85374         0.009079      0.018840     -0.026100
     -2.08857      1.05517     12.23062        -0.010742      0.016654     -0.005739
     -5.85675     -1.32033      7.24230         0.005174      0.003130      0.003630
     -1.75545      5.96198      7.17131        -0.021204      0.004303      0.013495
      3.38316      1.20641      3.38096         0.000295     -0.009788     -0.000320
      3.68793      0.90484      6.61300         0.000820     -0.016008      0.005824
      4.54901      3.39223      6.99206        -0.000285     -0.008000      0.012143
     -4.60959     -1.83601      8.15068         0.024550      0.009339      0.016770
     -1.87513     -0.25360      8.20454         0.018366     -0.007595      0.010268
     -1.87047     -0.30881     11.36999        -0.014916     -0.016845     -0.025760
     -0.67041      5.03523      6.38980         0.006256      0.012754     -0.008455
     -0.61400      1.96334      6.47796         0.016492      0.002510      0.014409
     -0.57470      1.96904      3.34795         0.002818     -0.003868     -0.002593
      0.73034     -1.93412      8.22621         0.016232      0.009969     -0.006217
      0.75623     -1.94139     11.44089        -0.018683      0.004951     -0.000305
      0.88182     -4.99593      8.30656         0.011706     -0.007381     -0.014486
      2.08758      0.24104      3.39980         0.007829     -0.013336      0.002568
      4.92689      1.87735      6.46750         0.011128      0.016750     -0.000595
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26184160 eV

  ML energy  without entropy=     -319.26184160  ML energy(sigma->0) =     -319.26184160

      MLFF:  cpu time      0.0109: real time      0.0129
     LOOP+:  cpu time      0.0109: real time      0.0129

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.17174966


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      306  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.15349   -14.01147   -13.51066     1.13666    -1.09423    -0.24441
  in kB     -28.18425   -27.90143   -26.90416     2.26346    -2.17897    -0.48670
  external pressure =      -27.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284079.80 kB
  total pressure  = 284052.13 kB
  Total+kin. 35693.134  368337.044  448126.227  -52156.587  381226.511  -66140.296
  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)
 -----------------------------------------------------------------------------------
      2.11945      0.23249      6.50738        -0.018226      0.012830     -0.002281
      0.35911     -4.16646      4.73356         0.121911      0.173258      0.051007
      1.22895     -2.38036      4.79795        -0.076186     -0.121792     -0.009852
      0.29047     -2.01102      5.21431        -0.007929     -0.008841     -0.021529
      1.39300     -2.41821      3.72284         0.020499      0.023357      0.005658
      2.01041     -2.69604      5.48472        -0.003001     -0.015034      0.010006
     -5.02778     -1.75260      9.72057        -0.004731     -0.005841      0.003508
     -4.21900     -3.37646      7.79736         0.003064     -0.022923     -0.017718
     -3.33586     -0.87361      7.86805        -0.017604      0.019760      0.006244
     -1.76077      0.12126      9.79678        -0.003801      0.020352     -0.001708
     -1.74721      1.34119      2.42938         0.004390     -0.010144      0.009721
     -1.72181      1.12473      7.35763         0.001307      0.019257     -0.010592
     -1.05049      1.89321      4.90090        -0.016408      0.003220      0.005121
     -0.79833      3.52452      6.96943         0.000961     -0.022816     -0.016221
     -0.73812     -1.33705      7.78525        -0.025748      0.004861     -0.007788
     -0.53090     -1.05152     11.90510        -0.006917      0.014053      0.008875
     -4.43669      1.93059      9.58518        -0.095035     -0.095198     -0.001045
      0.72672     -3.49165      7.69541         0.020944     -0.029177     -0.014478
      0.83852      5.57297      6.66840         0.016936     -0.004425      0.011183
      0.77232      1.11226      3.08139        -0.006661     -0.006250     -0.010281
      0.87822     -1.86604      9.83478         0.008088      0.005168      0.001087
      0.87351      1.43107      6.69660        -0.013480      0.009746      0.002970
      1.47791     -4.92608      9.80712         0.006906      0.016234     -0.005695
      1.92373     -1.14163      7.53476         0.012193     -0.031512      0.007128
      1.94565     -0.50731      4.85395         0.017403      0.048006     -0.023819
     -2.08854      1.05526     12.23049        -0.010395      0.017635     -0.007216
     -5.85675     -1.32031      7.24231         0.005294      0.003519      0.003809
     -1.75553      5.96191      7.17154        -0.021950      0.003836      0.015611
      3.38330      1.20671      3.38028         0.001956     -0.005789     -0.009068
      3.68803      0.90490      6.61333         0.001807     -0.015323      0.009918
      4.54905      3.39227      6.99207         0.000161     -0.007635      0.012230
     -4.60959     -1.83603      8.15071         0.024484      0.009086      0.017083
     -1.87511     -0.25359      8.20454         0.018739     -0.007734      0.010204
     -1.87048     -0.30884     11.37001        -0.014850     -0.017324     -0.025407
     -0.67049      5.03531      6.38991         0.005268      0.013651     -0.007147
     -0.61389      1.96330      6.47793         0.017744      0.002046      0.014158
     -0.57458      1.96899      3.34793         0.004277     -0.004588     -0.002830
      0.73041     -1.93403      8.22622         0.017015      0.010913     -0.006185
      0.75625     -1.94139     11.44090        -0.018476      0.004890     -0.000181
      0.88178     -4.99594      8.30656         0.011127     -0.007614     -0.014470
      2.08760      0.24119      3.40043         0.008174     -0.011997      0.010272
      4.92686      1.87732      6.46753         0.010750      0.016279     -0.000283
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26289924 eV

  ML energy  without entropy=     -319.26289924  ML energy(sigma->0) =     -319.26289924

      MLFF:  cpu time      0.0118: real time      0.0121
     LOOP+:  cpu time      0.0118: real time      0.0121

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.21790466
    curvature along the dimer direction:  -12.5229
    trial alpha (deg):    3.6040


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      307  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.19219   -14.04886   -13.51777     1.09047    -1.09479    -0.25109
  in kB     -28.26130   -27.97590   -26.91833     2.17149    -2.18008    -0.50000
  external pressure =      -27.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 282926.85 kB
  total pressure  = 282899.13 kB
  Total+kin. 31099.403  376898.896  440699.088  -38760.471  383415.296  -51009.472
  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)
 -----------------------------------------------------------------------------------
      2.11946      0.23248      6.50738        -0.018557      0.012615     -0.002780
      0.35931     -4.16610      4.73356         0.065604      0.118995      0.048810
      1.22874     -2.38023      4.79815        -0.062004     -0.128236     -0.023510
      0.29053     -2.01096      5.21432        -0.017387     -0.005076     -0.016929
      1.39299     -2.41825      3.72283         0.018639      0.024546      0.013487
      2.01040     -2.69601      5.48473        -0.005137     -0.014033      0.009773
     -5.02778     -1.75259      9.72057        -0.004728     -0.006068      0.003627
     -4.21900     -3.37647      7.79735         0.003030     -0.022972     -0.017709
     -3.33585     -0.87362      7.86804        -0.017315      0.019890      0.006196
     -1.76075      0.12124      9.79677        -0.003628      0.020391     -0.001725
     -1.74721      1.34119      2.42938         0.004326     -0.010174      0.009674
     -1.72180      1.12472      7.35763         0.001300      0.019477     -0.010519
     -1.05049      1.89321      4.90090        -0.016515      0.003251      0.005298
     -0.79832      3.52451      6.96942         0.000627     -0.022889     -0.015857
     -0.73812     -1.33706      7.78523        -0.025789      0.004850     -0.007837
     -0.53089     -1.05152     11.90511        -0.006881      0.014071      0.008903
     -4.43680      1.93030      9.58511        -0.039477     -0.041263      0.002081
      0.72672     -3.49165      7.69542         0.021035     -0.029020     -0.014770
      0.83852      5.57297      6.66839         0.016908     -0.004487      0.011229
      0.77232      1.11224      3.08141        -0.006673     -0.006281     -0.010237
      0.87822     -1.86604      9.83478         0.008077      0.005218      0.000964
      0.87351      1.43106      6.69658        -0.013577      0.009797      0.003013
      1.47791     -4.92609      9.80712         0.006921      0.016206     -0.005698
      1.92373     -1.14165      7.53474         0.012131     -0.031546      0.007385
      1.94567     -0.50739      4.85394         0.017543      0.049551     -0.023397
     -2.08854      1.05525     12.23050        -0.010309      0.017712     -0.007349
     -5.85675     -1.32030      7.24231         0.005205      0.003420      0.003718
     -1.75552      5.96193      7.17151        -0.022217      0.003530      0.015831
      3.38329      1.20672      3.38028         0.001590     -0.006166     -0.008910
      3.68802      0.90490      6.61333         0.002144     -0.015167      0.009931
      4.54905      3.39226      6.99207         0.000159     -0.007635      0.012211
     -4.60959     -1.83603      8.15071         0.024471      0.009051      0.017111
     -1.87511     -0.25360      8.20453         0.018514     -0.007856      0.010205
     -1.87047     -0.30884     11.37001        -0.014973     -0.017443     -0.025428
     -0.67049      5.03530      6.38990         0.005708      0.013813     -0.007769
     -0.61390      1.96330      6.47793         0.018072      0.001813      0.013785
     -0.57458      1.96899      3.34793         0.004464     -0.004588     -0.002895
      0.73040     -1.93404      8.22622         0.017191      0.011076     -0.005943
      0.75625     -1.94139     11.44090        -0.018392      0.004872     -0.000105
      0.88178     -4.99594      8.30656         0.010990     -0.007859     -0.014360
      2.08760      0.24117      3.40042         0.008199     -0.011678      0.010728
      4.92686      1.87732      6.46753         0.010714      0.016291     -0.000239
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26298442 eV

  ML energy  without entropy=     -319.26298442  ML energy(sigma->0) =     -319.26298442

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.14438179
    alpha smaller than MINROT, no rotation 


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      308  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.17962   -14.05086   -13.47906     1.11936    -1.06663    -0.26730
  in kB     -28.23629   -27.97987   -26.84123     2.22902    -2.12400    -0.53229
  external pressure =      -27.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284079.80 kB
  total pressure  = 284052.11 kB
  Total+kin. 35693.082  368336.966  448126.289  -52156.621  381226.566  -66140.342
  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)
 -----------------------------------------------------------------------------------
      2.11939      0.23246      6.50780        -0.008120      0.011360      0.005971
      0.35748     -4.16914      4.73408         0.035727      0.054643      0.039453
      1.23165     -2.37194      4.79833        -0.024343     -0.024273     -0.007853
      0.28973     -2.01024      5.21273        -0.014803     -0.006774     -0.017245
      1.39404     -2.41902      3.72355         0.021219      0.026401      0.003689
      2.00898     -2.69536      5.48598         0.000031     -0.008703      0.010499
     -5.02776     -1.75310      9.72039        -0.003434     -0.006276      0.010455
     -4.21858     -3.37659      7.79688         0.003229     -0.018080     -0.015248
     -3.33574     -0.87342      7.86797        -0.018888      0.015875      0.007318
     -1.76068      0.12167      9.79676        -0.002630      0.018801     -0.006294
     -1.74707      1.34128      2.42951        -0.003356     -0.010962      0.004343
     -1.72155      1.12462      7.35716         0.003533      0.014203     -0.008465
     -1.05023      1.89366      4.90083        -0.014667      0.002656      0.008193
     -0.79792      3.52451      6.96948         0.002508     -0.021603     -0.014671
     -0.73821     -1.33717      7.78536        -0.024001      0.006528     -0.005644
     -0.53080     -1.05135     11.90496        -0.008452      0.014136      0.006713
     -4.44035      1.92877      9.58732        -0.045305     -0.040873      0.002868
      0.72657     -3.49167      7.69563         0.021095     -0.038957     -0.010454
      0.83872      5.57283      6.66814         0.020974     -0.001099      0.011022
      0.77220      1.11200      3.08165         0.009868     -0.018637     -0.003322
      0.87872     -1.86594      9.83487         0.006500      0.005742     -0.017372
      0.87375      1.43092      6.69598        -0.009525      0.007026      0.000094
      1.47801     -4.92622      9.80707         0.006404      0.015695     -0.000327
      1.92371     -1.14190      7.53451         0.013699     -0.026323      0.005039
      1.94518     -0.51020      4.85334         0.008394      0.017898     -0.016985
     -2.08863      1.05517     12.23077        -0.006410      0.009524     -0.012683
     -5.85661     -1.32036      7.24227         0.004606      0.000294      0.004430
     -1.75533      5.96199      7.17103        -0.018133      0.002158      0.011447
      3.38328      1.20646      3.38116        -0.009922     -0.016378     -0.000146
      3.68829      0.90476      6.61304        -0.018300     -0.027534      0.005726
      4.54894      3.39221      6.99194        -0.001084     -0.006412      0.011157
     -4.60933     -1.83610      8.15073         0.021924      0.007577      0.006573
     -1.87502     -0.25346      8.20456         0.017379     -0.004955      0.007261
     -1.87041     -0.30867     11.36972        -0.013517     -0.016482     -0.017427
     -0.67008      5.03514      6.38971        -0.001281      0.011825     -0.011148
     -0.61366      1.96337      6.47797         0.009164      0.005538      0.007954
     -0.57442      1.96903      3.34785        -0.002920      0.002806     -0.001286
      0.73038     -1.93423      8.22605         0.014851      0.010952      0.003524
      0.75627     -1.94138     11.44064        -0.013817      0.004842      0.012534
      0.88189     -4.99619      8.30662         0.010865      0.005903     -0.014658
      2.08771      0.24076      3.39969         0.003712     -0.001780     -0.004928
      4.92682      1.87728      6.46749         0.027226      0.023716     -0.000110
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26209215 eV

  ML energy  without entropy=     -319.26209215  ML energy(sigma->0) =     -319.26209215

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.07628077


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      309  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.26192   -14.15457   -13.45587     1.04661    -1.05642    -0.31120
  in kB     -28.40016   -28.18640   -26.79505     2.08415    -2.10369    -0.61970
  external pressure =      -27.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284079.80 kB
  total pressure  = 284052.00 kB
  Total+kin. 35692.918  368336.759  448126.336  -52156.766  381226.586  -66140.429
  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)
 -----------------------------------------------------------------------------------
      2.11929      0.23238      6.50749         0.007769      0.008140      0.006669
      0.35603     -4.16854      4.73570        -0.076645     -0.055122      0.032202
      1.23103     -2.37131      4.79831        -0.012640     -0.024295     -0.004348
      0.28852     -2.00913      5.21014        -0.023652     -0.002866     -0.012393
      1.39563     -2.42049      3.72422         0.021609      0.026858     -0.005030
      2.00648     -2.69503      5.48792         0.000847     -0.006703      0.011509
     -5.02772     -1.75379      9.72015        -0.001123     -0.005726      0.021654
     -4.21796     -3.37674      7.79612         0.003206     -0.009973     -0.011690
     -3.33565     -0.87291      7.86795        -0.021851      0.011962      0.010190
     -1.76067      0.12251      9.79674        -0.001661      0.018172     -0.013333
     -1.74683      1.34149      2.42973        -0.014968     -0.011413     -0.003877
     -1.72133      1.12464      7.35659         0.004943      0.008302     -0.003347
     -1.04983      1.89436      4.90070        -0.012148      0.001599      0.012800
     -0.79744      3.52448      6.96959         0.003348     -0.020028     -0.012237
     -0.73839     -1.33738      7.78554        -0.021646      0.008304     -0.002682
     -0.53062     -1.05107     11.90474        -0.010458      0.014425      0.003351
     -4.44304      1.92857      9.59088         0.064582      0.064881      0.008659
      0.72642     -3.49163      7.69563         0.022302     -0.053503     -0.007920
      0.83905      5.57260      6.66773         0.027575      0.003768      0.010419
      0.77201      1.11185      3.08138         0.035540     -0.035118     -0.000201
      0.87949     -1.86579      9.83503         0.003801      0.006420     -0.045939
      0.87409      1.43092      6.69559        -0.003784      0.005032      0.001987
      1.47821     -4.92635      9.80696         0.006185      0.015750      0.007618
      1.92368     -1.14229      7.53406         0.016092     -0.018741      0.000496
      1.94542     -0.51084      4.85274         0.007325      0.016417     -0.002832
     -2.08873      1.05518     12.23101         0.000333     -0.001555     -0.023489
     -5.85639     -1.32040      7.24224         0.003729     -0.004101      0.005674
     -1.75515      5.96200      7.17060        -0.013367     -0.001171      0.008269
      3.38346      1.20652      3.38145        -0.025791     -0.026615      0.000131
      3.68886      0.90463      6.61311        -0.047985     -0.045445      0.005580
      4.54882      3.39218      6.99175        -0.002325     -0.003947      0.009625
     -4.60894     -1.83625      8.15080         0.017859      0.004850     -0.009261
     -1.87486     -0.25324      8.20459         0.015846     -0.000854      0.002592
     -1.87031     -0.30846     11.36930        -0.011353     -0.015917     -0.004483
     -0.66957      5.03499      6.38958        -0.012994      0.010383     -0.015335
     -0.61315      1.96342      6.47800        -0.002224      0.010245     -0.002067
     -0.57399      1.96900      3.34770        -0.011848      0.013192      0.000753
      0.73043     -1.93442      8.22581         0.012705      0.012489      0.018632
      0.75633     -1.94135     11.44024        -0.006280      0.004666      0.032500
      0.88198     -4.99660      8.30672         0.009552      0.026510     -0.014906
      2.08792      0.24034      3.39952        -0.002650      0.016154     -0.016576
      4.92671      1.87717      6.46747         0.052246      0.034574      0.000633
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26221158 eV

  ML energy  without entropy=     -319.26221158  ML energy(sigma->0) =     -319.26221158

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.09974908


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      310  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.28821   -14.18246   -13.47173     1.01674    -1.07783    -0.31666
  in kB     -28.45252   -28.24194   -26.82664     2.02467    -2.14632    -0.63057
  external pressure =      -27.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284079.80 kB
  total pressure  = 284051.96 kB
  Total+kin. 35692.866  368336.704  448126.304  -52156.826  381226.544  -66140.440
  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)
 -----------------------------------------------------------------------------------
      2.11928      0.23235      6.50687         0.007874      0.007512     -0.001267
      0.35672     -4.16548      4.73622        -0.062774     -0.007939      0.038662
      1.22793     -2.37933      4.79793        -0.057613     -0.121839     -0.003593
      0.28848     -2.00920      5.21005        -0.022427     -0.002251     -0.013489
      1.39562     -2.42063      3.72394         0.021272      0.024134     -0.009267
      2.00630     -2.69550      5.48791        -0.001270     -0.011823      0.011943
     -5.02771     -1.75374      9.72018        -0.000935     -0.004946      0.021910
     -4.21798     -3.37670      7.79612         0.003032     -0.009585     -0.011879
     -3.33572     -0.87276      7.86803        -0.022472      0.013319      0.010962
     -1.76075      0.12265      9.79675        -0.002216      0.019317     -0.013274
     -1.74681      1.34154      2.42974        -0.014704     -0.010881     -0.003797
     -1.72145      1.12477      7.35670         0.003626      0.009550     -0.002186
     -1.04984      1.89436      4.90070        -0.012271      0.001484      0.012696
     -0.79754      3.52447      6.96961         0.002349     -0.020227     -0.012223
     -0.73841     -1.33740      7.78554        -0.021872      0.007767     -0.002928
     -0.53061     -1.05106     11.90474        -0.010214      0.014528      0.003351
     -4.44111      1.93027      9.59102         0.085616      0.079350      0.008740
      0.72648     -3.49158      7.69541         0.022928     -0.053069     -0.010282
      0.83906      5.57258      6.66772         0.027784      0.003568      0.010191
      0.77201      1.11202      3.08095         0.035522     -0.033322     -0.005160
      0.87948     -1.86580      9.83503         0.003647      0.006284     -0.045878
      0.87406      1.43105      6.69595        -0.004021      0.006456      0.006091
      1.47825     -4.92630      9.80695         0.006548      0.016326      0.007360
      1.92368     -1.14227      7.53404         0.016120     -0.019081     -0.000346
      1.94606     -0.50836      4.85295         0.015685      0.045562     -0.000411
     -2.08871      1.05527     12.23088         0.000679     -0.000565     -0.024948
     -5.85638     -1.32037      7.24226         0.003849     -0.003711      0.005854
     -1.75523      5.96193      7.17083        -0.014097     -0.001621      0.010357
      3.38360      1.20682      3.38077        -0.024094     -0.022560     -0.008641
      3.68895      0.90468      6.61344        -0.046998     -0.044764      0.009669
      4.54886      3.39222      6.99176        -0.001880     -0.003580      0.009713
     -4.60894     -1.83626      8.15083         0.017792      0.004593     -0.008948
     -1.87484     -0.25323      8.20459         0.016211     -0.000977      0.002534
     -1.87032     -0.30849     11.36933        -0.011292     -0.016387     -0.004141
     -0.66965      5.03508      6.38969        -0.013996      0.011283     -0.014002
     -0.61304      1.96338      6.47798        -0.000989      0.009778     -0.002314
     -0.57387      1.96895      3.34768        -0.010400      0.012471      0.000527
      0.73050     -1.93433      8.22582         0.013481      0.013431      0.018669
      0.75635     -1.94136     11.44025        -0.006073      0.004605      0.032626
      0.88194     -4.99661      8.30673         0.008993      0.026252     -0.014896
      2.08794      0.24049      3.40015        -0.002283      0.017447     -0.008922
      4.92668      1.87713      6.46750         0.051882      0.034113      0.000938
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26312696 eV

  ML energy  without entropy=     -319.26312696  ML energy(sigma->0) =     -319.26312696

      MLFF:  cpu time      0.0115: real time      0.0118
     LOOP+:  cpu time      0.0115: real time      0.0118

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.13482157
    curvature along the dimer direction:  -12.5309
    trial alpha (deg):    3.6436


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      311  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.32580   -14.21933   -13.48040     0.97120    -1.07758    -0.32358
  in kB     -28.52737   -28.31535   -26.84390     1.93398    -2.14581    -0.64436
  external pressure =      -27.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 282915.84 kB
  total pressure  = 282887.94 kB
  Total+kin. 30138.194  377828.615  440697.017  -36892.173  383879.648  -49282.987
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11929      0.23234      6.50687         0.007599      0.007314     -0.001626
      0.35693     -4.16514      4.73622        -0.117983     -0.060922      0.036842
      1.22769     -2.37919      4.79815        -0.041407     -0.128993     -0.018838
      0.28855     -2.00914      5.21005        -0.032871      0.001825     -0.008467
      1.39562     -2.42067      3.72391         0.019085      0.025409     -0.000050
      2.00630     -2.69547      5.48793        -0.003966     -0.010629      0.011372
     -5.02771     -1.75374      9.72017        -0.000933     -0.005169      0.022078
     -4.21798     -3.37670      7.79611         0.002993     -0.009656     -0.011865
     -3.33571     -0.87278      7.86802        -0.022173      0.013457      0.010915
     -1.76073      0.12263      9.79675        -0.002043      0.019369     -0.013304
     -1.74681      1.34154      2.42974        -0.014765     -0.010911     -0.003840
     -1.72145      1.12476      7.35669         0.003606      0.009776     -0.002103
     -1.04984      1.89435      4.90070        -0.012384      0.001514      0.012896
     -0.79753      3.52447      6.96960         0.002001     -0.020293     -0.011848
     -0.73841     -1.33742      7.78553        -0.021960      0.007798     -0.002963
     -0.53060     -1.05106     11.90474        -0.010195      0.014558      0.003374
     -4.44124      1.93000      9.59095         0.139977      0.132054      0.011552
      0.72648     -3.49159      7.69543         0.023025     -0.053005     -0.010564
      0.83906      5.57258      6.66772         0.027745      0.003515      0.010241
      0.77201      1.11201      3.08097         0.035629     -0.033442     -0.005100
      0.87948     -1.86580      9.83503         0.003632      0.006337     -0.045971
      0.87407      1.43104      6.69593        -0.004191      0.006538      0.006127
      1.47825     -4.92630      9.80694         0.006575      0.016298      0.007358
      1.92368     -1.14229      7.53402         0.016073     -0.019060     -0.000109
      1.94607     -0.50844      4.85294         0.015786      0.047187     -0.000265
     -2.08870      1.05527     12.23089         0.000805     -0.000530     -0.025121
     -5.85638     -1.32037      7.24226         0.003761     -0.003805      0.005764
     -1.75522      5.96195      7.17080        -0.014396     -0.001950      0.010585
      3.38360      1.20683      3.38076        -0.024589     -0.023039     -0.008477
      3.68894      0.90468      6.61344        -0.046660     -0.044599      0.009676
      4.54886      3.39222      6.99176        -0.001878     -0.003574      0.009694
     -4.60894     -1.83626      8.15083         0.017774      0.004560     -0.008921
     -1.87483     -0.25324      8.20459         0.016003     -0.001141      0.002516
     -1.87031     -0.30849     11.36933        -0.011412     -0.016515     -0.004126
     -0.66965      5.03507      6.38969        -0.013488      0.011418     -0.014724
     -0.61305      1.96338      6.47798        -0.000590      0.009532     -0.002692
     -0.57387      1.96895      3.34768        -0.010221      0.012502      0.000442
      0.73050     -1.93434      8.22581         0.013675      0.013609      0.018906
      0.75635     -1.94136     11.44025        -0.005984      0.004584      0.032690
      0.88194     -4.99662      8.30672         0.008853      0.026121     -0.014785
      2.08794      0.24047      3.40014        -0.002304      0.017870     -0.008256
      4.92668      1.87713      6.46750         0.051795      0.034091      0.000988
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26303632 eV

  ML energy  without entropy=     -319.26303632  ML energy(sigma->0) =     -319.26303632

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.19278297
    alpha smaller than MINROT, no rotation 


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      312  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.26841   -14.16250   -13.44903     1.05113    -1.05130    -0.31549
  in kB     -28.41309   -28.20219   -26.78144     2.09314    -2.09348    -0.62825
  external pressure =      -27.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284079.80 kB
  total pressure  = 284052.00 kB
  Total+kin. 35692.905  368336.743  448126.349  -52156.757  381226.596  -66140.438
  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)
 -----------------------------------------------------------------------------------
      2.11927      0.23238      6.50735         0.011319      0.002694      0.005759
      0.35467     -4.16858      4.73687        -0.061873     -0.042576      0.030844
      1.23068     -2.37079      4.79829        -0.003693     -0.019455      0.000397
      0.28764     -2.00845      5.20846        -0.026728     -0.001114     -0.010243
      1.39675     -2.42125      3.72461         0.020921      0.025527     -0.009634
      2.00493     -2.69485      5.48919        -0.000927     -0.005000      0.010364
     -5.02770     -1.75426      9.72012         0.000583     -0.005304      0.017467
     -4.21756     -3.37688      7.79559         0.002809     -0.002460     -0.009301
     -3.33572     -0.87253      7.86800        -0.017953      0.012208      0.011972
     -1.76067      0.12314      9.79666        -0.001279      0.016416     -0.014076
     -1.74677      1.34156      2.42984        -0.015282     -0.011603     -0.004474
     -1.72117      1.12470      7.35622         0.004474      0.002030      0.001106
     -1.04966      1.89481      4.90070        -0.010149      0.000958      0.008707
     -0.79711      3.52435      6.96959         0.004214     -0.009410     -0.011009
     -0.73862     -1.33747      7.78564        -0.012358      0.003458     -0.001045
     -0.53057     -1.05081     11.90462        -0.007292      0.011572      0.000963
     -4.44442      1.92876      9.59313         0.048457      0.049064      0.007712
      0.72646     -3.49190      7.69560         0.020677     -0.042697     -0.007012
      0.83941      5.57247      6.66754         0.020934      0.000792      0.009047
      0.77210      1.11156      3.08122         0.030703     -0.032029      0.000783
      0.87999     -1.86567      9.83487         0.001507      0.005928     -0.039862
      0.87428      1.43094      6.69534        -0.000482      0.003317      0.003003
      1.47837     -4.92635      9.80694         0.005931      0.015772      0.008876
      1.92375     -1.14263      7.53379         0.016518     -0.013444     -0.003074
      1.94559     -0.51122      4.85233         0.005348      0.013056      0.005759
     -2.08879      1.05518     12.23103         0.003038     -0.007363     -0.027772
     -5.85623     -1.32045      7.24225         0.002491     -0.007087      0.006223
     -1.75510      5.96200      7.17037        -0.008053     -0.006494      0.002740
      3.38343      1.20641      3.38166        -0.020680     -0.024297      0.000330
      3.68893      0.90429      6.61317        -0.036764     -0.036010      0.003772
      4.54873      3.39214      6.99168        -0.002953      0.001054      0.008908
     -4.60859     -1.83631      8.15079         0.012030      0.001269     -0.013947
     -1.87466     -0.25311      8.20462         0.009128      0.005994     -0.002196
     -1.87031     -0.30842     11.36901        -0.007838     -0.008582      0.000957
     -0.66932      5.03496      6.38941        -0.015838      0.006975     -0.008187
     -0.61284      1.96351      6.47800        -0.007547      0.009384     -0.006553
     -0.57379      1.96906      3.34761        -0.009622      0.010428      0.003449
      0.73054     -1.93446      8.22576         0.007436      0.006770      0.014930
      0.75634     -1.94131     11.44018        -0.001929      0.006115      0.032573
      0.88210     -4.99671      8.30670         0.004259      0.024086     -0.011392
      2.08803      0.24016      3.39930        -0.003472      0.017896     -0.017262
      4.92694      1.87729      6.46747         0.039936      0.022162      0.000397
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26244684 eV

  ML energy  without entropy=     -319.26244684  ML energy(sigma->0) =     -319.26244684

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.08119289


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      313  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30174   -14.20188   -13.41929     1.07292    -1.02711    -0.33649
  in kB     -28.47947   -28.28061   -26.72222     2.13654    -2.04531    -0.67006
  external pressure =      -27.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284079.80 kB
  total pressure  = 284051.97 kB
  Total+kin. 35692.839  368336.665  448126.408  -52156.714  381226.645  -66140.479
  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)
 -----------------------------------------------------------------------------------
      2.11917      0.23235      6.50670         0.028433     -0.023378      0.001475
      0.34815     -4.16876      4.74249         0.007968      0.016602      0.023760
      1.22897     -2.36832      4.79819         0.039241      0.003904      0.022998
      0.28340     -2.00521      5.20039        -0.040417      0.006846     -0.000681
      1.40210     -2.42491      3.72650         0.017483      0.019077     -0.030127
      1.99751     -2.69398      5.49531        -0.010358      0.003652      0.003886
     -5.02760     -1.75650      9.71997         0.008792     -0.003256     -0.002655
     -4.21562     -3.37758      7.79302         0.000882      0.033472      0.002228
     -3.33604     -0.87069      7.86823         0.000694      0.013324      0.020524
     -1.76067      0.12613      9.79625         0.000572      0.007937     -0.017617
     -1.74646      1.34188      2.43038        -0.016792     -0.012505     -0.007325
     -1.72037      1.12498      7.35442         0.002242     -0.028034      0.022462
     -1.04881      1.89694      4.90067        -0.000490     -0.002192     -0.010910
     -0.79556      3.52373      6.96960         0.008348      0.041581     -0.005034
     -0.73973     -1.33788      7.78610         0.032119     -0.019772      0.006752
     -0.53033     -1.04958     11.90404         0.007886     -0.002104     -0.010503
     -4.45102      1.92967      9.60396        -0.027935     -0.025727      0.003902
      0.72662     -3.49324      7.69542         0.012883      0.009099     -0.002687
      0.84114      5.57188      6.66660        -0.010933     -0.013521      0.002450
      0.77249      1.11016      3.08048         0.007485     -0.017185      0.005520
      0.88238     -1.86507      9.83410        -0.009523      0.003569     -0.010718
      0.87520      1.43103      6.69415         0.015342     -0.004894      0.007875
      1.47914     -4.92633      9.80682         0.004704      0.015865      0.014944
      1.92409     -1.14431      7.53250         0.018545      0.011994     -0.020191
      1.94642     -0.51307      4.85040        -0.004187     -0.003146      0.046905
     -2.08908      1.05515     12.23113         0.016053     -0.035266     -0.048393
     -5.85547     -1.32069      7.24230        -0.003442     -0.021382      0.008838
     -1.75490      5.96202      7.16926         0.017412     -0.032028     -0.023792
      3.38326      1.20584      3.38266         0.003764     -0.013223      0.001315
      3.68930      0.90267      6.61346         0.016652      0.009009     -0.004863
      4.54831      3.39194      6.99137        -0.005965      0.025029      0.005466
     -4.60692     -1.83660      8.15075        -0.015882     -0.015853     -0.036396
     -1.87374     -0.25247      8.20479        -0.023099      0.038898     -0.025130
     -1.87032     -0.30821     11.36764         0.009043      0.026662      0.026991
     -0.66814      5.03480      6.38858        -0.029464     -0.009315      0.026059
     -0.61137      1.96393      6.47802        -0.033025      0.005008     -0.028187
     -0.57284      1.96935      3.34718         0.001048     -0.002786      0.016374
      0.73105     -1.93468      8.22553        -0.017789     -0.020637     -0.002643
      0.75635     -1.94112     11.43988         0.018944      0.013059      0.032924
      0.88265     -4.99721      8.30660        -0.021134      0.012454      0.005568
      2.08858      0.23930      3.39824        -0.007397      0.026314     -0.020568
      4.92803      1.87789      6.46743        -0.018701     -0.037150     -0.000797
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26302797 eV

  ML energy  without entropy=     -319.26302797  ML energy(sigma->0) =     -319.26302797

      MLFF:  cpu time      0.0098: real time      0.0146
     LOOP+:  cpu time      0.0098: real time      0.0146

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.06199386


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      314  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.32756   -14.22765   -13.43412     1.04321    -1.04831    -0.34149
  in kB     -28.53089   -28.33194   -26.75174     2.07738    -2.08754    -0.68002
  external pressure =      -27.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284079.80 kB
  total pressure  = 284051.93 kB
  Total+kin. 35692.787  368336.614  448126.379  -52156.773  381226.602  -66140.489
  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)
 -----------------------------------------------------------------------------------
      2.11916      0.23233      6.50608         0.028505     -0.024092     -0.006827
      0.34885     -4.16570      4.74302         0.021962      0.063261      0.029974
      1.22586     -2.37634      4.79780        -0.006712     -0.092917      0.024634
      0.28336     -2.00528      5.20030        -0.039105      0.007688     -0.001702
      1.40209     -2.42505      3.72622         0.017358      0.016281     -0.035211
      1.99733     -2.69445      5.49530        -0.011759     -0.001731      0.004905
     -5.02759     -1.75644      9.72000         0.008982     -0.002485     -0.002406
     -4.21564     -3.37754      7.79302         0.000714      0.033877      0.002030
     -3.33610     -0.87055      7.86831         0.000066      0.014664      0.021298
     -1.76075      0.12626      9.79626        -0.000009      0.009107     -0.017559
     -1.74644      1.34192      2.43039        -0.016529     -0.011968     -0.007247
     -1.72049      1.12511      7.35452         0.000910     -0.026774      0.023638
     -1.04881      1.89693      4.90066        -0.000612     -0.002308     -0.011012
     -0.79566      3.52372      6.96961         0.007375      0.041377     -0.005041
     -0.73976     -1.33790      7.78611         0.031893     -0.020316      0.006498
     -0.53031     -1.04957     11.90404         0.008132     -0.002000     -0.010502
     -4.44909      1.93137      9.60410        -0.007134     -0.011665      0.003735
      0.72668     -3.49320      7.69520         0.013510      0.009505     -0.005062
      0.84115      5.57186      6.66659        -0.010715     -0.013724      0.002216
      0.77249      1.11032      3.08005         0.007420     -0.015358      0.000517
      0.88237     -1.86508      9.83410        -0.009676      0.003430     -0.010655
      0.87517      1.43116      6.69451         0.015147     -0.003481      0.011997
      1.47918     -4.92628      9.80681         0.005074      0.016449      0.014678
      1.92409     -1.14430      7.53247         0.018575      0.011582     -0.021005
      1.94706     -0.51059      4.85062         0.004299      0.026090      0.049532
     -2.08906      1.05524     12.23100         0.016389     -0.034247     -0.049842
     -5.85546     -1.32066      7.24232        -0.003325     -0.020992      0.009019
     -1.75498      5.96195      7.16950         0.016724     -0.032415     -0.021777
      3.38340      1.20613      3.38198         0.005579     -0.009037     -0.007540
      3.68940      0.90272      6.61380         0.017676      0.009729     -0.000778
      4.54835      3.39198      6.99138        -0.005518      0.025398      0.005553
     -4.60693     -1.83661      8.15078        -0.015938     -0.016099     -0.036082
     -1.87372     -0.25246      8.20479        -0.022754      0.038807     -0.025172
     -1.87032     -0.30824     11.36767         0.009109      0.026201      0.027320
     -0.66823      5.03488      6.38869        -0.030525     -0.008402      0.027450
     -0.61127      1.96390      6.47800        -0.031888      0.004702     -0.028366
     -0.57272      1.96929      3.34716         0.002525     -0.003536      0.016147
      0.73112     -1.93460      8.22554        -0.017014     -0.019654     -0.002591
      0.75636     -1.94112     11.43989         0.019151      0.012999      0.033057
      0.88260     -4.99722      8.30661        -0.021736      0.012173      0.005538
      2.08860      0.23945      3.39888        -0.007014      0.027532     -0.012882
      4.92800      1.87786      6.46746        -0.019114     -0.037653     -0.000477
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26345445 eV

  ML energy  without entropy=     -319.26345445  ML energy(sigma->0) =     -319.26345445

      MLFF:  cpu time      0.0106: real time      0.0129
     LOOP+:  cpu time      0.0106: real time      0.0129

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.09636097
    curvature along the dimer direction:  -12.4812
    trial alpha (deg):    3.8853


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      315  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.36573   -14.26498   -13.44573     0.99711    -1.04692    -0.34924
  in kB     -28.60689   -28.40627   -26.77487     1.98557    -2.08477    -0.69545
  external pressure =      -27.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283019.37 kB
  total pressure  = 282991.44 kB
  Total+kin. 29554.315  379410.514  440009.506  -33517.812  383994.802  -46074.644
  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)
 -----------------------------------------------------------------------------------
      2.11917      0.23231      6.50606         0.028297     -0.024193     -0.006717
      0.34906     -4.16537      4.74300        -0.034459      0.009534      0.028666
      1.22558     -2.37619      4.79806         0.013379     -0.101709      0.006776
      0.28344     -2.00521      5.20030        -0.051227      0.012373      0.004001
      1.40209     -2.42509      3.72616         0.014515      0.017829     -0.023348
      1.99737     -2.69443      5.49534        -0.015800      0.000035      0.003417
     -5.02759     -1.75644      9.72000         0.008982     -0.002716     -0.002149
     -4.21564     -3.37755      7.79301         0.000673      0.033762      0.002054
     -3.33610     -0.87057      7.86830         0.000409      0.014836      0.021245
     -1.76073      0.12624      9.79626         0.000169      0.009162     -0.017588
     -1.74644      1.34192      2.43039        -0.016587     -0.011998     -0.007281
     -1.72048      1.12509      7.35452         0.000871     -0.026508      0.023726
     -1.04881      1.89693      4.90066        -0.000717     -0.002266     -0.010772
     -0.79565      3.52371      6.96961         0.006970      0.041484     -0.004582
     -0.73976     -1.33791      7.78609         0.031753     -0.020234      0.006480
     -0.53031     -1.04957     11.90404         0.008138     -0.001958     -0.010484
     -4.44923      1.93109      9.60402         0.048298      0.041857      0.006119
      0.72668     -3.49320      7.69521         0.013603      0.009679     -0.005321
      0.84115      5.57186      6.66659        -0.010813     -0.013801      0.002275
      0.77249      1.11031      3.08006         0.007794     -0.015672      0.000622
      0.88237     -1.86508      9.83410        -0.009698      0.003493     -0.010720
      0.87518      1.43115      6.69449         0.014779     -0.003329      0.011994
      1.47918     -4.92628      9.80680         0.005077      0.016411      0.014676
      1.92409     -1.14432      7.53245         0.018612      0.011790     -0.020901
      1.94708     -0.51066      4.85062         0.004302      0.027671      0.049363
     -2.08906      1.05524     12.23100         0.016576     -0.034296     -0.050075
     -5.85546     -1.32066      7.24232        -0.003408     -0.021081      0.008931
     -1.75497      5.96197      7.16946         0.016338     -0.032718     -0.021415
      3.38340      1.20615      3.38197         0.004598     -0.009845     -0.007341
      3.68939      0.90272      6.61379         0.017783      0.009733     -0.000772
      4.54835      3.39197      6.99138        -0.005520      0.025401      0.005537
     -4.60693     -1.83661      8.15077        -0.015991     -0.016164     -0.036052
     -1.87371     -0.25247      8.20479        -0.022941      0.038591     -0.025217
     -1.87032     -0.30824     11.36767         0.008971      0.026102      0.027386
     -0.66823      5.03488      6.38869        -0.029820     -0.008261      0.026509
     -0.61128      1.96390      6.47801        -0.031214      0.004127     -0.028839
     -0.57272      1.96929      3.34716         0.002581     -0.003391      0.016065
      0.73111     -1.93460      8.22553        -0.016839     -0.019612     -0.002369
      0.75636     -1.94112     11.43989         0.019250      0.012952      0.033114
      0.88260     -4.99723      8.30660        -0.021664      0.012186      0.005732
      2.08860      0.23942      3.39887        -0.006978      0.028290     -0.012266
      4.92799      1.87785      6.46746        -0.019040     -0.037543     -0.000483
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26344199 eV

  ML energy  without entropy=     -319.26344199  ML energy(sigma->0) =     -319.26344199

      MLFF:  cpu time      0.0115: real time      0.0121
     LOOP+:  cpu time      0.0115: real time      0.0121

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10280826
    dimer rotated by (deg.):    0.6259
    curvature along the dimer direction:  -12.4998


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      316  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.33931   -14.20569   -13.44471     1.06227    -1.03063    -0.31756
  in kB     -28.55427   -28.28820   -26.77283     2.11533    -2.05232    -0.63238
  external pressure =      -27.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283900.66 kB
  total pressure  = 283872.79 kB
  Total+kin. 34512.051  370220.643  446885.668  -49222.637  381767.680  -62905.841
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11929      0.23223      6.50657         0.028786     -0.024296      0.001583
      0.34688     -4.16865      4.74377        -0.000474      0.005987      0.021002
      1.22876     -2.36796      4.79828         0.032315      0.014364      0.017816
      0.28234     -2.00452      5.19874        -0.033709      0.004842     -0.001926
      1.40328     -2.42556      3.72673         0.016023      0.017311     -0.025844
      1.99595     -2.69379      5.49657        -0.006766      0.002942      0.007529
     -5.02754     -1.75697      9.71993         0.010505     -0.003628     -0.008845
     -4.21522     -3.37756      7.79251         0.001240      0.027244      0.003920
     -3.33610     -0.87025      7.86838         0.000054      0.011178      0.019853
     -1.76067      0.12678      9.79608         0.001008      0.005438     -0.014474
     -1.74649      1.34188      2.43046        -0.010946     -0.011035     -0.003284
     -1.72020      1.12490      7.35416         0.004395     -0.021826      0.017183
     -1.04864      1.89736      4.90061        -0.000371     -0.003035     -0.013620
     -0.79521      3.52381      6.96957         0.007216      0.035164     -0.002216
     -0.73980     -1.33806      7.78623         0.029357     -0.016710      0.007607
     -0.53024     -1.04934     11.90387         0.010605     -0.003354     -0.011332
     -4.45247      1.92976      9.60618        -0.020122     -0.017845      0.004407
      0.72672     -3.49346      7.69537         0.011407      0.013446     -0.003075
      0.84143      5.57169      6.66642        -0.013766     -0.013140      0.001192
      0.77261      1.10979      3.08035        -0.003382     -0.009483      0.005581
      0.88282     -1.86493      9.83388        -0.010772      0.002628      0.001588
      0.87546      1.43102      6.69395         0.009793     -0.003346      0.006814
      1.47933     -4.92624      9.80687         0.003110      0.014863      0.010160
      1.92425     -1.14459      7.53213         0.013254      0.009181     -0.017361
      1.94658     -0.51341      4.85025        -0.004651     -0.002992      0.041971
     -2.08906      1.05497     12.23090         0.009939     -0.023676     -0.037758
     -5.85533     -1.32084      7.24236        -0.003617     -0.019875      0.008402
     -1.75477      5.96186      7.16892         0.013992     -0.025072     -0.017830
      3.38325      1.20566      3.38286         0.009386     -0.009651      0.000924
      3.68946      0.90238      6.61351         0.020531      0.012521     -0.005950
      4.54820      3.39203      6.99134        -0.005024      0.021120      0.003954
     -4.60667     -1.83674      8.15056        -0.016474     -0.011852     -0.029298
     -1.87367     -0.25214      8.20470        -0.021730      0.029607     -0.021475
     -1.87027     -0.30803     11.36750         0.009371      0.020205      0.019629
     -0.66805      5.03473      6.38854        -0.021632     -0.007747      0.020669
     -0.61124      1.96404      6.47789        -0.027205      0.003943     -0.023798
     -0.57264      1.96939      3.34718         0.001553     -0.003181      0.009721
      0.73107     -1.93483      8.22547        -0.013356     -0.016784     -0.007072
      0.75644     -1.94101     11.43998         0.017655      0.011840      0.022131
      0.88266     -4.99725      8.30661        -0.016669      0.005907      0.006029
      2.08865      0.23926      3.39794        -0.005437      0.013634     -0.015305
      4.92815      1.87782      6.46742        -0.025391     -0.034839      0.000799
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26325824 eV

  ML energy  without entropy=     -319.26325824  ML energy(sigma->0) =     -319.26325824

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.04566189


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      317  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.49120   -14.22166   -13.54688     1.01973    -1.04481    -0.24213
  in kB     -28.85674   -28.31999   -26.97628     2.03061    -2.08055    -0.48216
  external pressure =      -28.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283900.66 kB
  total pressure  = 283872.61 kB
  Total+kin. 34511.748  370220.612  446885.464  -49222.722  381767.652  -62905.691
  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)
 -----------------------------------------------------------------------------------
      2.11978      0.23174      6.50602         0.030206     -0.027945      0.002011
      0.34181     -4.16823      4.74884        -0.034808     -0.036906      0.010213
      1.22791     -2.36650      4.79863         0.004805      0.056145     -0.003039
      0.27809     -2.00176      5.19217        -0.005971     -0.003570     -0.007168
      1.40797     -2.42815      3.72764         0.009933      0.010391     -0.007938
      1.98971     -2.69305      5.50161         0.006792      0.000420      0.021478
     -5.02728     -1.75884      9.71977         0.017305     -0.005156     -0.033566
     -4.21363     -3.37745      7.79047         0.002636      0.002454      0.010710
     -3.33635     -0.86849      7.86898        -0.002550      0.002561      0.017191
     -1.76066      0.12938      9.79539         0.002765     -0.004556     -0.001979
     -1.74657      1.34189      2.43075         0.012367     -0.005184      0.012826
     -1.71951      1.12457      7.35316         0.012996      0.002994     -0.003925
     -1.04796      1.89905      4.90037         0.000111     -0.006405     -0.024439
     -0.79379      3.52413      6.96948         0.002704      0.009529      0.009045
     -0.74006     -1.33879      7.78674         0.018393     -0.004497      0.010990
     -0.52989     -1.04838     11.90319         0.021464     -0.008348     -0.014639
     -4.45824      1.93012      9.61505         0.011632      0.014114      0.006288
      0.72711     -3.49436      7.69515         0.005530      0.030802     -0.004630
      0.84262      5.57093      6.66571        -0.025022     -0.011590     -0.003828
      0.77309      1.10832      3.07982        -0.046775      0.021272      0.005823
      0.88457     -1.86437      9.83305        -0.015752     -0.001108      0.050437
      0.87651      1.43101      6.69317        -0.012295      0.002820      0.002598
      1.48005     -4.92591      9.80708        -0.003247      0.010864     -0.008872
      1.92490     -1.14571      7.53067        -0.007788     -0.002001     -0.006065
      1.94722     -0.51478      4.84964        -0.006529     -0.002421      0.022428
     -2.08897      1.05425     12.23000        -0.014421      0.022643      0.004701
     -5.85478     -1.32146      7.24257        -0.004301     -0.013868      0.006671
     -1.75427      5.96123      7.16757         0.000293      0.002695      0.005955
      3.38320      1.20496      3.38364         0.031797      0.004585     -0.000594
      3.69010      0.90125      6.61368         0.035964      0.026513     -0.010283
      4.54774      3.39237      6.99119        -0.001273      0.005595     -0.002058
     -4.60563     -1.83729      8.14979        -0.018780      0.004119     -0.001047
     -1.87338     -0.25084      8.20433        -0.016341     -0.007503     -0.006800
     -1.87010     -0.30733     11.36692         0.010683     -0.005685     -0.009811
     -0.66769      5.03442      6.38840         0.009620     -0.001495     -0.000899
     -0.61070      1.96449      6.47734        -0.004013     -0.000334     -0.006326
     -0.57184      1.96956      3.34716         0.003545     -0.004761     -0.016795
      0.73113     -1.93541      8.22523         0.004254     -0.001465     -0.024648
      0.75683     -1.94059     11.44040         0.012511      0.006973     -0.020690
      0.88268     -4.99741      8.30664         0.001081     -0.020199      0.007925
      2.08895      0.23910      3.39672         0.002482     -0.036900      0.005552
      4.92866      1.87756      6.46738        -0.052002     -0.025592      0.007198
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26379313 eV

  ML energy  without entropy=     -319.26379313  ML energy(sigma->0) =     -319.26379313

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.05840374


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      318  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.52251   -14.25249   -13.56300     0.98275    -1.06480    -0.24779
  in kB     -28.91910   -28.38138   -27.00839     1.95697    -2.12036    -0.49344
  external pressure =      -28.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283900.66 kB
  total pressure  = 283872.56 kB
  Total+kin. 34511.686  370220.550  446885.432  -49222.795  381767.612  -62905.703
  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)
 -----------------------------------------------------------------------------------
      2.11977      0.23172      6.50540         0.030252     -0.028704     -0.006379
      0.34254     -4.16511      4.74937        -0.029549      0.000463      0.015976
      1.22476     -2.37449      4.79828        -0.038592     -0.041351     -0.003757
      0.27806     -2.00182      5.19209        -0.006672     -0.002080     -0.007230
      1.40796     -2.42830      3.72735         0.009338      0.007483     -0.011603
      1.98953     -2.69351      5.50161         0.005380     -0.004623      0.022755
     -5.02727     -1.75879      9.71980         0.017494     -0.004429     -0.033279
     -4.21366     -3.37741      7.79047         0.002474      0.002850      0.010503
     -3.33641     -0.86834      7.86906        -0.003127      0.003915      0.017956
     -1.76074      0.12951      9.79540         0.002195     -0.003366     -0.001934
     -1.74655      1.34194      2.43076         0.012625     -0.004649      0.012897
     -1.71963      1.12470      7.35326         0.011636      0.004292     -0.002721
     -1.04796      1.89904      4.90036        -0.000029     -0.006513     -0.024510
     -0.79389      3.52412      6.96949         0.001692      0.009360      0.009084
     -0.74009     -1.33882      7.78675         0.018146     -0.005039      0.010722
     -0.52987     -1.04837     11.90318         0.021712     -0.008238     -0.014634
     -4.45633      1.93177      9.61518         0.041105      0.036822      0.006324
      0.72717     -3.49432      7.69493         0.006172      0.031218     -0.007036
      0.84263      5.57091      6.66570        -0.024810     -0.011805     -0.004056
      0.77308      1.10848      3.07939        -0.046769      0.023043      0.000805
      0.88456     -1.86438      9.83305        -0.015909     -0.001240      0.050495
      0.87648      1.43114      6.69353        -0.012573      0.004282      0.006728
      1.48008     -4.92586      9.80706        -0.002874      0.011447     -0.009140
      1.92490     -1.14570      7.53064        -0.007763     -0.002425     -0.006849
      1.94786     -0.51231      4.84985         0.002024      0.027256      0.024700
     -2.08895      1.05434     12.22987        -0.014049      0.023653      0.003210
     -5.85477     -1.32143      7.24259        -0.004199     -0.013490      0.006839
     -1.75435      5.96116      7.16780        -0.000426      0.002253      0.007944
      3.38334      1.20526      3.38296         0.033508      0.008711     -0.009480
      3.69019      0.90131      6.61401         0.037021      0.027251     -0.006188
      4.54778      3.39240      6.99120        -0.000830      0.005972     -0.001970
     -4.60564     -1.83731      8.14983        -0.018844      0.003878     -0.000725
     -1.87335     -0.25083      8.20433        -0.016031     -0.007603     -0.006849
     -1.87010     -0.30736     11.36695         0.010724     -0.006155     -0.009464
     -0.66777      5.03450      6.38851         0.008644     -0.000570      0.000373
     -0.61060      1.96446      6.47732        -0.002810     -0.000606     -0.006510
     -0.57172      1.96951      3.34714         0.005058     -0.005523     -0.017029
      0.73120     -1.93533      8.22524         0.005067     -0.000447     -0.024573
      0.75685     -1.94060     11.44041         0.012735      0.006909     -0.020544
      0.88263     -4.99743      8.30664         0.000459     -0.020460      0.007897
      2.08897      0.23925      3.39735         0.002816     -0.035639      0.013737
      4.92863      1.87753      6.46741        -0.052421     -0.026103      0.007514
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26387124 eV

  ML energy  without entropy=     -319.26387124  ML energy(sigma->0) =     -319.26387124

      MLFF:  cpu time      0.0116: real time      0.0119
     LOOP+:  cpu time      0.0116: real time      0.0119

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.05904050
    curvature along the dimer direction:  -12.4424
    trial alpha (deg):    2.3788


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      319  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.49635   -14.23017   -13.56825     1.00637    -1.06314    -0.24898
  in kB     -28.86701   -28.33694   -27.01884     2.00401    -2.11706    -0.49581
  external pressure =      -28.07 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 285449.46 kB
  total pressure  = 285421.38 kB
  Total+kin. 36255.903  376245.197  443763.053  -34207.635  382971.144  -44263.397
  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)
 -----------------------------------------------------------------------------------
      2.11977      0.23170      6.50537         0.030121     -0.028592     -0.005886
      0.34238     -4.16517      4.74934         0.000482      0.029687      0.017794
      1.22459     -2.37440      4.79843        -0.028729     -0.044787     -0.011021
      0.27805     -2.00173      5.19213        -0.011372     -0.000360     -0.005090
      1.40794     -2.42834      3.72735         0.007778      0.008190     -0.006021
      1.98956     -2.69348      5.50166         0.002369     -0.003777      0.021221
     -5.02727     -1.75879      9.71979         0.017503     -0.004419     -0.033320
     -4.21365     -3.37742      7.79046         0.002414      0.002784      0.010548
     -3.33641     -0.86836      7.86905        -0.003168      0.004079      0.018026
     -1.76072      0.12949      9.79540         0.002039     -0.003301     -0.001909
     -1.74655      1.34194      2.43076         0.012598     -0.004673      0.012912
     -1.71963      1.12469      7.35326         0.011604      0.004412     -0.002671
     -1.04797      1.89904      4.90036        -0.000043     -0.006493     -0.024464
     -0.79388      3.52412      6.96948         0.001676      0.009484      0.009167
     -0.74009     -1.33883      7.78674         0.018055     -0.004893      0.010784
     -0.52987     -1.04837     11.90319         0.021746     -0.008280     -0.014601
     -4.45610      1.93185      9.61512         0.010803      0.007473      0.004933
      0.72717     -3.49432      7.69495         0.006134      0.031220     -0.007039
      0.84263      5.57091      6.66569        -0.024856     -0.011864     -0.004043
      0.77308      1.10847      3.07940        -0.046593      0.022853      0.000927
      0.88456     -1.86438      9.83305        -0.015900     -0.001175      0.050559
      0.87649      1.43114      6.69352        -0.012564      0.004175      0.006640
      1.48008     -4.92586      9.80706        -0.002876      0.011395     -0.009045
      1.92490     -1.14572      7.53062        -0.007612     -0.002040     -0.006944
      1.94788     -0.51235      4.84984         0.001808      0.027248      0.025395
     -2.08895      1.05433     12.22988        -0.014057      0.023568      0.003077
     -5.85477     -1.32143      7.24259        -0.004146     -0.013461      0.006861
     -1.75434      5.96118      7.16776        -0.000647      0.002441      0.008418
      3.38334      1.20528      3.38294         0.032791      0.008065     -0.009306
      3.69019      0.90131      6.61401         0.036932      0.027124     -0.006229
      4.54778      3.39240      6.99120        -0.000812      0.005954     -0.001994
     -4.60564     -1.83731      8.14982        -0.018802      0.003728     -0.000754
     -1.87335     -0.25084      8.20433        -0.015850     -0.007677     -0.006930
     -1.87010     -0.30736     11.36695         0.010758     -0.006101     -0.009464
     -0.66777      5.03450      6.38850         0.008862     -0.000541      0.000189
     -0.61060      1.96446      6.47732        -0.002667     -0.000988     -0.006632
     -0.57172      1.96951      3.34714         0.005109     -0.005485     -0.017069
      0.73119     -1.93533      8.22523         0.005031     -0.000692     -0.024575
      0.75685     -1.94060     11.44041         0.012697      0.006868     -0.020599
      0.88263     -4.99743      8.30664         0.000635     -0.020319      0.007986
      2.08897      0.23923      3.39737         0.003060     -0.034871      0.012671
      4.92863      1.87753      6.46741        -0.052309     -0.025960      0.007497
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26388021 eV

  ML energy  without entropy=     -319.26388021  ML energy(sigma->0) =     -319.26388021

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.05887579
    alpha smaller than MINROT, no rotation 


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      320  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.46452   -14.20810   -13.56937     1.07635    -1.03464    -0.25062
  in kB     -28.80361   -28.29300   -27.02108     2.14337    -2.06031    -0.49906
  external pressure =      -28.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283900.66 kB
  total pressure  = 283872.62 kB
  Total+kin. 34511.801  370220.639  446885.420  -49222.609  381767.673  -62905.708
  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)
 -----------------------------------------------------------------------------------
      2.12012      0.23142      6.50585         0.025738     -0.018527      0.004123
      0.34039     -4.16815      4.75019        -0.002072     -0.006225      0.008853
      1.22749     -2.36637      4.79866         0.005452      0.056746     -0.004428
      0.27702     -2.00112      5.19053        -0.001471     -0.004021     -0.007629
      1.40917     -2.42871      3.72778         0.007635      0.008410     -0.001472
      1.98824     -2.69290      5.50298         0.003716      0.002376      0.019058
     -5.02709     -1.75933      9.71948         0.016901     -0.004245     -0.022665
     -4.21323     -3.37741      7.79006         0.003046     -0.001014      0.010945
     -3.33644     -0.86803      7.86926        -0.005759     -0.000339      0.014764
     -1.76064      0.12998      9.79522         0.002541     -0.006826      0.000344
     -1.74650      1.34186      2.43091         0.005208     -0.003277      0.007554
     -1.71926      1.12452      7.35290         0.012046      0.005563     -0.006608
     -1.04779      1.89941      4.90013        -0.000089     -0.006284     -0.018422
     -0.79344      3.52428      6.96952         0.000737      0.000934      0.010520
     -0.73999     -1.33900      7.78695         0.008948      0.003108      0.011329
     -0.52964     -1.04820     11.90292         0.015903     -0.004324     -0.013658
     -4.45939      1.93044      9.61725        -0.020210     -0.016614      0.005250
      0.72725     -3.49434      7.69505         0.005114      0.021214     -0.003292
      0.84272      5.57066      6.66551        -0.015383     -0.003928     -0.004360
      0.77285      1.10813      3.07970        -0.028569      0.010581      0.006763
      0.88487     -1.86424      9.83321        -0.015430     -0.000953      0.030104
      0.87667      1.43104      6.69303        -0.008575     -0.001559      0.001173
      1.48020     -4.92574      9.80706        -0.005505      0.008918     -0.005647
      1.92500     -1.14599      7.53027        -0.007914     -0.002952     -0.003497
      1.94738     -0.51493      4.84967        -0.005988     -0.002527      0.014565
     -2.08906      1.05425     12.22981        -0.014539      0.023103      0.006653
     -5.85467     -1.32171      7.24268        -0.004262     -0.009062      0.005248
     -1.75415      5.96109      7.16730        -0.002470      0.006332      0.008524
      3.38343      1.20485      3.38377         0.018734     -0.002625     -0.001062
      3.69053      0.90118      6.61367         0.013388      0.010392     -0.008770
      4.54763      3.39249      6.99114        -0.000482     -0.001389     -0.003700
     -4.60552     -1.83740      8.14961        -0.013384      0.003553      0.000779
     -1.87342     -0.25059      8.20419        -0.008162     -0.015124     -0.003544
     -1.86998     -0.30720     11.36672         0.008261     -0.010812     -0.011513
     -0.66754      5.03434      6.38837         0.010141     -0.002050     -0.013527
     -0.61059      1.96459      6.47716         0.000928      0.000813     -0.006809
     -0.57161      1.96957      3.34703        -0.003057      0.002946     -0.019754
      0.73118     -1.93556      8.22499         0.007616      0.001962     -0.009450
      0.75702     -1.94044     11.44034         0.010243     -0.000915     -0.019268
      0.88269     -4.99760      8.30671         0.007606     -0.010757      0.006126
      2.08904      0.23880      3.39652        -0.001484     -0.027352      0.008689
      4.92840      1.87731      6.46743        -0.025100     -0.003250      0.007710
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26400637 eV

  ML energy  without entropy=     -319.26400637  ML energy(sigma->0) =     -319.26400637

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.05717934


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      321  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.42161   -14.18613   -13.60573     1.16758    -1.01845    -0.26438
  in kB     -28.71816   -28.24925   -27.09349     2.32504    -2.02807    -0.52648
  external pressure =      -28.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283900.66 kB
  total pressure  = 283872.64 kB
  Total+kin. 34511.887  370220.682  446885.347  -49222.427  381767.705  -62905.736
  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)
 -----------------------------------------------------------------------------------
      2.12066      0.23089      6.50559         0.018572     -0.003396      0.007523
      0.33810     -4.16802      4.75235         0.050607      0.043132      0.006528
      1.22681     -2.36616      4.79872         0.006485      0.057738     -0.006648
      0.27529     -2.00010      5.18788         0.005966     -0.004829     -0.008440
      1.41111     -2.42962      3.72800         0.003862      0.005247      0.009105
      1.98587     -2.69267      5.50519        -0.001340      0.005583      0.015010
     -5.02679     -1.76011      9.71902         0.016249     -0.002777     -0.005140
     -4.21259     -3.37733      7.78939         0.003703     -0.006584      0.011325
     -3.33657     -0.86730      7.86970        -0.010933     -0.005017      0.010862
     -1.76062      0.13095      9.79493         0.002188     -0.010488      0.004078
     -1.74638      1.34181      2.43118        -0.006300     -0.000219     -0.000916
     -1.71886      1.12445      7.35247         0.010523      0.009697     -0.010927
     -1.04753      1.89998      4.89975        -0.000409     -0.006088     -0.008738
     -0.79287      3.52452      6.96959        -0.002433     -0.012907      0.012902
     -0.73988     -1.33934      7.78728        -0.006220      0.015329      0.011861
     -0.52925     -1.04793     11.90248         0.006956      0.002149     -0.012081
     -4.46125      1.93096      9.62079        -0.071458     -0.066066      0.003728
      0.72748     -3.49432      7.69488         0.004446      0.005794     -0.001143
      0.84288      5.57023      6.66518         0.000110      0.008393     -0.005214
      0.77248      1.10783      3.07951         0.000705     -0.006616      0.008265
      0.88537     -1.86404      9.83349        -0.014907     -0.000707     -0.002548
      0.87693      1.43108      6.69281        -0.002616     -0.008581     -0.001115
      1.48045     -4.92548      9.80703        -0.009144      0.005782     -0.000460
      1.92516     -1.14645      7.52963        -0.008113     -0.004485      0.000642
      1.94763     -0.51517      4.84973        -0.005124     -0.002703      0.001916
     -2.08919      1.05425     12.22950        -0.014733      0.023845      0.009792
     -5.85451     -1.32211      7.24284        -0.004207     -0.001330      0.002956
     -1.75396      5.96087      7.16688        -0.006919      0.012184      0.012652
      3.38381      1.20467      3.38398        -0.002281     -0.014224     -0.001818
      3.69122      0.90106      6.61365        -0.023068     -0.015669     -0.006318
      4.54744      3.39270      6.99107         0.000782     -0.012610     -0.006333
     -4.60534     -1.83757      8.14930        -0.004684      0.002650      0.003718
     -1.87350     -0.25017      8.20397         0.004970     -0.027370      0.001715
     -1.86978     -0.30700     11.36638         0.004380     -0.019041     -0.014258
     -0.66729      5.03421      6.38831         0.010981     -0.002935     -0.033836
     -0.61042      1.96476      6.47687         0.008876      0.002656     -0.007593
     -0.57124      1.96957      3.34682        -0.013693      0.015354     -0.024511
      0.73126     -1.93579      8.22460         0.013021      0.007488      0.014936
      0.75732     -1.94019     11.44026         0.006588     -0.013604     -0.016963
      0.88270     -4.99791      8.30681         0.018129      0.004417      0.003238
      2.08918      0.23832      3.39619        -0.007849     -0.012016      0.013745
      4.92797      1.87690      6.46750         0.018332      0.032825      0.008498
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26415026 eV

  ML energy  without entropy=     -319.26415026  ML energy(sigma->0) =     -319.26415026

      MLFF:  cpu time      0.0101: real time      0.0240
     LOOP+:  cpu time      0.0101: real time      0.0240

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.09739041


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      322  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.45291   -14.21610   -13.62183     1.13050    -1.03777    -0.26970
  in kB     -28.78049   -28.30892   -27.12554     2.25120    -2.06655    -0.53706
  external pressure =      -28.07 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283900.66 kB
  total pressure  = 283872.59 kB
  Total+kin. 34511.825  370220.623  446885.315  -49222.501  381767.666  -62905.746
  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)
 -----------------------------------------------------------------------------------
      2.12066      0.23087      6.50496         0.018644     -0.004171     -0.000800
      0.33882     -4.16490      4.75287         0.055904      0.080461      0.012156
      1.22366     -2.37416      4.79837        -0.037196     -0.039184     -0.007193
      0.27526     -2.00016      5.18779         0.005381     -0.003395     -0.008520
      1.41111     -2.42976      3.72771         0.003192      0.002083      0.005413
      1.98569     -2.69313      5.50519        -0.002598      0.000466      0.016445
     -5.02678     -1.76006      9.71905         0.016437     -0.002048     -0.004859
     -4.21261     -3.37729      7.78939         0.003548     -0.006184      0.011113
     -3.33663     -0.86715      7.86978        -0.011512     -0.003669      0.011627
     -1.76070      0.13108      9.79494         0.001613     -0.009297      0.004123
     -1.74636      1.34186      2.43119        -0.006039      0.000318     -0.000845
     -1.71898      1.12458      7.35258         0.009157      0.010993     -0.009721
     -1.04754      1.89998      4.89974        -0.000547     -0.006195     -0.008817
     -0.79297      3.52451      6.96961        -0.003425     -0.013065      0.012922
     -0.73991     -1.33937      7.78728        -0.006465      0.014781      0.011592
     -0.52923     -1.04792     11.90247         0.007203      0.002260     -0.012077
     -4.45934      1.93261      9.62092        -0.041945     -0.043535      0.003645
      0.72754     -3.49428      7.69466         0.005078      0.006224     -0.003550
      0.84289      5.57021      6.66517         0.000323      0.008180     -0.005446
      0.77248      1.10800      3.07908         0.000696     -0.004835      0.003252
      0.88535     -1.86405      9.83349        -0.015062     -0.000839     -0.002493
      0.87690      1.43122      6.69316        -0.002924     -0.007092      0.003006
      1.48048     -4.92543      9.80702        -0.008771      0.006365     -0.000735
      1.92516     -1.14644      7.52960        -0.008087     -0.004919     -0.000155
      1.94827     -0.51270      4.84994         0.003468      0.026963      0.004020
     -2.08917      1.05434     12.22937        -0.014362      0.024861      0.008306
     -5.85450     -1.32208      7.24286        -0.004105     -0.000952      0.003124
     -1.75404      5.96080      7.16711        -0.007627      0.011774      0.014642
      3.38395      1.20497      3.38330        -0.000563     -0.010076     -0.010706
      3.69131      0.90112      6.61399        -0.022037     -0.014952     -0.002219
      4.54748      3.39273      6.99108         0.001222     -0.012227     -0.006243
     -4.60535     -1.83758      8.14933        -0.004751      0.002417      0.004042
     -1.87348     -0.25016      8.20397         0.005279     -0.027467      0.001663
     -1.86979     -0.30703     11.36641         0.004424     -0.019515     -0.013908
     -0.66738      5.03429      6.38842         0.009995     -0.002018     -0.032540
     -0.61031      1.96472      6.47685         0.010043      0.002452     -0.007736
     -0.57112      1.96952      3.34680        -0.012206      0.014597     -0.024730
      0.73133     -1.93571      8.22461         0.013831      0.008506      0.015001
      0.75734     -1.94020     11.44027         0.006813     -0.013668     -0.016814
      0.88266     -4.99792      8.30682         0.017541      0.004153      0.003212
      2.08921      0.23847      3.39682        -0.007515     -0.010884      0.022001
      4.92794      1.87687      6.46753         0.017941      0.032331      0.008802
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26418670 eV

  ML energy  without entropy=     -319.26418670  ML energy(sigma->0) =     -319.26418670

      MLFF:  cpu time      0.0101: real time      0.0151
     LOOP+:  cpu time      0.0101: real time      0.0151

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.09872723
    curvature along the dimer direction:  -12.4008
    trial alpha (deg):    2.4711


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      323  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.42691   -14.19375   -13.62727     1.15398    -1.03620    -0.27152
  in kB     -28.72872   -28.26442   -27.13637     2.29796    -2.06342    -0.54068
  external pressure =      -28.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 285482.25 kB
  total pressure  = 285454.20 kB
  Total+kin. 36136.285  376583.360  443642.964  -32942.258  383029.661  -42842.604
  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)
 -----------------------------------------------------------------------------------
      2.12066      0.23085      6.50494         0.018441     -0.004005     -0.000354
      0.33867     -4.16496      4.75284         0.085798      0.109640      0.013949
      1.22348     -2.37406      4.79852        -0.025874     -0.043301     -0.014798
      0.27526     -2.00007      5.18783        -0.000042     -0.001350     -0.006100
      1.41108     -2.42982      3.72771         0.001498      0.002920      0.011365
      1.98573     -2.69311      5.50525        -0.006110      0.001549      0.014522
     -5.02677     -1.76006      9.71905         0.016445     -0.002042     -0.004851
     -4.21260     -3.37730      7.78938         0.003475     -0.006243      0.011159
     -3.33662     -0.86717      7.86977        -0.011540     -0.003494      0.011695
     -1.76068      0.13106      9.79494         0.001463     -0.009236      0.004147
     -1.74636      1.34186      2.43119        -0.006095      0.000288     -0.000846
     -1.71897      1.12457      7.35257         0.009123      0.011134     -0.009671
     -1.04754      1.89998      4.89974        -0.000578     -0.006165     -0.008697
     -0.79296      3.52451      6.96960        -0.003473     -0.012911      0.013055
     -0.73990     -1.33938      7.78727        -0.006561      0.014941      0.011652
     -0.52923     -1.04792     11.90248         0.007244      0.002214     -0.012041
     -4.45911      1.93269      9.62085        -0.072168     -0.072848      0.002325
      0.72753     -3.49428      7.69468         0.005057      0.006207     -0.003541
      0.84290      5.57021      6.66517         0.000261      0.008107     -0.005428
      0.77248      1.10799      3.07910         0.000954     -0.005092      0.003403
      0.88535     -1.86405      9.83349        -0.015051     -0.000770     -0.002434
      0.87690      1.43121      6.69315        -0.002872     -0.007246      0.002915
      1.48048     -4.92543      9.80701        -0.008755      0.006317     -0.000609
      1.92516     -1.14646      7.52958        -0.007927     -0.004531     -0.000256
      1.94830     -0.51274      4.84992         0.003187      0.026799      0.005116
     -2.08916      1.05434     12.22937        -0.014340      0.024755      0.008152
     -5.85450     -1.32208      7.24286        -0.004059     -0.000919      0.003141
     -1.75403      5.96082      7.16707        -0.007835      0.011888      0.015074
      3.38395      1.20499      3.38328        -0.001348     -0.010792     -0.010519
      3.69130      0.90112      6.61399        -0.022034     -0.015022     -0.002273
      4.54747      3.39273      6.99107         0.001241     -0.012261     -0.006270
     -4.60535     -1.83758      8.14933        -0.004701      0.002245      0.004011
     -1.87348     -0.25017      8.20397         0.005453     -0.027551      0.001591
     -1.86978     -0.30704     11.36641         0.004447     -0.019442     -0.013912
     -0.66737      5.03429      6.38842         0.010230     -0.001917     -0.032789
     -0.61032      1.96473      6.47685         0.010214      0.001964     -0.007936
     -0.57112      1.96951      3.34680        -0.012080      0.014632     -0.024789
      0.73133     -1.93571      8.22461         0.013778      0.008238      0.015030
      0.75734     -1.94020     11.44027         0.006776     -0.013696     -0.016876
      0.88266     -4.99792      8.30681         0.017638      0.004309      0.003267
      2.08921      0.23844      3.39684        -0.007266     -0.009742      0.020619
      4.92794      1.87686      6.46753         0.017984      0.032427      0.008804
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26415136 eV

  ML energy  without entropy=     -319.26415136  ML energy(sigma->0) =     -319.26415136

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.13991733
    alpha smaller than MINROT, no rotation 


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      324  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.45562   -14.23455   -13.60247     1.16083    -1.00841    -0.27507
  in kB     -28.78589   -28.34566   -27.08699     2.31158    -2.00807    -0.54776
  external pressure =      -28.07 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283900.66 kB
  total pressure  = 283872.59 kB
  Total+kin. 34511.819  370220.586  446885.354  -49222.441  381767.725  -62905.757
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12110      0.23055      6.50542         0.009287      0.005569      0.008680
      0.33702     -4.16751      4.75374         0.009467      0.004119      0.002500
      1.22624     -2.36623      4.79869         0.011952      0.051029     -0.003410
      0.27427     -1.99951      5.18621         0.007228     -0.003729     -0.007837
      1.41232     -2.43015      3.72817         0.001889      0.003516      0.012997
      1.98441     -2.69252      5.50662        -0.007507      0.009271      0.009540
     -5.02651     -1.76060      9.71872         0.013979     -0.001912      0.004495
     -4.21217     -3.37732      7.78905         0.003758     -0.005495      0.010052
     -3.33672     -0.86687      7.87004        -0.012095     -0.007047      0.008091
     -1.76060      0.13149      9.79478         0.002125     -0.012469      0.004170
     -1.74635      1.34178      2.43134        -0.013511      0.001131     -0.006882
     -1.71856      1.12446      7.35216         0.007479      0.006109     -0.009464
     -1.04737      1.90030      4.89946        -0.000433     -0.005125     -0.004201
     -0.79254      3.52459      6.96971        -0.003969     -0.015066      0.012290
     -0.73985     -1.33947      7.78755        -0.009906      0.017804      0.011577
     -0.52897     -1.04775     11.90214         0.002796      0.004620     -0.010951
     -4.46265      1.93102      9.62298        -0.028625     -0.025153      0.005660
      0.72764     -3.49427      7.69476         0.003982     -0.002149      0.000978
      0.84298      5.57001      6.66495         0.008587      0.014335     -0.005858
      0.77226      1.10763      3.07941         0.015003     -0.014870      0.008851
      0.88558     -1.86392      9.83364        -0.013581     -0.000719     -0.021075
      0.87707      1.43107      6.69268         0.003109     -0.013605     -0.002384
      1.48055     -4.92528      9.80701        -0.009926      0.004602      0.005697
      1.92521     -1.14675      7.52924        -0.006383     -0.004282      0.002707
      1.94780     -0.51518      4.84979        -0.004869     -0.003632     -0.002849
     -2.08935      1.05439     12.22935        -0.009853      0.015241      0.004772
     -5.85443     -1.32236      7.24296        -0.004819      0.002180      0.000945
     -1.75389      5.96079      7.16670        -0.005189      0.009016      0.009455
      3.38404      1.20451      3.38406        -0.012046     -0.019213     -0.001794
      3.69152      0.90091      6.61363        -0.031445     -0.022333     -0.004929
      4.54733      3.39275      6.99098         0.000935     -0.014214     -0.006596
     -4.60526     -1.83766      8.14914         0.001125      0.000812      0.002894
     -1.87352     -0.25006      8.20384         0.010112     -0.024884      0.002840
     -1.86964     -0.30699     11.36610         0.001125     -0.016021     -0.010517
     -0.66709      5.03412      6.38810         0.006879     -0.003381     -0.035296
     -0.61025      1.96487      6.47665         0.012703      0.002059     -0.008940
     -0.57108      1.96965      3.34656        -0.015207      0.017549     -0.021465
      0.73139     -1.93589      8.22445         0.012065      0.008696      0.025451
      0.75754     -1.94012     11.44012         0.003117     -0.018493     -0.011830
      0.88281     -4.99807      8.30690         0.016416      0.013313      0.000637
      2.08923      0.23797      3.39611        -0.009825      0.001242      0.014877
      4.92781      1.87683      6.46759         0.034067      0.041580      0.006125
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26425314 eV

  ML energy  without entropy=     -319.26425314  ML energy(sigma->0) =     -319.26425314

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.05410164


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      325  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.49039   -14.28378   -13.59926     1.15404    -0.99814    -0.28589
  in kB     -28.85513   -28.44371   -27.08060     2.29806    -1.98762    -0.56930
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283900.66 kB
  total pressure  = 283872.53 kB
  Total+kin. 34511.750  370220.488  446885.360  -49222.454  381767.745  -62905.778
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12154      0.23021      6.50526        -0.000143      0.014685      0.009863
      0.33592     -4.16699      4.75515        -0.032363     -0.035582     -0.001513
      1.22565     -2.36630      4.79867         0.017495      0.044217     -0.000095
      0.27323     -1.99890      5.18451         0.008605     -0.002645     -0.007264
      1.41354     -2.43069      3.72834        -0.000162      0.001761      0.017057
      1.98292     -2.69238      5.50808        -0.013828      0.013052      0.003889
     -5.02623     -1.76110      9.71840         0.011666     -0.001034      0.014314
     -4.21175     -3.37731      7.78870         0.003813     -0.004384      0.008756
     -3.33686     -0.86643      7.87038        -0.013283     -0.009119      0.005269
     -1.76057      0.13205      9.79462         0.002065     -0.014492      0.004264
     -1.74631      1.34175      2.43150        -0.020855      0.002503     -0.012955
     -1.71826      1.12448      7.35185         0.004375      0.002453     -0.007970
     -1.04721      1.90063      4.89918        -0.000456     -0.004144      0.000422
     -0.79221      3.52467      6.96982        -0.005536     -0.017265      0.011666
     -0.73981     -1.33960      7.78782        -0.013657      0.020325      0.011285
     -0.52868     -1.04757     11.90180        -0.001442      0.007136     -0.009800
     -4.46408      1.93108      9.62520         0.014933      0.016466      0.007536
      0.72781     -3.49423      7.69464         0.003510     -0.010235      0.003134
      0.84309      5.56978      6.66472         0.017228      0.020399     -0.006524
      0.77203      1.10741      3.07931         0.029557     -0.023274      0.009446
      0.88581     -1.86380      9.83380        -0.012227     -0.000732     -0.039948
      0.87721      1.43106      6.69256         0.008923     -0.018707     -0.003676
      1.48065     -4.92508      9.80699        -0.010723      0.003400      0.011966
      1.92527     -1.14706      7.52884        -0.004620     -0.004076      0.004813
      1.94797     -0.51519      4.84985        -0.004612     -0.004579     -0.007710
     -2.08952      1.05452     12.22920        -0.004879      0.006483     -0.000344
     -5.85435     -1.32261      7.24308        -0.005447      0.005757     -0.001105
     -1.75381      5.96072      7.16652        -0.003426      0.005788      0.006197
      3.38427      1.20434      3.38413        -0.021986     -0.024291     -0.001768
      3.69182      0.90075      6.61361        -0.039995     -0.029138     -0.003514
      4.54722      3.39281      6.99090         0.001095     -0.015847     -0.006866
     -4.60518     -1.83775      8.14897         0.007055     -0.001056      0.002051
     -1.87354     -0.24996      8.20371         0.015350     -0.022350      0.003988
     -1.86950     -0.30697     11.36581        -0.002193     -0.012956     -0.006706
     -0.66688      5.03403      6.38789         0.002696     -0.003836     -0.036786
     -0.61009      1.96498      6.47643         0.016599      0.001454     -0.010313
     -0.57092      1.96974      3.34629        -0.016750      0.019791     -0.018363
      0.73152     -1.93599      8.22430         0.011087      0.009932      0.036150
      0.75777     -1.94004     11.43997        -0.000421     -0.023476     -0.006583
      0.88292     -4.99823      8.30698         0.014673      0.022363     -0.002007
      2.08928      0.23762      3.39602        -0.011832      0.014733      0.016035
      4.92765      1.87675      6.46769         0.050110      0.050523      0.003709
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26427323 eV

  ML energy  without entropy=     -319.26427323  ML energy(sigma->0) =     -319.26427323

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.07125605


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      326  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.52172   -14.31386   -13.61542     1.11655    -1.01707    -0.29097
  in kB     -28.91752   -28.50361   -27.11278     2.22343    -2.02532    -0.57942
  external pressure =      -28.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283900.66 kB
  total pressure  = 283872.48 kB
  Total+kin. 34511.688  370220.428  446885.328  -49222.529  381767.707  -62905.788
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12153      0.23018      6.50463        -0.000033      0.013917      0.001623
      0.33665     -4.16387      4.75567        -0.026766      0.001682      0.003924
      1.22250     -2.37429      4.79833        -0.026519     -0.052530     -0.000521
      0.27320     -1.99896      5.18443         0.008206     -0.001223     -0.007383
      1.41354     -2.43084      3.72805        -0.000900     -0.001574      0.013456
      1.98274     -2.69284      5.50808        -0.015071      0.007853      0.005372
     -5.02622     -1.76105      9.71844         0.011855     -0.000302      0.014594
     -4.21178     -3.37727      7.78869         0.003665     -0.003983      0.008540
     -3.33693     -0.86629      7.87046        -0.013861     -0.007778      0.006031
     -1.76065      0.13218      9.79463         0.001495     -0.013316      0.004313
     -1.74629      1.34180      2.43151        -0.020591      0.003041     -0.012882
     -1.71838      1.12461      7.35195         0.003014      0.003743     -0.006775
     -1.04722      1.90062      4.89917        -0.000591     -0.004253      0.000340
     -0.79230      3.52466      6.96984        -0.006519     -0.017418      0.011677
     -0.73984     -1.33962      7.78782        -0.013897      0.019768      0.011007
     -0.52867     -1.04756     11.90180        -0.001196      0.007247     -0.009797
     -4.46217      1.93273      9.62534         0.044313      0.039196      0.007438
      0.72787     -3.49418      7.69442         0.004139     -0.009791      0.000741
      0.84310      5.56977      6.66471         0.017442      0.020190     -0.006758
      0.77203      1.10758      3.07888         0.029547     -0.021494      0.004444
      0.88579     -1.86381      9.83380        -0.012382     -0.000862     -0.039897
      0.87719      1.43120      6.69292         0.008594     -0.017202      0.000431
      1.48069     -4.92503      9.80697        -0.010352      0.003982      0.011683
      1.92527     -1.14705      7.52881        -0.004593     -0.004522      0.003990
      1.94861     -0.51272      4.85006         0.004008      0.025049     -0.005661
     -2.08949      1.05461     12.22907        -0.004508      0.007502     -0.001816
     -5.85434     -1.32258      7.24310        -0.005344      0.006136     -0.000937
     -1.75389      5.96065      7.16675        -0.004131      0.005404      0.008211
      3.38441      1.20463      3.38345        -0.020260     -0.020131     -0.010649
      3.69191      0.90081      6.61395        -0.038984     -0.028434      0.000584
      4.54726      3.39285      6.99091         0.001534     -0.015464     -0.006775
     -4.60518     -1.83776      8.14900         0.006987     -0.001289      0.002374
     -1.87352     -0.24995      8.20371         0.015654     -0.022444      0.003939
     -1.86950     -0.30700     11.36584        -0.002147     -0.013428     -0.006362
     -0.66697      5.03411      6.38800         0.001708     -0.002929     -0.035481
     -0.60999      1.96495      6.47641         0.017737      0.001287     -0.010429
     -0.57080      1.96968      3.34627        -0.015286      0.019043     -0.018576
      0.73158     -1.93590      8.22430         0.011891      0.010944      0.036205
      0.75778     -1.94005     11.43998        -0.000195     -0.023541     -0.006432
      0.88287     -4.99824      8.30698         0.014106      0.022089     -0.002037
      2.08930      0.23777      3.39665        -0.011495      0.015798      0.024241
      4.92762      1.87672      6.46772         0.049730      0.050036      0.004010
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26434812 eV

  ML energy  without entropy=     -319.26434812  ML energy(sigma->0) =     -319.26434812

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.07065910
    curvature along the dimer direction:  -12.3950
    trial alpha (deg):    2.5080


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      327  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.49579   -14.29176   -13.62090     1.13957    -1.01542    -0.29323
  in kB     -28.86589   -28.45959   -27.12368     2.26927    -2.02203    -0.58392
  external pressure =      -28.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 285422.72 kB
  total pressure  = 285394.57 kB
  Total+kin. 35461.209  376865.823  443856.692  -31946.789  383444.026  -41805.834
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12154      0.23016      6.50461        -0.000316      0.014087      0.001974
      0.33651     -4.16393      4.75563         0.002476      0.030357      0.005678
      1.22230     -2.37419      4.79848        -0.014050     -0.057112     -0.008367
      0.27320     -1.99887      5.18447         0.002093      0.001072     -0.004711
      1.41351     -2.43090      3.72805        -0.002669     -0.000655      0.019525
      1.98278     -2.69282      5.50814        -0.018843      0.009068      0.003255
     -5.02622     -1.76104      9.71843         0.011861     -0.000297      0.014625
     -4.21177     -3.37727      7.78869         0.003584     -0.004036      0.008587
     -3.33692     -0.86630      7.87045        -0.013882     -0.007596      0.006100
     -1.76064      0.13216      9.79463         0.001344     -0.013243      0.004321
     -1.74629      1.34180      2.43151        -0.020670      0.003005     -0.012897
     -1.71837      1.12460      7.35195         0.002960      0.003884     -0.006707
     -1.04722      1.90062      4.89917        -0.000634     -0.004213      0.000498
     -0.79230      3.52466      6.96983        -0.006588     -0.017240      0.011840
     -0.73984     -1.33963      7.78781        -0.014017      0.019952      0.011072
     -0.52867     -1.04756     11.90180        -0.001154      0.007202     -0.009762
     -4.46194      1.93282      9.62527         0.014661      0.010399      0.006191
      0.72787     -3.49419      7.69443         0.004127     -0.009841      0.000754
      0.84310      5.56977      6.66471         0.017366      0.020112     -0.006741
      0.77203      1.10757      3.07890         0.029804     -0.021755      0.004595
      0.88579     -1.86381      9.83380        -0.012370     -0.000790     -0.039837
      0.87719      1.43119      6.69290         0.008660     -0.017372      0.000348
      1.48068     -4.92503      9.80697        -0.010327      0.003935      0.011838
      1.92527     -1.14707      7.52879        -0.004444     -0.004153      0.003921
      1.94863     -0.51276      4.85004         0.003695      0.024881     -0.004459
     -2.08949      1.05461     12.22908        -0.004458      0.007368     -0.002003
     -5.85434     -1.32258      7.24310        -0.005301      0.006169     -0.000921
     -1.75388      5.96067      7.16672        -0.004303      0.005402      0.008527
      3.38441      1.20465      3.38343        -0.021076     -0.020882     -0.010467
      3.69191      0.90081      6.61394        -0.038889     -0.028450      0.000534
      4.54726      3.39285      6.99091         0.001553     -0.015505     -0.006801
     -4.60518     -1.83776      8.14900         0.007036     -0.001471      0.002341
     -1.87352     -0.24995      8.20371         0.015842     -0.022552      0.003854
     -1.86950     -0.30700     11.36584        -0.002127     -0.013354     -0.006339
     -0.66696      5.03411      6.38800         0.001945     -0.002782     -0.035750
     -0.60999      1.96496      6.47641         0.017956      0.000737     -0.010694
     -0.57080      1.96968      3.34627        -0.015094      0.019060     -0.018636
      0.73158     -1.93591      8.22430         0.011851      0.010686      0.036254
      0.75778     -1.94005     11.43998        -0.000232     -0.023561     -0.006505
      0.88287     -4.99825      8.30698         0.014146      0.022271     -0.001980
      2.08931      0.23774      3.39667        -0.011250      0.017109      0.022939
      4.92762      1.87672      6.46772         0.049735      0.050103      0.004006
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26435289 eV

  ML energy  without entropy=     -319.26435289  ML energy(sigma->0) =     -319.26435289

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.07071063
    alpha smaller than MINROT, no rotation 


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      328  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.50753   -14.30026   -13.55568     1.14807    -0.99674    -0.27489
  in kB     -28.88926   -28.47651   -26.99381     2.28618    -1.98483    -0.54739
  external pressure =      -28.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283900.66 kB
  total pressure  = 283872.54 kB
  Total+kin. 34511.716  370220.455  446885.447  -49222.466  381767.748  -62905.756
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12196      0.22999      6.50512        -0.011022      0.015848      0.009124
      0.33470     -4.16651      4.75652        -0.027884     -0.029777     -0.003765
      1.22496     -2.36669      4.79862         0.020778      0.035817      0.005061
      0.27231     -1.99835      5.18285         0.007622     -0.000641     -0.006000
      1.41470     -2.43120      3.72860        -0.001293     -0.000520      0.016332
      1.98139     -2.69218      5.50949        -0.017980      0.015236     -0.000108
     -5.02588     -1.76158      9.71822         0.007546     -0.000777      0.010674
     -4.21133     -3.37732      7.78843         0.003459     -0.000553      0.005708
     -3.33711     -0.86607      7.87075        -0.008771     -0.008215      0.002924
     -1.76054      0.13247      9.79451         0.001969     -0.015608      0.001537
     -1.74643      1.34175      2.43156        -0.017140      0.003088     -0.012140
     -1.71795      1.12452      7.35149         0.001433     -0.005626     -0.004121
     -1.04706      1.90090      4.89891         0.000193     -0.002577     -0.001764
     -0.79194      3.52461      6.97002        -0.004897     -0.010933      0.007600
     -0.73989     -1.33957      7.78816        -0.005637      0.012720      0.010004
     -0.52842     -1.04734     11.90141         0.000991      0.004213     -0.009324
     -4.46516      1.93140      9.62738         0.014108      0.015070      0.007661
      0.72801     -3.49425      7.69453         0.001896     -0.007780      0.005586
      0.84332      5.56973      6.66445         0.014457      0.018121     -0.007703
      0.77205      1.10705      3.07925         0.018745     -0.015496      0.008481
      0.88592     -1.86369      9.83364        -0.009808     -0.001830     -0.031653
      0.87742      1.43092      6.69244         0.010079     -0.019444     -0.004677
      1.48067     -4.92486      9.80706        -0.008936      0.003979      0.013712
      1.92529     -1.14738      7.52850        -0.003051     -0.002922      0.006134
      1.94815     -0.51502      4.84986        -0.005685     -0.007943     -0.006182
     -2.08971      1.05471     12.22905         0.001311     -0.004552     -0.006689
     -5.85432     -1.32281      7.24319        -0.006192      0.005276     -0.003045
     -1.75378      5.96069      7.16642         0.002942     -0.001650     -0.000378
      3.38433      1.20401      3.38413        -0.014182     -0.018194     -0.001094
      3.69181      0.90038      6.61359        -0.014050     -0.011339     -0.003765
      4.54713      3.39275      6.99077         0.000352     -0.008273     -0.004735
     -4.60504     -1.83784      8.14883         0.008692     -0.000992      0.001216
     -1.87344     -0.25002      8.20362         0.011783     -0.007898      0.003348
     -1.86938     -0.30705     11.36550        -0.003633     -0.001062     -0.000456
     -0.66667      5.03393      6.38742        -0.001468     -0.002432     -0.016711
     -0.60980      1.96510      6.47613         0.017599     -0.002592     -0.007666
     -0.57089      1.96996      3.34589        -0.007245      0.008450     -0.010119
      0.73173     -1.93600      8.22442         0.004514      0.008062      0.024836
      0.75798     -1.94015     11.43979        -0.005424     -0.018419     -0.004704
      0.88313     -4.99822      8.30704         0.002073      0.018827     -0.004186
      2.08924      0.23741      3.39612        -0.006351      0.015794      0.012803
      4.92787      1.87706      6.46781         0.028104      0.027544     -0.001756
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26440444 eV

  ML energy  without entropy=     -319.26440444  ML energy(sigma->0) =     -319.26440444

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.04171557


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      329  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.53966   -14.33091   -13.47472     1.13693    -0.99409    -0.25439
  in kB     -28.95323   -28.53754   -26.83259     2.26401    -1.97956    -0.50658
  external pressure =      -28.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283900.66 kB
  total pressure  = 283872.55 kB
  Total+kin. 34511.652  370220.394  446885.608  -49222.488  381767.753  -62905.716
  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)
 -----------------------------------------------------------------------------------
      2.12273      0.22958      6.50488        -0.031375      0.017981      0.007747
      0.33241     -4.16562      4.75907        -0.019641     -0.019096     -0.008017
      1.22369     -2.36742      4.79852         0.026823      0.020188      0.014757
      0.27059     -1.99733      5.17973         0.006041      0.003014     -0.003766
      1.41687     -2.43216      3.72910        -0.003465     -0.004787      0.015250
      1.97853     -2.69180      5.51212        -0.025866      0.019384     -0.007770
     -5.02521     -1.76246      9.71788        -0.000163     -0.000320      0.003814
     -4.21054     -3.37736      7.78794         0.002801      0.006614      0.000019
     -3.33757     -0.86541      7.87145        -0.000347     -0.006537     -0.001450
     -1.76049      0.13326      9.79430         0.001797     -0.017699     -0.003551
     -1.74665      1.34174      2.43166        -0.010195      0.004177     -0.010607
     -1.71737      1.12461      7.35084        -0.004064     -0.020689      0.003054
     -1.04678      1.90142      4.89840         0.001407      0.000346     -0.005843
     -0.79144      3.52450      6.97040        -0.003705      0.000878     -0.000002
     -0.74003     -1.33951      7.78880         0.009355     -0.001491      0.007594
     -0.52794     -1.04691     11.90067         0.005535     -0.001247     -0.008436
     -4.46717      1.93200      9.63144         0.012701      0.012604      0.007913
      0.72836     -3.49431      7.69432        -0.001117     -0.003202      0.010175
      0.84375      5.56962      6.66395         0.009284      0.013868     -0.009907
      0.77207      1.10637      3.07914        -0.001427     -0.000972      0.006673
      0.88614     -1.86349      9.83335        -0.005289     -0.003876     -0.016126
      0.87780      1.43066      6.69223         0.012220     -0.020808     -0.006547
      1.48071     -4.92445      9.80719        -0.005607      0.005056      0.016980
      1.92532     -1.14798      7.52786        -0.000128     -0.000772      0.008603
      1.94848     -0.51472      4.84989        -0.007688     -0.014227     -0.003316
     -2.09006      1.05506     12.22877         0.012868     -0.025109     -0.018515
     -5.85425     -1.32317      7.24339        -0.007587      0.004375     -0.006667
     -1.75370      5.96063      7.16623         0.014802     -0.015500     -0.012637
      3.38444      1.20341      3.38414         0.000354     -0.006823      0.000166
      3.69180      0.89970      6.61356         0.034280      0.021819     -0.004199
      4.54695      3.39263      6.99053        -0.001052      0.005910     -0.000749
     -4.60479     -1.83802      8.14857         0.011766     -0.000864     -0.000351
     -1.87325     -0.25015      8.20345         0.005082      0.019084      0.002174
     -1.86915     -0.30721     11.36490        -0.006315      0.021099      0.011171
     -0.66628      5.03372      6.38654        -0.009197      0.000165      0.020814
     -0.60926      1.96532      6.47559         0.019464     -0.010139     -0.002723
     -0.57082      1.97038      3.34516         0.010475     -0.012737      0.005274
      0.73212     -1.93602      8.22467        -0.007741      0.004568      0.003687
      0.75837     -1.94035     11.43944        -0.014765     -0.008975     -0.001189
      0.88352     -4.99819      8.30716        -0.021411      0.012239     -0.008244
      2.08916      0.23701      3.39629         0.003877      0.017776      0.006738
      4.92829      1.87765      6.46803        -0.012788     -0.015275     -0.011993
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26445406 eV

  ML energy  without entropy=     -319.26445406  ML energy(sigma->0) =     -319.26445406

      MLFF:  cpu time      0.0099: real time      0.0161
     LOOP+:  cpu time      0.0099: real time      0.0161

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.04085143


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      330  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.57203   -14.36118   -13.49107     1.09898    -1.01260    -0.25909
  in kB     -29.01770   -28.59783   -26.86516     2.18844    -2.01641    -0.51593
  external pressure =      -28.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283900.66 kB
  total pressure  = 283872.50 kB
  Total+kin. 34511.587  370220.334  446885.576  -49222.564  381767.716  -62905.725
  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)
 -----------------------------------------------------------------------------------
      2.12273      0.22956      6.50425        -0.031204      0.017266     -0.000364
      0.33314     -4.16250      4.75959        -0.013749      0.018439     -0.002808
      1.22053     -2.37541      4.79818        -0.017795     -0.076508      0.014522
      0.27056     -1.99739      5.17964         0.006108      0.004367     -0.004012
      1.41686     -2.43231      3.72881        -0.004319     -0.008289      0.011998
      1.97836     -2.69227      5.51212        -0.027249      0.014149     -0.006367
     -5.02520     -1.76241      9.71791         0.000030      0.000423      0.004109
     -4.21056     -3.37732      7.78793         0.002658      0.007012     -0.000201
     -3.33763     -0.86526      7.87152        -0.000926     -0.005210     -0.000690
     -1.76057      0.13339      9.79431         0.001240     -0.016549     -0.003495
     -1.74663      1.34178      2.43167        -0.009925      0.004717     -0.010533
     -1.71749      1.12473      7.35094        -0.005416     -0.019412      0.004233
     -1.04679      1.90141      4.89840         0.001278      0.000235     -0.005924
     -0.79154      3.52449      6.97041        -0.004673      0.000725     -0.000002
     -0.74005     -1.33953      7.78881         0.009118     -0.002056      0.007304
     -0.52793     -1.04690     11.90066         0.005779     -0.001134     -0.008433
     -4.46526      1.93366      9.63158         0.042108      0.035406      0.007739
      0.72842     -3.49427      7.69410        -0.000496     -0.002768      0.007806
      0.84376      5.56960      6.66394         0.009500      0.013669     -0.010145
      0.77206      1.10653      3.07872        -0.001397      0.000774      0.001701
      0.88612     -1.86350      9.83335        -0.005446     -0.004005     -0.016076
      0.87777      1.43079      6.69259         0.011887     -0.019307     -0.002466
      1.48074     -4.92440      9.80717        -0.005240      0.005638      0.016689
      1.92532     -1.14797      7.52782        -0.000095     -0.001234      0.007735
      1.94912     -0.51225      4.85010         0.000938      0.015291     -0.001181
     -2.09004      1.05515     12.22864         0.013237     -0.024085     -0.019964
     -5.85425     -1.32314      7.24340        -0.007484      0.004756     -0.006498
     -1.75379      5.96056      7.16646         0.014108     -0.015869     -0.010603
      3.38459      1.20371      3.38345         0.002095     -0.002665     -0.008709
      3.69189      0.89976      6.61389         0.035279      0.022525     -0.000115
      4.54699      3.39267      6.99054        -0.000612      0.006287     -0.000660
     -4.60480     -1.83803      8.14860         0.011699     -0.001095     -0.000028
     -1.87323     -0.25014      8.20345         0.005378      0.018987      0.002128
     -1.86916     -0.30724     11.36493        -0.006259      0.020623      0.011507
     -0.66636      5.03380      6.38665        -0.010196      0.001050      0.022117
     -0.60915      1.96529      6.47557         0.020578     -0.010291     -0.002819
     -0.57070      1.97033      3.34513         0.011927     -0.013476      0.005052
      0.73219     -1.93593      8.22467        -0.006945      0.005577      0.003725
      0.75839     -1.94035     11.43945        -0.014537     -0.009041     -0.001036
      0.88347     -4.99821      8.30717        -0.021989      0.011951     -0.008284
      2.08918      0.23716      3.39692         0.004202      0.018909      0.014724
      4.92826      1.87761      6.46806        -0.013194     -0.015781     -0.011674
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26473350 eV

  ML energy  without entropy=     -319.26473350  ML energy(sigma->0) =     -319.26473350

      MLFF:  cpu time      0.0105: real time      0.0129
     LOOP+:  cpu time      0.0105: real time      0.0129

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.07988156
    curvature along the dimer direction:  -12.4148
    trial alpha (deg):    2.5756


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      331  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.54568   -14.33956   -13.49678     1.12079    -1.01068    -0.26185
  in kB     -28.96523   -28.55477   -26.87652     2.23186    -2.01259    -0.52143
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 285294.07 kB
  total pressure  = 285265.94 kB
  Total+kin. 34948.613  376814.528  444034.680  -30653.259  383952.434  -40263.284
  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)
 -----------------------------------------------------------------------------------
      2.12274      0.22954      6.50424        -0.031588      0.017361     -0.000168
      0.33301     -4.16255      4.75954         0.014265      0.046073     -0.001107
      1.22032     -2.37530      4.79834        -0.003652     -0.081689      0.006274
      0.27058     -1.99731      5.17968        -0.001283      0.007155     -0.000866
      1.41683     -2.43237      3.72882        -0.006166     -0.007286      0.017976
      1.97839     -2.69225      5.51218        -0.031189      0.015429     -0.008551
     -5.02520     -1.76240      9.71791         0.000032      0.000423      0.004112
     -4.21055     -3.37732      7.78792         0.002581      0.006961     -0.000152
     -3.33763     -0.86528      7.87152        -0.000933     -0.005015     -0.000621
     -1.76055      0.13338      9.79430         0.001090     -0.016458     -0.003518
     -1.74663      1.34178      2.43167        -0.010017      0.004671     -0.010558
     -1.71748      1.12472      7.35094        -0.005498     -0.019273      0.004332
     -1.04679      1.90141      4.89840         0.001234      0.000281     -0.005772
     -0.79153      3.52448      6.97040        -0.004767      0.000905      0.000191
     -0.74005     -1.33954      7.78879         0.008975     -0.001857      0.007374
     -0.52792     -1.04690     11.90067         0.005837     -0.001186     -0.008396
     -4.46503      1.93375      9.63150         0.013587      0.007629      0.006598
      0.72842     -3.49427      7.69411        -0.000513     -0.002807      0.007811
      0.84376      5.56960      6.66394         0.009394      0.013580     -0.010131
      0.77207      1.10652      3.07873        -0.001331      0.000654      0.001799
      0.88612     -1.86350      9.83335        -0.005434     -0.003931     -0.016033
      0.87777      1.43078      6.69257         0.011918     -0.019445     -0.002528
      1.48074     -4.92440      9.80717        -0.005230      0.005584      0.016878
      1.92532     -1.14799      7.52781         0.000029     -0.000902      0.007739
      1.94915     -0.51230      4.85008         0.000632      0.015324     -0.000255
     -2.09003      1.05515     12.22864         0.013308     -0.024251     -0.020194
     -5.85425     -1.32314      7.24340        -0.007438      0.004785     -0.006477
     -1.75377      5.96058      7.16642         0.013964     -0.015971     -0.010414
      3.38459      1.20373      3.38344         0.001267     -0.003408     -0.008548
      3.69188      0.89976      6.61389         0.035437      0.022532     -0.000136
      4.54699      3.39266      6.99054        -0.000596      0.006246     -0.000681
     -4.60480     -1.83804      8.14860         0.011730     -0.001285     -0.000055
     -1.87323     -0.25015      8.20344         0.005584      0.018860      0.002032
     -1.86915     -0.30725     11.36493        -0.006257      0.020705      0.011572
     -0.66636      5.03380      6.38664        -0.009924      0.001244      0.021859
     -0.60916      1.96530      6.47557         0.020871     -0.010884     -0.003137
     -0.57070      1.97033      3.34514         0.012166     -0.013487      0.005020
      0.73219     -1.93594      8.22467        -0.006949      0.005331      0.003795
      0.75839     -1.94035     11.43945        -0.014579     -0.009062     -0.001116
      0.88347     -4.99821      8.30717        -0.021929      0.012148     -0.008186
      2.08919      0.23713      3.39693         0.004505      0.019993      0.013969
      4.92826      1.87761      6.46806        -0.013134     -0.015677     -0.011731
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26473390 eV

  ML energy  without entropy=     -319.26473390  ML energy(sigma->0) =     -319.26473390

      MLFF:  cpu time      0.0115: real time      0.0122
     LOOP+:  cpu time      0.0115: real time      0.0122

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.08201113
    dimer rotated by (deg.):    0.6043
    curvature along the dimer direction:  -12.4267


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      332  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.50894   -14.27802   -13.43965     1.14966    -1.00914    -0.25871
  in kB     -28.89206   -28.43223   -26.76276     2.28934    -2.00953    -0.51518
  external pressure =      -28.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.44 kB
  Total+kin. 34392.993  371859.076  446313.237  -44942.191  382386.029  -57654.098
  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)
 -----------------------------------------------------------------------------------
      2.12281      0.22956      6.50478        -0.020936      0.011674      0.007228
      0.33108     -4.16514      4.76034         0.023461      0.023646     -0.008184
      1.22308     -2.36814      4.79860         0.011973      0.016349      0.008622
      0.26976     -1.99677      5.17808         0.007036      0.004036     -0.002938
      1.41795     -2.43271      3.72949        -0.003422     -0.007342      0.013636
      1.97678     -2.69144      5.51340        -0.017446      0.015513     -0.000456
     -5.02487     -1.76292      9.71775        -0.002825     -0.000705      0.001522
     -4.21010     -3.37731      7.78768         0.003233      0.002210     -0.002139
     -3.33782     -0.86512      7.87179         0.010262     -0.001521     -0.003804
     -1.76044      0.13350      9.79415         0.002003     -0.016185     -0.003962
     -1.74687      1.34178      2.43160         0.001405      0.005677     -0.003999
     -1.71712      1.12444      7.35054         0.000215     -0.015819     -0.002274
     -1.04663      1.90169      4.89808         0.003520      0.000590     -0.001557
     -0.79123      3.52445      6.97059        -0.001117     -0.002075     -0.003327
     -0.74001     -1.33949      7.78921         0.010963     -0.004902      0.004722
     -0.52763     -1.04670     11.90020         0.002437     -0.000770     -0.007851
     -4.46794      1.93256      9.63363        -0.025219     -0.024285      0.006597
      0.72854     -3.49437      7.69430        -0.003344      0.001656      0.009602
      0.84407      5.56971      6.66359        -0.000683      0.007231     -0.009891
      0.77206      1.10602      3.07913        -0.007686      0.004340      0.004449
      0.88619     -1.86343      9.83303        -0.002768     -0.005265      0.001551
      0.87811      1.43032      6.69208         0.005993     -0.013822     -0.006172
      1.48067     -4.92418      9.80743        -0.005400      0.005024      0.000711
      1.92533     -1.14830      7.52761         0.002392      0.003622      0.006583
      1.94862     -0.51454      4.84989        -0.007353     -0.013702     -0.000693
     -2.09011      1.05499     12.22842         0.007725     -0.014137     -0.007785
     -5.85430     -1.32331      7.24342        -0.004991      0.001837     -0.006553
     -1.75352      5.96043      7.16601         0.011855     -0.007022     -0.004131
      3.38452      1.20305      3.38409         0.008465      0.000955      0.000002
      3.69214      0.89957      6.61352         0.026725      0.019090     -0.003427
      4.54686      3.39264      6.99039        -0.002219      0.006719      0.000928
     -4.60454     -1.83812      8.14844         0.004253      0.001024     -0.000666
     -1.87310     -0.25002      8.20338        -0.001540      0.017825      0.003915
     -1.86910     -0.30708     11.36471        -0.000322      0.017553      0.007921
     -0.66618      5.03363      6.38630        -0.002136      0.001158      0.027959
     -0.60877      1.96533      6.47528         0.010562     -0.010407      0.001218
     -0.57067      1.97047      3.34483         0.009167     -0.016267      0.004651
      0.73225     -1.93598      8.22483        -0.011267      0.001847     -0.009491
      0.75842     -1.94054     11.43925        -0.013479     -0.001280     -0.002659
      0.88349     -4.99806      8.30714        -0.017293      0.001156     -0.005385
      2.08916      0.23700      3.39649         0.007050      0.004175     -0.002910
      4.92837      1.87779      6.46803        -0.019245     -0.019404     -0.011559
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26452290 eV

  ML energy  without entropy=     -319.26452290  ML energy(sigma->0) =     -319.26452290

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.03562664


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      333  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.48842   -14.24244   -13.41609     1.15824    -1.01930    -0.26163
  in kB     -28.85121   -28.36138   -26.71583     2.30644    -2.02976    -0.52100
  external pressure =      -27.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.49 kB
  Total+kin. 34393.034  371859.146  446313.284  -44942.174  382386.009  -57654.104
  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)
 -----------------------------------------------------------------------------------
      2.12287      0.22954      6.50472        -0.013929      0.007437      0.006879
      0.33018     -4.16481      4.76120         0.052393      0.052343     -0.008350
      1.22267     -2.36862      4.79866         0.001989      0.013780      0.004513
      0.26921     -1.99640      5.17697         0.007774      0.004697     -0.002414
      1.41867     -2.43308      3.72976        -0.003404     -0.009061      0.012605
      1.97561     -2.69120      5.51426        -0.011845      0.012946      0.004429
     -5.02464     -1.76323      9.71766        -0.004611     -0.000965     -0.000018
     -4.20981     -3.37727      7.78751         0.003524     -0.000744     -0.003586
     -3.33798     -0.86493      7.87203         0.017376      0.001843     -0.005384
     -1.76042      0.13366      9.79405         0.002143     -0.015171     -0.004239
     -1.74702      1.34180      2.43157         0.009190      0.006681      0.000436
     -1.71696      1.12434      7.35033         0.003084     -0.012556     -0.005845
     -1.04652      1.90187      4.89787         0.004939      0.000752      0.001318
     -0.79109      3.52441      6.97072         0.000619     -0.004056     -0.005559
     -0.73999     -1.33948      7.78948         0.012043     -0.007190      0.002795
     -0.52743     -1.04656     11.89988         0.000360     -0.000450     -0.007460
     -4.46846      1.93293      9.63510        -0.050663     -0.049058      0.005762
      0.72866     -3.49440      7.69429        -0.004837      0.004916      0.009218
      0.84428      5.56976      6.66335        -0.007361      0.002789     -0.009889
      0.77206      1.10578      3.07912        -0.011886      0.007904      0.002956
      0.88623     -1.86338      9.83282        -0.001074     -0.006197      0.013431
      0.87833      1.43009      6.69197         0.001808     -0.009129     -0.005919
      1.48065     -4.92400      9.80759        -0.005257      0.005003     -0.010201
      1.92534     -1.14851      7.52745         0.004081      0.006568      0.005229
      1.94871     -0.51441      4.84988        -0.007131     -0.013356      0.001071
     -2.09014      1.05494     12.22819         0.004279     -0.006777     -0.000590
     -5.85433     -1.32340      7.24345        -0.003250      0.000135     -0.006477
     -1.75340      5.96030      7.16587         0.009879     -0.001347      0.001561
      3.38457      1.20281      3.38406         0.013905      0.006172     -0.000110
      3.69238      0.89949      6.61349         0.021659      0.017260     -0.002911
      4.54679      3.39264      6.99031        -0.003004      0.007261      0.002054
     -4.60438     -1.83819      8.14835        -0.000787      0.002288     -0.000875
     -1.87300     -0.24993      8.20334        -0.005981      0.016984      0.005084
     -1.86907     -0.30699     11.36458         0.003697      0.015164      0.005746
     -0.66611      5.03356      6.38615         0.002595      0.001822      0.032751
     -0.60844      1.96533      6.47507         0.004591     -0.010583      0.003859
     -0.57057      1.97052      3.34461         0.008290     -0.018635      0.004233
      0.73234     -1.93595      8.22494        -0.013640      0.000024     -0.018352
      0.75846     -1.94068     11.43912        -0.012618      0.003885     -0.003642
      0.88348     -4.99796      8.30713        -0.014538     -0.006278     -0.003469
      2.08916      0.23699      3.39663         0.009178     -0.004930     -0.009376
      4.92843      1.87788      6.46803        -0.023580     -0.022172     -0.011264
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26452209 eV

  ML energy  without entropy=     -319.26452209  ML energy(sigma->0) =     -319.26452209

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.07452914


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      334  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.51544   -14.26782   -13.43395     1.12532    -1.03707    -0.26679
  in kB     -28.90501   -28.41191   -26.75141     2.24087    -2.06515    -0.53126
  external pressure =      -28.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.44 kB
  Total+kin. 34392.980  371859.096  446313.249  -44942.240  382385.974  -57654.115
  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)
 -----------------------------------------------------------------------------------
      2.12286      0.22951      6.50410        -0.013862      0.006794     -0.001112
      0.33088     -4.16171      4.76171         0.065019      0.096721     -0.002802
      1.21947     -2.37659      4.79835        -0.039754     -0.084285      0.002489
      0.26918     -1.99644      5.17689         0.006471      0.006598     -0.002051
      1.41865     -2.43325      3.72947        -0.004782     -0.012403      0.011042
      1.97544     -2.69166      5.51427        -0.014263      0.008191      0.005194
     -5.02463     -1.76317      9.71769        -0.004415     -0.000213      0.000285
     -4.20983     -3.37723      7.78750         0.003368     -0.000360     -0.003798
     -3.33804     -0.86479      7.87210         0.016790      0.003206     -0.004609
     -1.76049      0.13378      9.79406         0.001563     -0.014018     -0.004187
     -1.74700      1.34185      2.43158         0.009443      0.007212      0.000503
     -1.71707      1.12446      7.35044         0.001713     -0.011261     -0.004647
     -1.04653      1.90186      4.89786         0.004803      0.000650      0.001270
     -0.79119      3.52440      6.97073        -0.000362     -0.004165     -0.005521
     -0.74002     -1.33951      7.78949         0.011774     -0.007712      0.002517
     -0.52741     -1.04655     11.89988         0.000615     -0.000348     -0.007450
     -4.46650      1.93461      9.63521        -0.027853     -0.032854      0.005243
      0.72872     -3.49436      7.69407        -0.004222      0.005324      0.006873
      0.84429      5.56975      6.66334        -0.007167      0.002577     -0.010126
      0.77206      1.10594      3.07869        -0.011803      0.009592     -0.001977
      0.88622     -1.86340      9.83282        -0.001229     -0.006309      0.013491
      0.87830      1.43022      6.69233         0.001507     -0.007684     -0.001859
      1.48068     -4.92395      9.80757        -0.004894      0.005570     -0.010443
      1.92534     -1.14851      7.52741         0.004146      0.006167      0.004338
      1.94936     -0.51196      4.85009         0.001387      0.016062      0.003493
     -2.09012      1.05503     12.22806         0.004668     -0.005800     -0.002089
     -5.85432     -1.32338      7.24346        -0.003137      0.000524     -0.006303
     -1.75348      5.96024      7.16609         0.009163     -0.001762      0.003617
      3.38471      1.20311      3.38338         0.015431      0.010130     -0.008948
      3.69247      0.89955      6.61382         0.022689      0.017960      0.001147
      4.54683      3.39267      6.99032        -0.002562      0.007624      0.002137
     -4.60438     -1.83820      8.14838        -0.000843      0.002017     -0.000557
     -1.87298     -0.24992      8.20333        -0.005636      0.016853      0.005013
     -1.86907     -0.30702     11.36461         0.003763      0.014703      0.006101
     -0.66619      5.03364      6.38625         0.001660      0.002734      0.033987
     -0.60834      1.96530      6.47505         0.005771     -0.010877      0.003689
     -0.57045      1.97047      3.34459         0.009782     -0.019368      0.004004
      0.73241     -1.93586      8.22494        -0.012852      0.000974     -0.018309
      0.75848     -1.94068     11.43913        -0.012401      0.003815     -0.003508
      0.88343     -4.99798      8.30713        -0.015101     -0.006507     -0.003486
      2.08919      0.23714      3.39726         0.009571     -0.003427     -0.001689
      4.92840      1.87785      6.46806        -0.023961     -0.022646     -0.010963
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26498594 eV

  ML energy  without entropy=     -319.26498594  ML energy(sigma->0) =     -319.26498594

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.11657772
    curvature along the dimer direction:  -12.4572
    trial alpha (deg):    2.3729


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      335  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.54564   -14.29327   -13.43441     1.09676    -1.03789    -0.26837
  in kB     -28.96514   -28.46260   -26.75233     2.18402    -2.06679    -0.53441
  external pressure =      -28.06 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283544.80 kB
  total pressure  = 283516.74 kB
  Total+kin. 32371.021  376069.419  442109.773  -39368.505  383673.116  -51413.548
  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)
 -----------------------------------------------------------------------------------
      2.12287      0.22950      6.50409        -0.013998      0.006717     -0.001298
      0.33104     -4.16148      4.76167         0.027973      0.060916     -0.003345
      1.21940     -2.37654      4.79842        -0.038330     -0.085597      0.001736
      0.26914     -1.99634      5.17694         0.005912      0.006626     -0.001808
      1.41861     -2.43330      3.72955        -0.004836     -0.011694      0.010902
      1.97543     -2.69162      5.51429        -0.014854      0.008479      0.005191
     -5.02463     -1.76317      9.71768        -0.004407     -0.000382      0.000199
     -4.20982     -3.37724      7.78749         0.003347     -0.000435     -0.003773
     -3.33804     -0.86481      7.87210         0.016914      0.003271     -0.004638
     -1.76048      0.13377      9.79406         0.001675     -0.013980     -0.004185
     -1.74700      1.34185      2.43158         0.009486      0.007206      0.000523
     -1.71707      1.12445      7.35043         0.001706     -0.011098     -0.004602
     -1.04653      1.90186      4.89787         0.004747      0.000687      0.001315
     -0.79118      3.52440      6.97073        -0.000568     -0.004269     -0.005262
     -0.74001     -1.33952      7.78947         0.011780     -0.007717      0.002478
     -0.52741     -1.04655     11.89988         0.000614     -0.000324     -0.007430
     -4.46656      1.93442      9.63513         0.008809      0.002766      0.006349
      0.72871     -3.49437      7.69408        -0.004151      0.005385      0.006623
      0.84429      5.56975      6.66333        -0.007070      0.002579     -0.010103
      0.77206      1.10593      3.07871        -0.012105      0.009761     -0.001961
      0.88622     -1.86340      9.83282        -0.001236     -0.006274      0.013429
      0.87830      1.43021      6.69231         0.001392     -0.007638     -0.001830
      1.48068     -4.92396      9.80757        -0.004888      0.005536     -0.010534
      1.92534     -1.14853      7.52739         0.004066      0.006143      0.004494
      1.94937     -0.51201      4.85008         0.001585      0.017035      0.003321
     -2.09011      1.05503     12.22806         0.004677     -0.005690     -0.002125
     -5.85432     -1.32337      7.24346        -0.003160      0.000450     -0.006340
     -1.75347      5.96025      7.16606         0.008984     -0.001866      0.003848
      3.38470      1.20312      3.38337         0.015655      0.010168     -0.008840
      3.69247      0.89955      6.61382         0.022835      0.018021      0.001158
      4.54683      3.39267      6.99031        -0.002549      0.007642      0.002129
     -4.60438     -1.83821      8.14837        -0.000852      0.002036     -0.000546
     -1.87298     -0.24993      8.20333        -0.005747      0.016775      0.005025
     -1.86907     -0.30703     11.36461         0.003690      0.014544      0.006064
     -0.66619      5.03364      6.38625         0.001789      0.002936      0.033784
     -0.60834      1.96531      6.47505         0.006071     -0.011163      0.003417
     -0.57045      1.97047      3.34459         0.009898     -0.019414      0.003963
      0.73240     -1.93587      8.22494        -0.012726      0.001118     -0.018188
      0.75848     -1.94068     11.43913        -0.012356      0.003796     -0.003487
      0.88343     -4.99798      8.30713        -0.015311     -0.006724     -0.003382
      2.08919      0.23713      3.39726         0.009558     -0.003681     -0.001368
      4.92840      1.87785      6.46805        -0.024018     -0.022644     -0.010900
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26501419 eV

  ML energy  without entropy=     -319.26501419  ML energy(sigma->0) =     -319.26501419

      MLFF:  cpu time      0.0098: real time      0.0170
     LOOP+:  cpu time      0.0098: real time      0.0170

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.09380306
    alpha smaller than MINROT, no rotation 


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      336  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.49137   -14.22703   -13.38882     1.12550    -1.03149    -0.27495
  in kB     -28.85709   -28.33069   -26.66155     2.24124    -2.05403    -0.54753
  external pressure =      -27.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.51 kB
  Total+kin. 34393.028  371859.177  446313.339  -44942.239  382385.985  -57654.131
  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)
 -----------------------------------------------------------------------------------
      2.12287      0.22955      6.50466         0.000953      0.000242      0.005661
      0.32915     -4.16401      4.76242         0.032658      0.034790     -0.009816
      1.22203     -2.36940      4.79875        -0.013116      0.008066     -0.002208
      0.26843     -1.99583      5.17532         0.007133      0.006177     -0.001112
      1.41972     -2.43368      3.73021        -0.002930     -0.011160      0.009905
      1.97381     -2.69079      5.51554        -0.002379      0.008796      0.012723
     -5.02433     -1.76368      9.71752        -0.006183     -0.001308      0.001813
     -4.20936     -3.37722      7.78723         0.003816     -0.005940     -0.004916
     -3.33814     -0.86463      7.87234         0.024548      0.005256     -0.007804
     -1.76036      0.13381      9.79389         0.002720     -0.012396     -0.002678
     -1.74719      1.34188      2.43152         0.017133      0.007792      0.004547
     -1.71670      1.12411      7.35001         0.007808     -0.005236     -0.011919
     -1.04634      1.90213      4.89756         0.007108      0.000453      0.007090
     -0.79088      3.52434      6.97088         0.003004     -0.008535     -0.007383
     -0.73991     -1.33951      7.78990         0.008130     -0.006485     -0.000449
     -0.52712     -1.04636     11.89938        -0.004990      0.001767     -0.005949
     -4.46945      1.93325      9.63729        -0.025961     -0.025514      0.006368
      0.72881     -3.49444      7.69431        -0.006720      0.007341      0.007242
      0.84456      5.56986      6.66294        -0.013887     -0.001844     -0.008835
      0.77199      1.10548      3.07911        -0.009938      0.007947      0.000649
      0.88628     -1.86335      9.83258         0.001103     -0.007228      0.023338
      0.87865      1.42970      6.69180        -0.004859     -0.000984     -0.004823
      1.48059     -4.92371      9.80778        -0.005314      0.004254     -0.025425
      1.92538     -1.14879      7.52723         0.006166      0.010610      0.003194
      1.94882     -0.51426      4.84989        -0.005694     -0.010016      0.002275
     -2.09017      1.05484     12.22784        -0.002009      0.007100      0.011722
     -5.85439     -1.32354      7.24345        -0.000016     -0.002071     -0.005778
     -1.75317      5.96010      7.16567         0.004782      0.008419      0.011483
      3.38471      1.20249      3.38401         0.015838      0.010440     -0.000722
      3.69284      0.89946      6.61344         0.001595      0.005914     -0.001588
      4.54668      3.39268      6.99019        -0.004107      0.004359      0.003053
     -4.60414     -1.83828      8.14821        -0.007894      0.003496     -0.001130
     -1.87288     -0.24971      8.20330        -0.009350      0.009861      0.005882
     -1.86900     -0.30678     11.36442         0.008863      0.007187      0.000740
     -0.66600      5.03348      6.38609         0.009697      0.000976      0.030104
     -0.60794      1.96528      6.47478        -0.005280     -0.009032      0.005841
     -0.57038      1.97051      3.34431         0.003351     -0.015648      0.002898
      0.73240     -1.93590      8.22500        -0.013316     -0.001971     -0.024386
      0.75845     -1.94085     11.43891        -0.008469      0.009524     -0.003719
      0.88338     -4.99786      8.30709        -0.005372     -0.014154     -0.000709
      2.08921      0.23696      3.39679         0.009504     -0.015559     -0.016313
      4.92839      1.87791      6.46796        -0.018125     -0.015687     -0.008866
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26456712 eV

  ML energy  without entropy=     -319.26456712  ML energy(sigma->0) =     -319.26456712

      MLFF:  cpu time      0.0112: real time      0.0126
     LOOP+:  cpu time      0.0112: real time      0.0126

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.04871617


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      337  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.49218   -14.22297   -13.38163     1.11686    -1.03469    -0.27846
  in kB     -28.85868   -28.32260   -26.64722     2.22403    -2.06041    -0.55451
  external pressure =      -27.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.52 kB
  Total+kin. 34393.027  371859.185  446313.353  -44942.256  382385.978  -57654.138
  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)
 -----------------------------------------------------------------------------------
      2.12287      0.22955      6.50464         0.004882     -0.001662      0.005339
      0.32888     -4.16380      4.76274         0.027447      0.030148     -0.010196
      1.22186     -2.36960      4.79878        -0.017113      0.006555     -0.003980
      0.26822     -1.99568      5.17489         0.006986      0.006561     -0.000779
      1.42000     -2.43384      3.73033        -0.002807     -0.011716      0.009208
      1.97334     -2.69068      5.51588         0.000105      0.007710      0.014907
     -5.02425     -1.76380      9.71749        -0.006597     -0.001399      0.002296
     -4.20924     -3.37721      7.78716         0.003893     -0.007311     -0.005267
     -3.33818     -0.86456      7.87243         0.026440      0.006157     -0.008443
     -1.76035      0.13386      9.79384         0.002873     -0.011664     -0.002266
     -1.74723      1.34190      2.43150         0.019230      0.008085      0.005633
     -1.71663      1.12405      7.34992         0.009055     -0.003304     -0.013522
     -1.04629      1.90221      4.89748         0.007681      0.000374      0.008614
     -0.79082      3.52432      6.97093         0.003633     -0.009717     -0.007865
     -0.73988     -1.33951      7.79001         0.007097     -0.006299     -0.001306
     -0.52704     -1.04630     11.89925        -0.006402      0.002353     -0.005550
     -4.46972      1.93334      9.63787        -0.019437     -0.019288      0.006519
      0.72885     -3.49444      7.69432        -0.007218      0.007981      0.006720
      0.84463      5.56989      6.66283        -0.015609     -0.003067     -0.008557
      0.77198      1.10540      3.07910        -0.009424      0.007958      0.000040
      0.88629     -1.86335      9.83251         0.001679     -0.007500      0.025956
      0.87874      1.42960      6.69175        -0.006622      0.001170     -0.004534
      1.48057     -4.92363      9.80783        -0.005329      0.004057     -0.029444
      1.92538     -1.14887      7.52718         0.006716      0.011676      0.002657
      1.94885     -0.51422      4.84989        -0.005315     -0.009135      0.002593
     -2.09018      1.05481     12.22775        -0.003668      0.010764      0.014972
     -5.85441     -1.32358      7.24345         0.000837     -0.002653     -0.005593
     -1.75311      5.96005      7.16562         0.003436      0.010995      0.014100
      3.38475      1.20241      3.38399         0.016348      0.011566     -0.000883
      3.69296      0.89945      6.61343        -0.003702      0.002918     -0.001238
      4.54665      3.39269      6.99015        -0.004398      0.003592      0.003316
     -4.60407     -1.83830      8.14817        -0.009770      0.003815     -0.001196
     -1.87285     -0.24965      8.20329        -0.010239      0.007981      0.006094
     -1.86898     -0.30673     11.36438         0.010228      0.005079     -0.000583
     -0.66597      5.03345      6.38607         0.011572      0.000752      0.029404
     -0.60780      1.96527      6.47471        -0.007884     -0.008621      0.006362
     -0.57033      1.97050      3.34423         0.002047     -0.014859      0.002546
      0.73241     -1.93589      8.22502        -0.013231     -0.002497     -0.025981
      0.75844     -1.94089     11.43886        -0.007375      0.011012     -0.003739
      0.88336     -4.99783      8.30708        -0.002956     -0.016232      0.000020
      2.08923      0.23695      3.39684         0.009590     -0.018360     -0.018143
      4.92838      1.87791      6.46794        -0.016682     -0.013972     -0.008233
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26456902 eV

  ML energy  without entropy=     -319.26456902  ML energy(sigma->0) =     -319.26456902

      MLFF:  cpu time      0.0143: real time      0.0202
     LOOP+:  cpu time      0.0143: real time      0.0202

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.04202642


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      338  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.51969   -14.24883   -13.39965     1.08375    -1.05229    -0.28350
  in kB     -28.91347   -28.37410   -26.68311     2.15810    -2.09545    -0.56455
  external pressure =      -27.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.47 kB
  Total+kin. 34392.972  371859.134  446313.317  -44942.322  382385.943  -57654.148
  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)
 -----------------------------------------------------------------------------------
      2.12287      0.22952      6.50401         0.004932     -0.002263     -0.002594
      0.32958     -4.16070      4.76325         0.040298      0.074704     -0.004710
      1.21866     -2.37757      4.79847        -0.059239     -0.091759     -0.005882
      0.26820     -1.99571      5.17481         0.005983      0.008397     -0.000520
      1.41998     -2.43400      3.73004        -0.004246     -0.015098      0.007861
      1.97317     -2.69114      5.51590        -0.002408      0.003114      0.015555
     -5.02424     -1.76375      9.71752        -0.006401     -0.000641      0.002603
     -4.20926     -3.37717      7.78716         0.003743     -0.006926     -0.005482
     -3.33824     -0.86442      7.87250         0.025852      0.007511     -0.007670
     -1.76043      0.13398      9.79385         0.002305     -0.010532     -0.002213
     -1.74721      1.34194      2.43151         0.019486      0.008615      0.005700
     -1.71674      1.12418      7.35003         0.007687     -0.002023     -0.012330
     -1.04630      1.90220      4.89747         0.007549      0.000270      0.008563
     -0.79092      3.52431      6.97094         0.002656     -0.009824     -0.007830
     -0.73991     -1.33954      7.79001         0.006832     -0.006826     -0.001592
     -0.52702     -1.04629     11.89924        -0.006148      0.002455     -0.005541
     -4.46776      1.93501      9.63799         0.003377     -0.002949      0.005971
      0.72891     -3.49440      7.69410        -0.006604      0.008380      0.004400
      0.84464      5.56987      6.66282        -0.015415     -0.003273     -0.008796
      0.77197      1.10556      3.07868        -0.009315      0.009625     -0.004881
      0.88628     -1.86336      9.83252         0.001523     -0.007613      0.026016
      0.87871      1.42974      6.69210        -0.006903      0.002593     -0.000477
      1.48060     -4.92359      9.80781        -0.004970      0.004622     -0.029684
      1.92538     -1.14886      7.52714         0.006780      0.011260      0.001742
      1.94949     -0.51177      4.85010         0.003175      0.020197      0.005060
     -2.09015      1.05490     12.22762        -0.003272      0.011733      0.013479
     -5.85440     -1.32355      7.24347         0.000951     -0.002263     -0.005419
     -1.75319      5.95999      7.16584         0.002727      0.010565      0.016147
      3.38490      1.20271      3.38330         0.017850      0.015501     -0.009718
      3.69305      0.89951      6.61376        -0.002678      0.003606      0.002805
      4.54669      3.39272      6.99016        -0.003958      0.003952      0.003399
     -4.60408     -1.83832      8.14820        -0.009825      0.003544     -0.000878
     -1.87283     -0.24965      8.20329        -0.009893      0.007848      0.006022
     -1.86898     -0.30676     11.36441         0.010298      0.004617     -0.000227
     -0.66605      5.03353      6.38618         0.010642      0.001651      0.030634
     -0.60770      1.96524      6.47469        -0.006711     -0.008916      0.006196
     -0.57021      1.97045      3.34420         0.003521     -0.015583      0.002320
      0.73248     -1.93581      8.22503        -0.012451     -0.001550     -0.025947
      0.75846     -1.94090     11.43887        -0.007158      0.010943     -0.003604
      0.88331     -4.99785      8.30708        -0.003510     -0.016446      0.000005
      2.08925      0.23709      3.39747         0.009984     -0.016783     -0.010545
      4.92835      1.87788      6.46797        -0.017047     -0.014435     -0.007937
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26518861 eV

  ML energy  without entropy=     -319.26518861  ML energy(sigma->0) =     -319.26518861

      MLFF:  cpu time      0.0175: real time      0.0188
     LOOP+:  cpu time      0.0175: real time      0.0188

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10937806
    curvature along the dimer direction:  -12.4933
    trial alpha (deg):    2.4191


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      339  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.54946   -14.27446   -13.40014     1.05448    -1.05294    -0.28519
  in kB     -28.97276   -28.42515   -26.68408     2.09982    -2.09676    -0.56791
  external pressure =      -28.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283470.35 kB
  total pressure  = 283442.32 kB
  Total+kin. 31973.298  376133.416  442220.259  -38749.354  383986.936  -50674.776
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12287      0.22951      6.50401         0.004820     -0.002426     -0.002890
      0.32974     -4.16047      4.76322         0.002798      0.038487     -0.005173
      1.21858     -2.37751      4.79855        -0.057056     -0.093293     -0.006994
      0.26817     -1.99562      5.17486         0.004706      0.008683      0.000008
      1.41993     -2.43405      3.73013        -0.004320     -0.014374      0.007642
      1.97315     -2.69109      5.51592        -0.002957      0.003347      0.015656
     -5.02423     -1.76374      9.71751        -0.006391     -0.000816      0.002497
     -4.20925     -3.37717      7.78715         0.003721     -0.007008     -0.005455
     -3.33823     -0.86443      7.87250         0.025992      0.007589     -0.007699
     -1.76041      0.13396      9.79385         0.002416     -0.010483     -0.002221
     -1.74721      1.34194      2.43151         0.019531      0.008605      0.005718
     -1.71674      1.12417      7.35002         0.007675     -0.001847     -0.012281
     -1.04630      1.90220      4.89747         0.007490      0.000308      0.008622
     -0.79091      3.52431      6.97094         0.002449     -0.009959     -0.007565
     -0.73991     -1.33955      7.79000         0.006826     -0.006828     -0.001630
     -0.52702     -1.04629     11.89925        -0.006140      0.002475     -0.005519
     -4.46783      1.93483      9.63791         0.040457      0.033082      0.007022
      0.72890     -3.49441      7.69412        -0.006540      0.008451      0.004137
      0.84464      5.56987      6.66281        -0.015319     -0.003275     -0.008776
      0.77198      1.10555      3.07870        -0.009763      0.009899     -0.004894
      0.88628     -1.86336      9.83252         0.001514     -0.007579      0.025944
      0.87871      1.42973      6.69209        -0.007116      0.002710     -0.000437
      1.48060     -4.92359      9.80781        -0.004957      0.004590     -0.029787
      1.92539     -1.14888      7.52712         0.006684      0.011217      0.001936
      1.94951     -0.51182      4.85009         0.003387      0.021340      0.004724
     -2.09015      1.05490     12.22762        -0.003274      0.011860      0.013449
     -5.85440     -1.32355      7.24347         0.000928     -0.002339     -0.005455
     -1.75317      5.96000      7.16581         0.002548      0.010465      0.016362
      3.38488      1.20271      3.38330         0.018206      0.015629     -0.009619
      3.69305      0.89951      6.61376        -0.002470      0.003713      0.002823
      4.54669      3.39272      6.99016        -0.003942      0.003978      0.003392
     -4.60408     -1.83832      8.14820        -0.009846      0.003560     -0.000863
     -1.87283     -0.24966      8.20328        -0.010007      0.007749      0.006036
     -1.86898     -0.30676     11.36441         0.010219      0.004445     -0.000261
     -0.66605      5.03353      6.38618         0.010769      0.001882      0.030442
     -0.60770      1.96524      6.47469        -0.006359     -0.009215      0.005915
     -0.57021      1.97045      3.34421         0.003695     -0.015658      0.002271
      0.73248     -1.93581      8.22502        -0.012297     -0.001382     -0.025811
      0.75846     -1.94090     11.43887        -0.007114      0.010926     -0.003583
      0.88331     -4.99785      8.30708        -0.003759     -0.016723      0.000115
      2.08925      0.23708      3.39746         0.009958     -0.017309     -0.009934
      4.92835      1.87788      6.46797        -0.017164     -0.014474     -0.007866
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26520103 eV

  ML energy  without entropy=     -319.26520103  ML energy(sigma->0) =     -319.26520103

      MLFF:  cpu time      0.0179: real time      0.0201
     LOOP+:  cpu time      0.0179: real time      0.0201

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10958061
    alpha smaller than MINROT, no rotation 


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      340  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.53466   -14.39667   -13.39854     0.98362    -0.96728    -0.29335
  in kB     -28.94328   -28.66850   -26.68089     1.95872    -1.92618    -0.58415
  external pressure =      -28.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.37 kB
  Total+kin. 34392.942  371858.839  446313.319  -44942.522  382386.113  -57654.167
  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)
 -----------------------------------------------------------------------------------
      2.12305      0.22950      6.50479        -0.003468      0.001860     -0.003263
      0.32930     -4.16230      4.76304        -0.180700     -0.167460     -0.012795
      1.22090     -2.36981      4.79869         0.019332     -0.016167      0.016154
      0.26805     -1.99513      5.17397        -0.015839      0.014406      0.005641
      1.42046     -2.43457      3.73089        -0.001845     -0.009995     -0.002331
      1.97237     -2.69018      5.51710        -0.015138      0.013258      0.000205
     -5.02431     -1.76410      9.71750        -0.000784      0.001281      0.025896
     -4.20886     -3.37744      7.78683        -0.000227      0.005221     -0.000091
     -3.33732     -0.86418      7.87230        -0.020666     -0.017791     -0.008694
     -1.76022      0.13353      9.79368         0.004121     -0.003037      0.009100
     -1.74665      1.34223      2.43167        -0.024684      0.001850     -0.025778
     -1.71617      1.12382      7.34927        -0.004244     -0.011506      0.001738
     -1.04592      1.90236      4.89762         0.004940     -0.001765      0.001803
     -0.79058      3.52394      6.97074         0.000311      0.001311      0.001692
     -0.73959     -1.33975      7.79019        -0.023594      0.017028     -0.002753
     -0.52710     -1.04611     11.89878        -0.009154      0.006314      0.004506
     -4.47094      1.93283      9.63928         0.188053      0.179978      0.011665
      0.72867     -3.49418      7.69457        -0.004849     -0.015243      0.000441
      0.84423      5.56983      6.66231         0.025863      0.020271     -0.000814
      0.77161      1.10552      3.07910         0.039048     -0.023823      0.000202
      0.88638     -1.86360      9.83330        -0.000561     -0.004139     -0.050328
      0.87868      1.42944      6.69149         0.003311     -0.002193     -0.000800
      1.48035     -4.92333      9.80688        -0.002148     -0.001160      0.020715
      1.92564     -1.14860      7.52715        -0.000855      0.000801      0.010885
      1.94872     -0.51446      4.84998         0.000542      0.003659     -0.009888
     -2.09032      1.05514     12.22809         0.011330     -0.012545     -0.008680
     -5.85441     -1.32375      7.24325         0.000956      0.003572     -0.003520
     -1.75286      5.96033      7.16601         0.007005     -0.014476     -0.008719
      3.38541      1.20264      3.38393        -0.032508     -0.018063     -0.003297
      3.69308      0.89954      6.61336        -0.022328     -0.015476      0.000594
      4.54644      3.39284      6.99021        -0.003284     -0.010405     -0.000929
     -4.60429     -1.83821      8.14805         0.013719     -0.005592      0.001256
     -1.87315     -0.24925      8.20348         0.023843     -0.006273     -0.009049
     -1.86858     -0.30643     11.36428        -0.014754      0.003565      0.004877
     -0.66550      5.03344      6.38708        -0.013215     -0.014789     -0.020961
     -0.60781      1.96494      6.47478         0.003321     -0.000455     -0.009420
     -0.57015      1.96997      3.34415         0.000187      0.020733      0.017569
      0.73198     -1.93596      8.22414         0.014302      0.004389      0.031758
      0.75817     -1.94060     11.43861         0.003645     -0.008936      0.013182
      0.88320     -4.99835      8.30706         0.001914      0.024658     -0.012920
      2.08959      0.23628      3.39628        -0.006706      0.032909      0.020222
      4.92777      1.87743      6.46762         0.035806      0.024222     -0.005073
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26432300 eV

  ML energy  without entropy=     -319.26432300  ML energy(sigma->0) =     -319.26432300

      MLFF:  cpu time      0.0160: real time      0.0163
     LOOP+:  cpu time      0.0161: real time      0.0163

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.26056140


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      341  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.50672   -14.28116   -13.38739     1.07220    -1.01226    -0.28352
  in kB     -28.88764   -28.43849   -26.65870     2.13511    -2.01574    -0.56458
  external pressure =      -27.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.47 kB
  Total+kin. 34392.998  371859.069  446313.341  -44942.345  382386.023  -57654.148
  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)
 -----------------------------------------------------------------------------------
      2.12293      0.22953      6.50469         0.002094     -0.000487      0.002467
      0.32902     -4.16330      4.76284        -0.042399     -0.036138     -0.011145
      1.22154     -2.36967      4.79875        -0.004937     -0.001033      0.002751
      0.26817     -1.99550      5.17458        -0.000640      0.009173      0.001368
      1.42015     -2.43408      3.73052        -0.002486     -0.011138      0.005341
      1.97301     -2.69051      5.51629        -0.004984      0.009569      0.010002
     -5.02427     -1.76390      9.71749        -0.004651     -0.000506      0.010202
     -4.20911     -3.37729      7.78705         0.002516     -0.003124     -0.003537
     -3.33789     -0.86443      7.87239         0.010704     -0.001846     -0.008518
     -1.76031      0.13375      9.79379         0.003286     -0.008780      0.001528
     -1.74704      1.34201      2.43156         0.004561      0.006013     -0.004861
     -1.71647      1.12397      7.34970         0.004620     -0.006036     -0.008432
     -1.04617      1.90226      4.89753         0.006765     -0.000340      0.006341
     -0.79074      3.52419      6.97086         0.002524     -0.006036     -0.004674
     -0.73978     -1.33959      7.79007        -0.003152      0.001497     -0.001783
     -0.52706     -1.04624     11.89909        -0.007323      0.003677     -0.002192
     -4.47013      1.93317      9.63834         0.050186      0.047552      0.008314
      0.72879     -3.49435      7.69440        -0.006427      0.000221      0.004626
      0.84449      5.56987      6.66266        -0.001762      0.004732     -0.005975
      0.77185      1.10544      3.07910         0.006769     -0.002658      0.000102
      0.88632     -1.86343      9.83277         0.000925     -0.006380      0.000437
      0.87872      1.42955      6.69166        -0.003306      0.000047     -0.003286
      1.48050     -4.92353      9.80751        -0.004273      0.002312     -0.012694
      1.92547     -1.14878      7.52717         0.004188      0.008046      0.005406
      1.94881     -0.51430      4.84992        -0.003359     -0.004857     -0.001577
     -2.09022      1.05492     12.22786         0.001335      0.002979      0.007076
     -5.85441     -1.32363      7.24338         0.000878     -0.000574     -0.004900
     -1.75303      5.96014      7.16575         0.004625      0.002512      0.006502
      3.38497      1.20249      3.38397         0.000039      0.001673     -0.001688
      3.69300      0.89948      6.61341        -0.009906     -0.003214     -0.000629
      4.54658      3.39274      6.99017        -0.004023     -0.001087      0.001897
     -4.60414     -1.83827      8.14813        -0.001909      0.000679     -0.000381
     -1.87295     -0.24952      8.20335         0.001144      0.003199      0.001032
     -1.86885     -0.30663     11.36435         0.001878      0.004559      0.001248
     -0.66581      5.03345      6.38641         0.003306     -0.004428      0.012556
     -0.60780      1.96516      6.47473        -0.004147     -0.005899      0.001094
     -0.57027      1.97032      3.34420         0.001428     -0.002976      0.007555
      0.73227     -1.93591      8.22472        -0.004043     -0.000191     -0.006637
      0.75835     -1.94080     11.43878        -0.003693      0.004348      0.001892
      0.88330     -4.99801      8.30707        -0.001338     -0.002575     -0.004296
      2.08935      0.23673      3.39665         0.004147     -0.001251     -0.005357
      4.92817      1.87775      6.46784         0.000842     -0.001232     -0.007173
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26465308 eV

  ML energy  without entropy=     -319.26465308  ML energy(sigma->0) =     -319.26465308

      MLFF:  cpu time      0.0144: real time      0.0184
     LOOP+:  cpu time      0.0144: real time      0.0184

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.06963448


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      342  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.53419   -14.30731   -13.40550     1.03889    -1.02989    -0.28858
  in kB     -28.94235   -28.49055   -26.69475     2.06876    -2.05084    -0.57465
  external pressure =      -28.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.42 kB
  Total+kin. 34392.943  371859.017  446313.305  -44942.412  382385.988  -57654.158
  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)
 -----------------------------------------------------------------------------------
      2.12293      0.22950      6.50406         0.002148     -0.001087     -0.005460
      0.32972     -4.16019      4.76335        -0.029453      0.008385     -0.005670
      1.21834     -2.37764      4.79844        -0.047174     -0.099517      0.000882
      0.26814     -1.99553      5.17450        -0.001560      0.011050      0.001605
      1.42014     -2.43425      3.73023        -0.003909     -0.014494      0.003993
      1.97285     -2.69097      5.51630        -0.007540      0.004948      0.010615
     -5.02426     -1.76384      9.71752        -0.004456      0.000252      0.010505
     -4.20913     -3.37725      7.78704         0.002367     -0.002737     -0.003753
     -3.33795     -0.86429      7.87246         0.010119     -0.000492     -0.007748
     -1.76038      0.13387      9.79380         0.002723     -0.007655      0.001581
     -1.74702      1.34205      2.43157         0.004816      0.006544     -0.004793
     -1.71659      1.12410      7.34981         0.003258     -0.004754     -0.007248
     -1.04618      1.90225      4.89752         0.006634     -0.000444      0.006290
     -0.79084      3.52418      6.97088         0.001544     -0.006143     -0.004636
     -0.73981     -1.33962      7.79007        -0.003414      0.000965     -0.002072
     -0.52704     -1.04623     11.89909        -0.007069      0.003780     -0.002183
     -4.46816      1.93485      9.63846         0.072945      0.064064      0.007780
      0.72885     -3.49431      7.69419        -0.005813      0.000630      0.002315
      0.84451      5.56985      6.66264        -0.001570      0.004525     -0.006216
      0.77185      1.10560      3.07868         0.006871     -0.000987     -0.004818
      0.88631     -1.86344      9.83278         0.000769     -0.006492      0.000496
      0.87869      1.42968      6.69202        -0.003587      0.001471      0.000770
      1.48053     -4.92348      9.80749        -0.003916      0.002877     -0.012938
      1.92547     -1.14877      7.52713         0.004250      0.007627      0.004482
      1.94945     -0.51184      4.85013         0.005146      0.024479      0.000874
     -2.09020      1.05501     12.22773         0.001732      0.003947      0.005591
     -5.85440     -1.32361      7.24340         0.000992     -0.000183     -0.004725
     -1.75310      5.96008      7.16597         0.003913      0.002108      0.008578
      3.38512      1.20279      3.38328         0.001533      0.005607     -0.010517
      3.69309      0.89953      6.61374        -0.008888     -0.002529      0.003416
      4.54662      3.39277      6.99018        -0.003583     -0.000726      0.001980
     -4.60415     -1.83829      8.14816        -0.001967      0.000405     -0.000063
     -1.87293     -0.24951      8.20335         0.001491      0.003064      0.000960
     -1.86885     -0.30666     11.36438         0.001945      0.004097      0.001602
     -0.66589      5.03353      6.38652         0.002380     -0.003527      0.013789
     -0.60770      1.96513      6.47471        -0.002986     -0.006183      0.000937
     -0.57015      1.97027      3.34418         0.002894     -0.003697      0.007330
      0.73233     -1.93583      8.22473        -0.003266      0.000753     -0.006603
      0.75837     -1.94080     11.43879        -0.003476      0.004278      0.002026
      0.88326     -4.99802      8.30707        -0.001872     -0.002790     -0.004308
      2.08937      0.23687      3.39728         0.004548      0.000270      0.002230
      4.92814      1.87772      6.46787         0.000481     -0.001691     -0.006877
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26530168 eV

  ML energy  without entropy=     -319.26530168  ML energy(sigma->0) =     -319.26530168

      MLFF:  cpu time      0.0114: real time      0.0183
     LOOP+:  cpu time      0.0114: real time      0.0183

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.11013541
    curvature along the dimer direction:  -12.5118
    trial alpha (deg):    2.4060


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      343  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.56371   -14.33274   -13.40593     1.00982    -1.03043    -0.29025
  in kB     -29.00113   -28.54119   -26.69562     2.01088    -2.05192    -0.57798
  external pressure =      -28.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283447.89 kB
  total pressure  = 283419.81 kB
  Total+kin. 31704.458  376298.009  442256.966  -38589.711  384141.661  -50525.333
  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)
 -----------------------------------------------------------------------------------
      2.12293      0.22949      6.50406         0.002023     -0.001256     -0.005792
      0.32988     -4.15997      4.76332        -0.066623     -0.027483     -0.006098
      1.21825     -2.37758      4.79852        -0.044840     -0.101079     -0.000404
      0.26812     -1.99544      5.17455        -0.002980      0.011369      0.002187
      1.42009     -2.43430      3.73032        -0.004004     -0.013780      0.003838
      1.97283     -2.69093      5.51632        -0.008054      0.005165      0.010758
     -5.02426     -1.76384      9.71752        -0.004447      0.000079      0.010424
     -4.20913     -3.37725      7.78704         0.002341     -0.002818     -0.003726
     -3.33794     -0.86431      7.87245         0.010255     -0.000417     -0.007774
     -1.76037      0.13385      9.79380         0.002832     -0.007601      0.001570
     -1.74702      1.34205      2.43157         0.004852      0.006532     -0.004781
     -1.71659      1.12409      7.34980         0.003231     -0.004591     -0.007181
     -1.04618      1.90225      4.89752         0.006568     -0.000401      0.006361
     -0.79083      3.52418      6.97087         0.001333     -0.006257     -0.004366
     -0.73981     -1.33963      7.79006        -0.003431      0.000972     -0.002108
     -0.52704     -1.04623     11.89909        -0.007067      0.003802     -0.002162
     -4.46824      1.93467      9.63838         0.109681      0.099761      0.008802
      0.72884     -3.49432      7.69420        -0.005745      0.000674      0.002050
      0.84451      5.56985      6.66264        -0.001474      0.004527     -0.006195
      0.77186      1.10559      3.07869         0.006446     -0.000733     -0.004827
      0.88631     -1.86344      9.83278         0.000760     -0.006458      0.000429
      0.87869      1.42967      6.69200        -0.003818      0.001597      0.000812
      1.48053     -4.92349      9.80749        -0.003892      0.002847     -0.013021
      1.92547     -1.14879      7.52711         0.004147      0.007574      0.004688
      1.94947     -0.51190      4.85012         0.005355      0.025626      0.000576
     -2.09020      1.05500     12.22774         0.001741      0.004064      0.005547
     -5.85440     -1.32360      7.24340         0.000967     -0.000259     -0.004762
     -1.75309      5.96010      7.16594         0.003768      0.001904      0.008692
      3.38510      1.20279      3.38328         0.001917      0.005741     -0.010421
      3.69309      0.89953      6.61374        -0.008650     -0.002403      0.003436
      4.54661      3.39277      6.99018        -0.003566     -0.000701      0.001973
     -4.60415     -1.83829      8.14816        -0.001981      0.000425     -0.000056
     -1.87293     -0.24952      8.20335         0.001381      0.002964      0.000964
     -1.86885     -0.30666     11.36438         0.001874      0.003924      0.001577
     -0.66589      5.03352      6.38651         0.002483     -0.003284      0.013596
     -0.60771      1.96513      6.47471        -0.002599     -0.006503      0.000632
     -0.57015      1.97027      3.34418         0.003100     -0.003783      0.007283
      0.73233     -1.93583      8.22473        -0.003100      0.000936     -0.006468
      0.75837     -1.94080     11.43879        -0.003431      0.004264      0.002044
      0.88326     -4.99802      8.30707        -0.002186     -0.003069     -0.004206
      2.08937      0.23686      3.39727         0.004490     -0.000126      0.002915
      4.92814      1.87772      6.46786         0.000345     -0.001746     -0.006807
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26526977 eV

  ML energy  without entropy=     -319.26526977  ML energy(sigma->0) =     -319.26526977

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.14852486
    alpha smaller than MINROT, no rotation 


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      344  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.49074   -14.40581   -13.40336     0.98985    -0.94332    -0.29235
  in kB     -28.85583   -28.68669   -26.69050     1.97111    -1.87846    -0.58216
  external pressure =      -28.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.39 kB
  Total+kin. 34393.030  371858.821  446313.310  -44942.509  382386.160  -57654.165
  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)
 -----------------------------------------------------------------------------------
      2.12312      0.22948      6.50486        -0.008081      0.003253     -0.006798
      0.32916     -4.16205      4.76307        -0.182827     -0.168657     -0.011387
      1.22057     -2.36985      4.79868         0.032170     -0.021906      0.022999
      0.26799     -1.99490      5.17368        -0.023586      0.016740      0.007544
      1.42060     -2.43488      3.73111        -0.001536     -0.009390     -0.006156
      1.97203     -2.68996      5.51757        -0.020437      0.014461     -0.005021
     -5.02436     -1.76420      9.71757         0.001766      0.002318      0.031290
     -4.20872     -3.37754      7.78670        -0.001991      0.010042      0.002331
     -3.33698     -0.86407      7.87220        -0.038994     -0.026715     -0.008181
     -1.76016      0.13336      9.79363         0.004268      0.000691      0.012349
     -1.74643      1.34237      2.43170        -0.039427     -0.000515     -0.036041
     -1.71599      1.12370      7.34900        -0.009881     -0.014456      0.007827
     -1.04576      1.90241      4.89770         0.003297     -0.002722     -0.002235
     -0.79049      3.52378      6.97065        -0.000825      0.005246      0.005591
     -0.73951     -1.33982      7.79024        -0.032907      0.024473     -0.003270
     -0.52717     -1.04602     11.89862        -0.008181      0.006703      0.008422
     -4.47102      1.93297      9.63980         0.190014      0.181408      0.011213
      0.72858     -3.49409      7.69468        -0.004076     -0.022980     -0.002259
      0.84408      5.56985      6.66210         0.040164      0.028180      0.002281
      0.77153      1.10554      3.07910         0.052928     -0.033098      0.000251
      0.88641     -1.86372      9.83356        -0.001597     -0.002775     -0.075727
      0.87864      1.42939      6.69139         0.007343     -0.003876      0.000560
      1.48025     -4.92322      9.80650        -0.000739     -0.003121      0.040313
      1.92575     -1.14847      7.52718        -0.004417     -0.004142      0.014290
      1.94866     -0.51458      4.85000         0.002555      0.007633     -0.014093
     -2.09036      1.05526     12.22825         0.016957     -0.021341     -0.017935
     -5.85440     -1.32381      7.24316         0.001185      0.005965     -0.002281
     -1.75275      5.96044      7.16617         0.008535     -0.024373     -0.017628
      3.38562      1.20273      3.38390        -0.048651     -0.028035     -0.004207
      3.69305      0.89954      6.61333        -0.024364     -0.019268      0.000877
      4.54634      3.39288      6.99024        -0.002701     -0.014690     -0.002756
     -4.60437     -1.83818      8.14801         0.022694     -0.008902      0.003585
     -1.87324     -0.24910      8.20355         0.035479     -0.011548     -0.014063
     -1.86844     -0.30631     11.36425        -0.024364      0.003311      0.006707
     -0.66532      5.03340      6.38749        -0.022022     -0.019471     -0.039052
     -0.60784      1.96479      6.47481         0.008666      0.002941     -0.014311
     -0.57009      1.96978      3.34418         0.000590      0.032516      0.021181
      0.73181     -1.93598      8.22381         0.024190      0.007252      0.051890
      0.75806     -1.94047     11.43855         0.006959     -0.016780      0.017919
      0.88314     -4.99854      8.30702         0.002670      0.039309     -0.017446
      2.08974      0.23606      3.39607        -0.012269      0.049974      0.035177
      4.92757      1.87727      6.46747         0.051445      0.036344     -0.003748
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26416090 eV

  ML energy  without entropy=     -319.26416090  ML energy(sigma->0) =     -319.26416090

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.26294487


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      345  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.50581   -14.28881   -13.38841     1.06716    -1.00807    -0.28407
  in kB     -28.88583   -28.45371   -26.66072     2.12506    -2.00739    -0.56568
  external pressure =      -28.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.46 kB
  Total+kin. 34393.000  371859.054  446313.339  -44942.355  382386.031  -57654.149
  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)
 -----------------------------------------------------------------------------------
      2.12294      0.22953      6.50470         0.001473     -0.000259      0.001902
      0.32903     -4.16322      4.76286        -0.051013     -0.044264     -0.011174
      1.22148     -2.36968      4.79874        -0.002669     -0.002307      0.003990
      0.26815     -1.99546      5.17453        -0.002041      0.009633      0.001746
      1.42018     -2.43413      3.73055        -0.002429     -0.011031      0.004636
      1.97295     -2.69048      5.51637        -0.005928      0.009869      0.009085
     -5.02427     -1.76392      9.71750        -0.004258     -0.000334      0.011496
     -4.20909     -3.37730      7.78703         0.002241     -0.002320     -0.003179
     -3.33784     -0.86441      7.87237         0.007668     -0.003367     -0.008495
     -1.76030      0.13372      9.79378         0.003346     -0.008201      0.002188
     -1.74700      1.34203      2.43157         0.001874      0.005616     -0.006767
     -1.71644      1.12396      7.34966         0.003736     -0.006548     -0.007440
     -1.04614      1.90227      4.89754         0.006553     -0.000486      0.005817
     -0.79073      3.52417      6.97085         0.002320     -0.005348     -0.004047
     -0.73977     -1.33961      7.79008        -0.004969      0.002901     -0.001873
     -0.52707     -1.04623     11.89906        -0.007376      0.003862     -0.001544
     -4.47018      1.93316      9.63843         0.058763      0.055758      0.008504
      0.72878     -3.49434      7.69442        -0.006284     -0.001197      0.004206
      0.84447      5.56987      6.66262         0.000797      0.006165     -0.005471
      0.77183      1.10545      3.07910         0.009589     -0.004517      0.000112
      0.88633     -1.86345      9.83282         0.000769     -0.006161     -0.004226
      0.87871      1.42954      6.69165        -0.002656     -0.000192     -0.003051
      1.48048     -4.92351      9.80745        -0.004060      0.001980     -0.009457
      1.92549     -1.14876      7.52717         0.003662      0.007302      0.005949
      1.94880     -0.51432      4.84992        -0.002998     -0.004094     -0.002342
     -2.09023      1.05494     12.22789         0.002288      0.001494      0.005550
     -5.85441     -1.32365      7.24337         0.000896     -0.000174     -0.004740
     -1.75301      5.96016      7.16577         0.004863      0.000876      0.005035
      3.38501      1.20250      3.38397        -0.002932     -0.000141     -0.001841
      3.69300      0.89948      6.61340        -0.010786     -0.004191     -0.000537
      4.54656      3.39275      6.99018        -0.003942     -0.001919      0.001612
     -4.60416     -1.83827      8.14812        -0.000402      0.000096     -0.000140
     -1.87297     -0.24950      8.20336         0.003240      0.002293      0.000108
     -1.86882     -0.30661     11.36434         0.000273      0.004479      0.001583
     -0.66578      5.03345      6.38647         0.001762     -0.005343      0.009397
     -0.60781      1.96514      6.47473        -0.003366     -0.005361      0.000154
     -0.57026      1.97029      3.34420         0.001378     -0.000809      0.008385
      0.73224     -1.93592      8.22467        -0.002321      0.000265     -0.003047
      0.75833     -1.94078     11.43876        -0.003042      0.003056      0.002865
      0.88329     -4.99804      8.30707        -0.001096     -0.000017     -0.005098
      2.08937      0.23669      3.39662         0.003144      0.001873     -0.002889
      4.92814      1.87772      6.46781         0.003931      0.001060     -0.006963
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26465537 eV

  ML energy  without entropy=     -319.26465537  ML energy(sigma->0) =     -319.26465537

      MLFF:  cpu time      0.0098: real time      0.0157
     LOOP+:  cpu time      0.0098: real time      0.0157

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.08145186


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      346  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.53329   -14.31499   -13.40653     1.03381    -1.02570    -0.28913
  in kB     -28.94055   -28.50584   -26.69680     2.05865    -2.04250    -0.57576
  external pressure =      -28.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.42 kB
  Total+kin. 34392.945  371859.002  446313.303  -44942.422  382385.996  -57654.159
  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)
 -----------------------------------------------------------------------------------
      2.12294      0.22950      6.50407         0.001528     -0.000859     -0.006024
      0.32972     -4.16012      4.76337        -0.038054      0.000261     -0.005698
      1.21828     -2.37765      4.79844        -0.044925     -0.100819      0.002128
      0.26813     -1.99550      5.17445        -0.002946      0.011518      0.001978
      1.42016     -2.43430      3.73026        -0.003848     -0.014382      0.003287
      1.97279     -2.69094      5.51638        -0.008492      0.005244      0.009691
     -5.02426     -1.76386      9.71752        -0.004063      0.000424      0.011798
     -4.20911     -3.37726      7.78702         0.002091     -0.001933     -0.003394
     -3.33789     -0.86427      7.87245         0.007083     -0.002013     -0.007725
     -1.76037      0.13385      9.79379         0.002783     -0.007077      0.002241
     -1.74698      1.34207      2.43158         0.002129      0.006148     -0.006698
     -1.71656      1.12408      7.34976         0.002376     -0.005266     -0.006258
     -1.04615      1.90226      4.89753         0.006422     -0.000590      0.005767
     -0.79082      3.52416      6.97086         0.001339     -0.005454     -0.004008
     -0.73979     -1.33963      7.79008        -0.005231      0.002369     -0.002162
     -0.52705     -1.04622     11.89906        -0.007122      0.003965     -0.001535
     -4.46822      1.93483      9.63855         0.081516      0.072291      0.007971
      0.72884     -3.49430      7.69420        -0.005669     -0.000785      0.001897
      0.84448      5.56985      6.66261         0.000989      0.005958     -0.005712
      0.77183      1.10561      3.07868         0.009690     -0.002846     -0.004807
      0.88631     -1.86346      9.83283         0.000614     -0.006273     -0.004167
      0.87869      1.42967      6.69200        -0.002937      0.001232      0.001005
      1.48051     -4.92347      9.80743        -0.003702      0.002545     -0.009702
      1.92549     -1.14876      7.52713         0.003725      0.006883      0.005023
      1.94944     -0.51186      4.85013         0.005510      0.025244      0.000105
     -2.09021      1.05503     12.22776         0.002684      0.002462      0.004066
     -5.85440     -1.32362      7.24339         0.001011      0.000217     -0.004565
     -1.75309      5.96010      7.16600         0.004150      0.000477      0.007116
      3.38516      1.20280      3.38328        -0.001440      0.003793     -0.010669
      3.69309      0.89954      6.61374        -0.009768     -0.003507      0.003507
      4.54660      3.39278      6.99019        -0.003502     -0.001557      0.001695
     -4.60416     -1.83828      8.14815        -0.000461     -0.000179      0.000178
     -1.87295     -0.24949      8.20336         0.003587      0.002158      0.000037
     -1.86883     -0.30664     11.36437         0.000341      0.004018      0.001937
     -0.66586      5.03352      6.38658         0.000837     -0.004442      0.010631
     -0.60770      1.96511      6.47471        -0.002207     -0.005643     -0.000001
     -0.57014      1.97024      3.34418         0.002842     -0.001530      0.008161
      0.73231     -1.93583      8.22468        -0.001545      0.001209     -0.003013
      0.75835     -1.94078     11.43877        -0.002825      0.002987      0.003000
      0.88325     -4.99805      8.30707        -0.001626     -0.000232     -0.005109
      2.08939      0.23683      3.39725         0.003547      0.003383      0.004697
      4.92811      1.87769      6.46784         0.003572      0.000601     -0.006667
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26530889 eV

  ML energy  without entropy=     -319.26530889  ML energy(sigma->0) =     -319.26530889

      MLFF:  cpu time      0.0098: real time      0.0151
     LOOP+:  cpu time      0.0098: real time      0.0151

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.11039580
    curvature along the dimer direction:  -12.5149
    trial alpha (deg):    2.4050


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      347  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.56278   -14.34039   -13.40695     1.00475    -1.02621    -0.29080
  in kB     -28.99927   -28.55644   -26.69765     2.00079    -2.04353    -0.57908
  external pressure =      -28.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283444.37 kB
  total pressure  = 283416.28 kB
  Total+kin. 31668.557  376325.422  442254.872  -38563.780  384162.825  -50499.099
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12294      0.22949      6.50407         0.001400     -0.001028     -0.006362
      0.32989     -4.15989      4.76333        -0.075193     -0.035573     -0.006120
      1.21819     -2.37760      4.79852        -0.042563     -0.102387      0.000806
      0.26811     -1.99540      5.17450        -0.004394      0.011844      0.002572
      1.42011     -2.43435      3.73035        -0.003947     -0.013670      0.003146
      1.97277     -2.69089      5.51640        -0.009000      0.005458      0.009843
     -5.02426     -1.76386      9.71752        -0.004055      0.000251      0.011722
     -4.20910     -3.37727      7.78702         0.002065     -0.002013     -0.003368
     -3.33789     -0.86429      7.87244         0.007218     -0.001937     -0.007751
     -1.76036      0.13383      9.79379         0.002891     -0.007022      0.002230
     -1.74698      1.34207      2.43157         0.002163      0.006135     -0.006687
     -1.71656      1.12407      7.34976         0.002346     -0.005105     -0.006188
     -1.04615      1.90226      4.89753         0.006355     -0.000546      0.005840
     -0.79082      3.52416      6.97086         0.001127     -0.005565     -0.003738
     -0.73979     -1.33964      7.79007        -0.005249      0.002377     -0.002198
     -0.52705     -1.04622     11.89906        -0.007121      0.003988     -0.001514
     -4.46829      1.93466      9.63847         0.118218      0.107956      0.008989
      0.72883     -3.49430      7.69422        -0.005600     -0.000746      0.001631
      0.84448      5.56985      6.66261         0.001085      0.005960     -0.005691
      0.77184      1.10559      3.07869         0.009269     -0.002596     -0.004815
      0.88631     -1.86346      9.83283         0.000605     -0.006238     -0.004234
      0.87869      1.42966      6.69199        -0.003171      0.001359      0.001048
      1.48051     -4.92347      9.80743        -0.003677      0.002514     -0.009781
      1.92549     -1.14877      7.52711         0.003620      0.006828      0.005231
      1.94946     -0.51192      4.85013         0.005718      0.026390     -0.000185
     -2.09020      1.05502     12.22776         0.002696      0.002577      0.004019
     -5.85440     -1.32362      7.24339         0.000985      0.000141     -0.004602
     -1.75308      5.96011      7.16597         0.004011      0.000255      0.007212
      3.38514      1.20281      3.38327        -0.001051      0.003928     -0.010574
      3.69309      0.89954      6.61373        -0.009525     -0.003379      0.003528
      4.54660      3.39278      6.99018        -0.003485     -0.001533      0.001688
     -4.60416     -1.83829      8.14815        -0.000473     -0.000158      0.000183
     -1.87295     -0.24950      8.20336         0.003478      0.002058      0.000040
     -1.86882     -0.30664     11.36437         0.000271      0.003844      0.001913
     -0.66586      5.03352      6.38658         0.000936     -0.004197      0.010437
     -0.60771      1.96511      6.47472        -0.001814     -0.005967     -0.000310
     -0.57014      1.97023      3.34418         0.003053     -0.001618      0.008114
      0.73230     -1.93584      8.22467        -0.001377      0.001395     -0.002877
      0.75835     -1.94078     11.43877        -0.002780      0.002973      0.003017
      0.88325     -4.99805      8.30707        -0.001951     -0.000512     -0.005009
      2.08940      0.23682      3.39723         0.003483      0.003013      0.005393
      4.92811      1.87769      6.46784         0.003431      0.000544     -0.006597
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26527147 eV

  ML energy  without entropy=     -319.26527147  ML energy(sigma->0) =     -319.26527147

      MLFF:  cpu time      0.0110: real time      0.0123
     LOOP+:  cpu time      0.0110: real time      0.0123

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.16034591
    alpha smaller than MINROT, no rotation 


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      348  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.24303   -14.16488   -13.39657     1.22601    -0.95379    -0.26539
  in kB     -28.36256   -28.20694   -26.67698     2.44139    -1.89931    -0.52849
  external pressure =      -27.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.72 kB
  Total+kin. 34393.523  371859.301  446313.323  -44942.039  382386.140  -57654.112
  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)
 -----------------------------------------------------------------------------------
      2.12313      0.22948      6.50489        -0.013099      0.002873     -0.007924
      0.32785     -4.16337      4.76275         0.140560      0.141946     -0.002023
      1.22068     -2.36977      4.79879         0.025917     -0.009403      0.018642
      0.26796     -1.99474      5.17385        -0.019041      0.013785      0.005153
      1.42048     -2.43505      3.73115        -0.001741     -0.009650     -0.003728
      1.97201     -2.68978      5.51762        -0.017361      0.010223     -0.002565
     -5.02446     -1.76417      9.71784         0.003100      0.002246      0.015577
     -4.20871     -3.37756      7.78667        -0.002764      0.009696      0.004175
     -3.33691     -0.86420      7.87201        -0.039301     -0.025230     -0.005582
     -1.76009      0.13321      9.79371         0.002912      0.002726      0.007493
     -1.74646      1.34246      2.43151        -0.029477     -0.000189     -0.027810
     -1.71596      1.12357      7.34891        -0.011769     -0.012883      0.008310
     -1.04565      1.90238      4.89783         0.000838     -0.003339     -0.007983
     -0.79046      3.52370      6.97057        -0.000106      0.003561      0.006553
     -0.73967     -1.33971      7.79017        -0.022189      0.017825     -0.003298
     -0.52734     -1.04596     11.89864         0.000291      0.001944      0.008724
     -4.46945      1.93437      9.63981        -0.132749     -0.130680      0.001825
      0.72845     -3.49416      7.69476        -0.004771     -0.017508     -0.003752
      0.84416      5.57001      6.66204         0.032344      0.023123      0.002892
      0.77181      1.10541      3.07911         0.032299     -0.020237      0.000114
      0.88642     -1.86383      9.83335        -0.002292     -0.002553     -0.058202
      0.87858      1.42940      6.69134         0.007814     -0.004997      0.000338
      1.48018     -4.92321      9.80639        -0.000011     -0.003012      0.040463
      1.92581     -1.14832      7.52733        -0.007104     -0.007186      0.015152
      1.94859     -0.51468      4.84993         0.001663      0.003961     -0.011384
     -2.09028      1.05525     12.22834         0.015820     -0.019520     -0.017707
     -5.85438     -1.32379      7.24307         0.002199      0.005762     -0.000283
     -1.75266      5.96042      7.16624         0.008757     -0.023866     -0.017172
      3.38546      1.20269      3.38387        -0.036780     -0.021443     -0.004147
      3.69277      0.89943      6.61332        -0.003317     -0.005684     -0.000902
      4.54627      3.39281      6.99027        -0.002073     -0.010135     -0.003565
     -4.60435     -1.83819      8.14803         0.022012     -0.007389      0.009547
     -1.87312     -0.24910      8.20353         0.028597     -0.011437     -0.010495
     -1.86849     -0.30624     11.36430        -0.024005      0.004008      0.005167
     -0.66534      5.03327      6.38758        -0.018140     -0.013658     -0.034087
     -0.60792      1.96471      6.47480         0.012461      0.004101     -0.009075
     -0.57008      1.96983      3.34439         0.005080      0.024394      0.011384
      0.73181     -1.93596      8.22385         0.021022      0.008106      0.043092
      0.75802     -1.94044     11.43865         0.003302     -0.017174      0.009956
      0.88313     -4.99847      8.30690        -0.001660      0.033985     -0.015149
      2.08976      0.23619      3.39606        -0.009229      0.037381      0.035243
      4.92775      1.87736      6.46734         0.031991      0.025524     -0.002967
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26440957 eV

  ML energy  without entropy=     -319.26440957  ML energy(sigma->0) =     -319.26440957

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.19977448


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      349  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.42940   -14.25285   -13.39084     1.11333    -0.99222    -0.27858
  in kB     -28.73367   -28.38211   -26.66556     2.21701    -1.97584    -0.55475
  external pressure =      -27.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.54 kB
  Total+kin. 34393.152  371859.126  446313.334  -44942.263  382386.063  -57654.138
  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)
 -----------------------------------------------------------------------------------
      2.12300      0.22952      6.50476        -0.002772      0.000653     -0.000961
      0.32868     -4.16327      4.76282         0.004598      0.009778     -0.008452
      1.22125     -2.36971      4.79876         0.005663     -0.004381      0.008261
      0.26810     -1.99525      5.17433        -0.007002      0.010839      0.002742
      1.42027     -2.43440      3.73073        -0.002229     -0.010627      0.002189
      1.97268     -2.69027      5.51673        -0.009254      0.009977      0.005697
     -5.02433     -1.76399      9.71760        -0.002109      0.000417      0.012697
     -4.20898     -3.37738      7.78692         0.000781      0.001184     -0.001035
     -3.33756     -0.86435      7.87227        -0.006027     -0.009745     -0.007640
     -1.76024      0.13357      9.79376         0.003217     -0.005014      0.003732
     -1.74684      1.34216      2.43155        -0.007266      0.003928     -0.012902
     -1.71630      1.12384      7.34944        -0.000775     -0.008386     -0.002857
     -1.04600      1.90230      4.89762         0.004887     -0.001318      0.001799
     -0.79065      3.52403      6.97077         0.001613     -0.002754     -0.000957
     -0.73974     -1.33964      7.79011        -0.009986      0.007252     -0.002285
     -0.52715     -1.04615     11.89894        -0.005146      0.003307      0.001448
     -4.46997      1.93351      9.63883         0.003171      0.001659      0.006495
      0.72868     -3.49429      7.69452        -0.005843     -0.005951      0.001890
      0.84438      5.56991      6.66245         0.009989      0.011109     -0.003036
      0.77183      1.10544      3.07911         0.016208     -0.009099      0.000115
      0.88635     -1.86356      9.83298        -0.000126     -0.005111     -0.019987
      0.87868      1.42950      6.69156         0.000394     -0.001592     -0.002064
      1.48039     -4.92343      9.80714        -0.002887      0.000522      0.005086
      1.92558     -1.14863      7.52722         0.000525      0.003082      0.008632
      1.94874     -0.51442      4.84992        -0.001639     -0.001742     -0.004979
     -2.09025      1.05503     12.22802         0.006226     -0.004630     -0.001223
     -5.85440     -1.32369      7.24328         0.001277      0.001556     -0.003441
     -1.75291      5.96024      7.16591         0.005995     -0.006315     -0.001418
      3.38514      1.20256      3.38394        -0.012789     -0.006346     -0.002512
      3.69294      0.89947      6.61338        -0.008608     -0.004626     -0.000644
      4.54648      3.39277      6.99020        -0.003395     -0.004316      0.000102
     -4.60421     -1.83825      8.14810         0.006142     -0.002079      0.002683
     -1.87301     -0.24938      8.20341         0.010628     -0.001721     -0.002984
     -1.86873     -0.30650     11.36433        -0.006803      0.004330      0.002634
     -0.66565      5.03340      6.38680        -0.004031     -0.007760     -0.003294
     -0.60784      1.96501      6.47475         0.001240     -0.002610     -0.002533
     -0.57021      1.97016      3.34426         0.002457      0.006538      0.009255
      0.73211     -1.93593      8.22443         0.004478      0.002554      0.010435
      0.75824     -1.94068     11.43873        -0.001193     -0.002843      0.004924
      0.88325     -4.99816      8.30702        -0.001261      0.009891     -0.008021
      2.08949      0.23654      3.39645        -0.000459      0.012202      0.008207
      4.92802      1.87762      6.46768         0.012112      0.008188     -0.005798
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26470706 eV

  ML energy  without entropy=     -319.26470706  ML energy(sigma->0) =     -319.26470706

      MLFF:  cpu time      0.0116: real time      0.0119
     LOOP+:  cpu time      0.0116: real time      0.0119

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.02063014


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      350  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.45703   -14.27879   -13.40901     1.07999    -1.00984    -0.28363
  in kB     -28.78871   -28.43376   -26.70175     2.15061    -2.01092    -0.56479
  external pressure =      -27.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.49 kB
  Total+kin. 34393.097  371859.074  446313.298  -44942.330  382386.028  -57654.148
  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)
 -----------------------------------------------------------------------------------
      2.12299      0.22948      6.50413        -0.002713      0.000047     -0.008891
      0.32938     -4.16016      4.76333         0.017489      0.054444     -0.002910
      1.21804     -2.37768      4.79845        -0.036645     -0.102915      0.006447
      0.26807     -1.99529      5.17425        -0.007834      0.012731      0.002948
      1.42025     -2.43456      3.73044        -0.003630     -0.013955      0.000817
      1.97251     -2.69074      5.51675        -0.011853      0.005333      0.006271
     -5.02432     -1.76393      9.71763        -0.001915      0.001175      0.012994
     -4.20900     -3.37734      7.78692         0.000632      0.001573     -0.001250
     -3.33762     -0.86421      7.87234        -0.006611     -0.008389     -0.006869
     -1.76031      0.13370      9.79377         0.002655     -0.003890      0.003787
     -1.74682      1.34220      2.43156        -0.007012      0.004460     -0.012834
     -1.71642      1.12397      7.34954        -0.002133     -0.007099     -0.001677
     -1.04601      1.90229      4.89762         0.004756     -0.001422      0.001748
     -0.79075      3.52402      6.97078         0.000633     -0.002859     -0.000920
     -0.73976     -1.33966      7.79011        -0.010248      0.006720     -0.002573
     -0.52713     -1.04614     11.89894        -0.004891      0.003409      0.001456
     -4.46801      1.93519      9.63895         0.025978      0.018049      0.005913
      0.72874     -3.49424      7.69430        -0.005229     -0.005535     -0.000418
      0.84439      5.56989      6.66244         0.010180      0.010903     -0.003278
      0.77183      1.10560      3.07868         0.016304     -0.007424     -0.004803
      0.88634     -1.86357      9.83298        -0.000281     -0.005223     -0.019929
      0.87865      1.42963      6.69191         0.000111     -0.000165      0.001993
      1.48043     -4.92338      9.80712        -0.002529      0.001087      0.004838
      1.92558     -1.14863      7.52718         0.000589      0.002667      0.007702
      1.94938     -0.51197      4.85013         0.006879      0.027597     -0.002546
     -2.09022      1.05512     12.22789         0.006621     -0.003660     -0.002705
     -5.85439     -1.32366      7.24330         0.001391      0.001948     -0.003266
     -1.75299      5.96017      7.16613         0.005282     -0.006689      0.000679
      3.38529      1.20286      3.38325        -0.011304     -0.002413     -0.011336
      3.69303      0.89952      6.61371        -0.007593     -0.003943      0.003403
      4.54652      3.39280      6.99021        -0.002956     -0.003953      0.000185
     -4.60422     -1.83826      8.14813         0.006082     -0.002354      0.003002
     -1.87299     -0.24937      8.20341         0.010978     -0.001860     -0.003057
     -1.86873     -0.30653     11.36436        -0.006735      0.003866      0.002988
     -0.66574      5.03347      6.38691        -0.004957     -0.006856     -0.002055
     -0.60774      1.96498      6.47473         0.002389     -0.002880     -0.002681
     -0.57009      1.97010      3.34423         0.003917      0.005818      0.009032
      0.73218     -1.93585      8.22444         0.005254      0.003498      0.010469
      0.75826     -1.94068     11.43874        -0.000977     -0.002913      0.005058
      0.88320     -4.99818      8.30702        -0.001776      0.009675     -0.008026
      2.08951      0.23669      3.39709        -0.000051      0.013668      0.015795
      4.92799      1.87758      6.46771         0.011753      0.007729     -0.005501
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26537150 eV

  ML energy  without entropy=     -319.26537150  ML energy(sigma->0) =     -319.26537150

      MLFF:  cpu time      0.0099: real time      0.0156
     LOOP+:  cpu time      0.0099: real time      0.0156

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10943413
    curvature along the dimer direction:  -12.5212
    trial alpha (deg):    2.4285


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      351  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.48684   -14.30442   -13.40938     1.05053    -1.01029    -0.28531
  in kB     -28.84805   -28.48481   -26.70248     2.09196    -2.01182    -0.56814
  external pressure =      -28.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283443.78 kB
  total pressure  = 283415.77 kB
  Total+kin. 31809.752  376371.027  442066.522  -38529.249  384095.531  -50418.584
  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)
 -----------------------------------------------------------------------------------
      2.12300      0.22948      6.50413        -0.002852     -0.000112     -0.009239
      0.32955     -4.15993      4.76330        -0.020128      0.018133     -0.003331
      1.21796     -2.37762      4.79853        -0.034169     -0.104540      0.004906
      0.26805     -1.99519      5.17430        -0.009420      0.013120      0.003603
      1.42020     -2.43461      3.73053        -0.003758     -0.013243      0.000776
      1.97249     -2.69069      5.51676        -0.012321      0.005537      0.006476
     -5.02432     -1.76393      9.71762        -0.001908      0.001004      0.012942
     -4.20900     -3.37734      7.78691         0.000604      0.001493     -0.001224
     -3.33762     -0.86423      7.87234        -0.006479     -0.008315     -0.006895
     -1.76030      0.13368      9.79376         0.002764     -0.003837      0.003775
     -1.74682      1.34220      2.43156        -0.006984      0.004447     -0.012825
     -1.71641      1.12396      7.34954        -0.002171     -0.006946     -0.001596
     -1.04601      1.90229      4.89762         0.004685     -0.001374      0.001830
     -0.79074      3.52402      6.97078         0.000414     -0.002950     -0.000643
     -0.73976     -1.33967      7.79010        -0.010262      0.006724     -0.002611
     -0.52713     -1.04614     11.89894        -0.004891      0.003432      0.001478
     -4.46808      1.93500      9.63887         0.063163      0.054190      0.006927
      0.72873     -3.49425      7.69432        -0.005158     -0.005506     -0.000684
      0.84439      5.56989      6.66244         0.010273      0.010903     -0.003254
      0.77183      1.10558      3.07870         0.015909     -0.007196     -0.004805
      0.88634     -1.86357      9.83298        -0.000289     -0.005189     -0.019995
      0.87865      1.42962      6.69190        -0.000128     -0.000037      0.002035
      1.48042     -4.92338      9.80712        -0.002498      0.001058      0.004777
      1.92558     -1.14865      7.52716         0.000480      0.002604      0.007918
      1.94940     -0.51203      4.85013         0.007088      0.028736     -0.002796
     -2.09022      1.05512     12.22789         0.006640     -0.003551     -0.002759
     -5.85439     -1.32366      7.24330         0.001363      0.001872     -0.003304
     -1.75298      5.96019      7.16610         0.005163     -0.006984      0.000714
      3.38527      1.20286      3.38324        -0.010898     -0.002276     -0.011240
      3.69302      0.89952      6.61371        -0.007340     -0.003809      0.003423
      4.54652      3.39280      6.99021        -0.002939     -0.003933      0.000177
     -4.60422     -1.83826      8.14812         0.006077     -0.002333      0.003001
     -1.87299     -0.24938      8.20341         0.010864     -0.001948     -0.003054
     -1.86872     -0.30654     11.36436        -0.006802      0.003699      0.002962
     -0.66573      5.03347      6.38690        -0.004864     -0.006603     -0.002262
     -0.60774      1.96499      6.47474         0.002807     -0.003228     -0.003008
     -0.57009      1.97010      3.34424         0.004143      0.005728      0.008988
      0.73218     -1.93585      8.22444         0.005426      0.003690      0.010604
      0.75826     -1.94068     11.43874        -0.000930     -0.002924      0.005075
      0.88320     -4.99818      8.30702        -0.002145      0.009389     -0.007937
      2.08951      0.23667      3.39707        -0.000137      0.013407      0.016509
      4.92800      1.87758      6.46770         0.011608      0.007670     -0.005431
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26536827 eV

  ML energy  without entropy=     -319.26536827  ML energy(sigma->0) =     -319.26536827

      MLFF:  cpu time      0.0102: real time      0.0142
     LOOP+:  cpu time      0.0103: real time      0.0142

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.11009161
    alpha smaller than MINROT, no rotation 


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      352  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.22655   -14.11209   -13.38533     1.23117    -0.97744    -0.25391
  in kB     -28.32974   -28.10181   -26.65459     2.45165    -1.94640    -0.50563
  external pressure =      -27.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.77 kB
  Total+kin. 34393.556  371859.406  446313.345  -44942.029  382386.092  -57654.089
  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)
 -----------------------------------------------------------------------------------
      2.12312      0.22948      6.50493        -0.015306      0.000612     -0.011086
      0.32765     -4.16325      4.76253         0.175920      0.174867      0.001746
      1.22066     -2.36975      4.79899         0.014193     -0.001894      0.011802
      0.26776     -1.99432      5.17374        -0.014037      0.010339      0.002491
      1.42050     -2.43551      3.73135        -0.000681     -0.007639     -0.001926
      1.97158     -2.68938      5.51805        -0.011460      0.006072      0.002147
     -5.02455     -1.76422      9.71821         0.005090      0.001064     -0.002733
     -4.20861     -3.37760      7.78655        -0.003678      0.008704      0.007064
     -3.33681     -0.86437      7.87176        -0.036714     -0.022261     -0.002400
     -1.75997      0.13297      9.79377         0.002588      0.006676      0.001492
     -1.74649      1.34265      2.43121        -0.016354      0.000397     -0.017073
     -1.71585      1.12329      7.34866        -0.013602     -0.008216      0.008256
     -1.04542      1.90238      4.89794        -0.002518     -0.004325     -0.013412
     -0.79036      3.52352      6.97048        -0.000056      0.001161      0.009636
     -0.73987     -1.33958      7.79014        -0.008831      0.009105     -0.004543
     -0.52752     -1.04582     11.89857         0.009299     -0.002840      0.009407
     -4.46924      1.93468      9.64029        -0.168380     -0.164959      0.000092
      0.72824     -3.49424      7.69488        -0.005110     -0.008700     -0.008373
      0.84430      5.57028      6.66183         0.021108      0.015305      0.004578
      0.77217      1.10520      3.07912         0.008998     -0.005618     -0.000309
      0.88644     -1.86404      9.83303        -0.003219     -0.002156     -0.035648
      0.87856      1.42933      6.69122         0.007919     -0.004889      0.001071
      1.48004     -4.92313      9.80625         0.000826     -0.003222      0.036982
      1.92589     -1.14815      7.52756        -0.009935     -0.010614      0.015000
      1.94850     -0.51485      4.84982         0.002538      0.004969     -0.007200
     -2.09016      1.05522     12.22842         0.013373     -0.013306     -0.015268
     -5.85435     -1.32379      7.24292         0.003663      0.004150      0.002625
     -1.75245      5.96035      7.16632         0.006877     -0.021926     -0.013645
      3.38529      1.20259      3.38381        -0.021814     -0.012533     -0.004070
      3.69253      0.89931      6.61329         0.015875      0.006712     -0.002760
      4.54613      3.39273      6.99029        -0.001527     -0.005378     -0.004776
     -4.60426     -1.83822      8.14806         0.018446     -0.005738      0.015843
     -1.87292     -0.24904      8.20350         0.016605     -0.014721     -0.006183
     -1.86856     -0.30605     11.36435        -0.021744      0.001179      0.002099
     -0.66532      5.03306      6.38777        -0.011210     -0.005709     -0.032829
     -0.60792      1.96455      6.47476         0.016033      0.005752     -0.004668
     -0.56998      1.96986      3.34464         0.007955      0.016610     -0.003127
      0.73180     -1.93592      8.22388         0.017062      0.009030      0.033964
      0.75792     -1.94042     11.43873         0.001597     -0.017395      0.000751
      0.88307     -4.99835      8.30668        -0.004919      0.025438     -0.010033
      2.08985      0.23634      3.39610        -0.007299      0.019615      0.034727
      4.92793      1.87745      6.46710         0.012429      0.016285      0.000287
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26441876 eV

  ML energy  without entropy=     -319.26441876  ML energy(sigma->0) =     -319.26441876

      MLFF:  cpu time      0.0109: real time      0.0129
     LOOP+:  cpu time      0.0109: real time      0.0129

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.24805174


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      353  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.40208   -14.23393   -13.39009     1.12917    -0.99020    -0.27522
  in kB     -28.67928   -28.34443   -26.66407     2.24854    -1.97181    -0.54805
  external pressure =      -27.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.57 kB
  Total+kin. 34393.206  371859.163  446313.336  -44942.232  382386.067  -57654.131
  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)
 -----------------------------------------------------------------------------------
      2.12301      0.22951      6.50478        -0.004460      0.000648     -0.002327
      0.32854     -4.16326      4.76278         0.027609      0.031942     -0.007042
      1.22117     -2.36971      4.79879         0.006812     -0.004049      0.008737
      0.26805     -1.99512      5.17425        -0.007956      0.010771      0.002710
      1.42030     -2.43455      3.73081        -0.002021     -0.010224      0.001630
      1.97253     -2.69015      5.51691        -0.009546      0.009451      0.005222
     -5.02436     -1.76402      9.71768        -0.001136      0.000504      0.010614
     -4.20893     -3.37741      7.78687         0.000179      0.002199      0.000058
     -3.33746     -0.86435      7.87220        -0.010169     -0.011435     -0.006932
     -1.76020      0.13349      9.79376         0.003131     -0.003437      0.003430
     -1.74680      1.34222      2.43150        -0.008493      0.003452     -0.013465
     -1.71624      1.12377      7.34934        -0.002502     -0.008359     -0.001360
     -1.04592      1.90231      4.89766         0.003888     -0.001724     -0.000250
     -0.79061      3.52396      6.97073         0.001388     -0.002226      0.000471
     -0.73976     -1.33963      7.79011        -0.009830      0.007502     -0.002589
     -0.52720     -1.04610     11.89889        -0.003200      0.002479      0.002521
     -4.46987      1.93367      9.63903        -0.019869     -0.020706      0.005593
      0.72862     -3.49428      7.69457        -0.005745     -0.006321      0.000507
      0.84437      5.56996      6.66237         0.011490      0.011675     -0.002008
      0.77187      1.10541      3.07911         0.015235     -0.008630      0.000058
      0.88637     -1.86362      9.83298        -0.000543     -0.004714     -0.022103
      0.87866      1.42948      6.69151         0.001408     -0.002036     -0.001641
      1.48035     -4.92339      9.80702        -0.002387      0.000017      0.009385
      1.92562     -1.14857      7.52726        -0.000885      0.001236      0.009491
      1.94871     -0.51448      4.84991        -0.001076     -0.000836     -0.005278
     -2.09023      1.05506     12.22807         0.007188     -0.005799     -0.003116
     -5.85439     -1.32370      7.24323         0.001599      0.001906     -0.002622
     -1.75285      5.96025      7.16596         0.006113     -0.008416     -0.003064
      3.38516      1.20256      3.38392        -0.014005     -0.007179     -0.002722
      3.69288      0.89945      6.61337        -0.005307     -0.003097     -0.000929
      4.54643      3.39276      6.99021        -0.003143     -0.004460     -0.000556
     -4.60422     -1.83824      8.14809         0.007804     -0.002571      0.004462
     -1.87300     -0.24934      8.20342         0.011435     -0.003476     -0.003417
     -1.86870     -0.30644     11.36433        -0.008815      0.003903      0.002562
     -0.66561      5.03335      6.38693        -0.005000     -0.007484     -0.007281
     -0.60785      1.96495      6.47475         0.003233     -0.001485     -0.002821
     -0.57018      1.97012      3.34431         0.003200      0.007898      0.007586
      0.73207     -1.93593      8.22436         0.006175      0.003428      0.013612
      0.75820     -1.94064     11.43873        -0.000817     -0.004807      0.004361
      0.88322     -4.99819      8.30697        -0.001753      0.011986     -0.008290
      2.08954      0.23652      3.39641        -0.001381      0.013196      0.011782
      4.92801      1.87760      6.46760         0.012154      0.009280     -0.004978
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26471461 eV

  ML energy  without entropy=     -319.26471461  ML energy(sigma->0) =     -319.26471461

      MLFF:  cpu time      0.0119: real time      0.0121
     LOOP+:  cpu time      0.0119: real time      0.0121

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.04280331


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      354  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.42979   -14.25978   -13.40826     1.09583    -1.00781    -0.28026
  in kB     -28.73445   -28.39590   -26.70025     2.18216    -2.00689    -0.55809
  external pressure =      -27.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.52 kB
  Total+kin. 34393.151  371859.112  446313.300  -44942.298  382386.032  -57654.141
  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)
 -----------------------------------------------------------------------------------
      2.12301      0.22948      6.50415        -0.004399      0.000039     -0.010262
      0.32924     -4.16016      4.76329         0.040474      0.076668     -0.001462
      1.21796     -2.37768      4.79849        -0.035519     -0.102596      0.006955
      0.26803     -1.99516      5.17417        -0.008759      0.012656      0.002902
      1.42028     -2.43471      3.73052        -0.003411     -0.013542      0.000236
      1.97236     -2.69062      5.51693        -0.012158      0.004809      0.005781
     -5.02435     -1.76397      9.71771        -0.000943      0.001263      0.010910
     -4.20895     -3.37737      7.78687         0.000031      0.002588     -0.000158
     -3.33752     -0.86421      7.87227        -0.010753     -0.010079     -0.006162
     -1.76028      0.13362      9.79377         0.002570     -0.002313      0.003485
     -1.74677      1.34227      2.43151        -0.008239      0.003984     -0.013397
     -1.71636      1.12389      7.34944        -0.003859     -0.007071     -0.000181
     -1.04593      1.90230      4.89766         0.003758     -0.001828     -0.000301
     -0.79071      3.52395      6.97074         0.000408     -0.002330      0.000508
     -0.73978     -1.33966      7.79011        -0.010092      0.006971     -0.002876
     -0.52718     -1.04609     11.89889        -0.002946      0.002582      0.002529
     -4.46791      1.93534      9.63915         0.002959     -0.004376      0.004986
      0.72868     -3.49424      7.69435        -0.005130     -0.005904     -0.001800
      0.84438      5.56994      6.66236         0.011681      0.011468     -0.002251
      0.77187      1.10556      3.07868         0.015330     -0.006954     -0.004861
      0.88635     -1.86364      9.83299        -0.000698     -0.004826     -0.022046
      0.87863      1.42961      6.69187         0.001125     -0.000608      0.002417
      1.48038     -4.92334      9.80700        -0.002030      0.000582      0.009136
      1.92562     -1.14856      7.52723        -0.000821      0.000822      0.008560
      1.94935     -0.51202      4.85012         0.007443      0.028503     -0.002849
     -2.09021      1.05515     12.22794         0.007583     -0.004829     -0.004597
     -5.85439     -1.32367      7.24325         0.001713      0.002298     -0.002447
     -1.75292      5.96019      7.16619         0.005401     -0.008783     -0.000964
      3.38531      1.20286      3.38323        -0.012523     -0.003248     -0.011546
      3.69297      0.89950      6.61370        -0.004293     -0.002414      0.003120
      4.54647      3.39279      6.99022        -0.002704     -0.004096     -0.000473
     -4.60422     -1.83826      8.14812         0.007743     -0.002846      0.004781
     -1.87298     -0.24933      8.20342         0.011785     -0.003616     -0.003490
     -1.86871     -0.30647     11.36436        -0.008747      0.003438      0.002917
     -0.66569      5.03343      6.38704        -0.005925     -0.006579     -0.006041
     -0.60775      1.96492      6.47473         0.004377     -0.001748     -0.002965
     -0.57006      1.97006      3.34429         0.004659      0.007177      0.007363
      0.73214     -1.93585      8.22436         0.006951      0.004372      0.013646
      0.75822     -1.94065     11.43874        -0.000601     -0.004877      0.004495
      0.88318     -4.99820      8.30698        -0.002264      0.011771     -0.008293
      2.08956      0.23666      3.39704        -0.000971      0.014654      0.019373
      4.92798      1.87756      6.46763         0.011795      0.008819     -0.004680
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26538277 eV

  ML energy  without entropy=     -319.26538277  ML energy(sigma->0) =     -319.26538277

      MLFF:  cpu time      0.0117: real time      0.0120
     LOOP+:  cpu time      0.0117: real time      0.0120

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10879353
    curvature along the dimer direction:  -12.5243
    trial alpha (deg):    2.4381


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      355  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.45970   -14.28550   -13.40865     1.06620    -1.00824    -0.28193
  in kB     -28.79401   -28.44713   -26.70102     2.12316    -2.00774    -0.56142
  external pressure =      -27.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283446.20 kB
  total pressure  = 283418.22 kB
  Total+kin. 31873.457  376405.946  441975.257  -38504.922  384067.738  -50384.426
  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)
 -----------------------------------------------------------------------------------
      2.12301      0.22947      6.50415        -0.004543     -0.000117     -0.010610
      0.32940     -4.15993      4.76326         0.002655      0.040153     -0.001880
      1.21788     -2.37763      4.79857        -0.032991     -0.104246      0.005277
      0.26801     -1.99507      5.17422        -0.010410      0.013077      0.003589
      1.42023     -2.43476      3.73061        -0.003557     -0.012829      0.000266
      1.97234     -2.69057      5.51694        -0.012601      0.005004      0.006017
     -5.02435     -1.76396      9.71771        -0.000936      0.001091      0.010865
     -4.20894     -3.37737      7.78686         0.000002      0.002508     -0.000133
     -3.33752     -0.86423      7.87227        -0.010620     -0.010005     -0.006187
     -1.76026      0.13360      9.79377         0.002679     -0.002261      0.003472
     -1.74677      1.34227      2.43151        -0.008212      0.003971     -0.013389
     -1.71635      1.12388      7.34943        -0.003901     -0.006921     -0.000096
     -1.04593      1.90230      4.89766         0.003686     -0.001779     -0.000217
     -0.79070      3.52395      6.97074         0.000186     -0.002414      0.000789
     -0.73978     -1.33966      7.79010        -0.010104      0.006973     -0.002915
     -0.52718     -1.04609     11.89889        -0.002945      0.002604      0.002551
     -4.46798      1.93516      9.63906         0.040351      0.031968      0.005996
      0.72867     -3.49424      7.69437        -0.005059     -0.005877     -0.002066
      0.84438      5.56994      6.66235         0.011772      0.011467     -0.002226
      0.77188      1.10555      3.07870         0.014941     -0.006731     -0.004861
      0.88635     -1.86364      9.83299        -0.000707     -0.004791     -0.022112
      0.87864      1.42960      6.69185         0.000882     -0.000479      0.002457
      1.48038     -4.92334      9.80700        -0.001998      0.000553      0.009079
      1.92563     -1.14858      7.52721        -0.000931      0.000757      0.008778
      1.94937     -0.51208      4.85011         0.007655      0.029643     -0.003088
     -2.09021      1.05514     12.22795         0.007603     -0.004722     -0.004653
     -5.85438     -1.32367      7.24325         0.001684      0.002222     -0.002486
     -1.75291      5.96021      7.16616         0.005286     -0.009095     -0.000941
      3.38529      1.20287      3.38323        -0.012108     -0.003107     -0.011449
      3.69297      0.89950      6.61370        -0.004040     -0.002281      0.003139
      4.54647      3.39279      6.99022        -0.002686     -0.004079     -0.000481
     -4.60422     -1.83826      8.14812         0.007739     -0.002825      0.004778
     -1.87298     -0.24934      8.20342         0.011670     -0.003700     -0.003486
     -1.86870     -0.30647     11.36436        -0.008814      0.003272      0.002889
     -0.66569      5.03342      6.38703        -0.005834     -0.006322     -0.006252
     -0.60775      1.96492      6.47474         0.004807     -0.002109     -0.003300
     -0.57006      1.97006      3.34429         0.004887      0.007087      0.007320
      0.73214     -1.93585      8.22436         0.007124      0.004568      0.013780
      0.75822     -1.94065     11.43874        -0.000553     -0.004887      0.004513
      0.88318     -4.99820      8.30697        -0.002645      0.011480     -0.008206
      2.08956      0.23664      3.39703        -0.001065      0.014415      0.020090
      4.92798      1.87756      6.46763         0.011651      0.008763     -0.004611
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26539382 eV

  ML energy  without entropy=     -319.26539382  ML energy(sigma->0) =     -319.26539382

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10946929
    alpha smaller than MINROT, no rotation 


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      356  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.26161   -14.11711   -13.37864     1.19603    -0.99309    -0.25264
  in kB     -28.39956   -28.11181   -26.64128     2.38168    -1.97756    -0.50310
  external pressure =      -27.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.75 kB
  Total+kin. 34393.486  371859.396  446313.359  -44942.099  382386.061  -57654.086
  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)
 -----------------------------------------------------------------------------------
      2.12309      0.22948      6.50493        -0.015013     -0.000826     -0.012241
      0.32776     -4.16299      4.76242         0.145320      0.144716      0.002520
      1.22068     -2.36973      4.79910         0.006683      0.001293      0.007600
      0.26765     -1.99411      5.17370        -0.010802      0.008393      0.000988
      1.42051     -2.43573      3.73145        -0.000001     -0.006323     -0.000748
      1.97136     -2.68918      5.51826        -0.007848      0.004126      0.005107
     -5.02459     -1.76424      9.71838         0.005775      0.000241     -0.011697
     -4.20856     -3.37761      7.78651        -0.003860      0.007666      0.008283
     -3.33681     -0.86448      7.87163        -0.032541     -0.019390     -0.000814
     -1.75991      0.13286      9.79380         0.002536      0.008320     -0.001772
     -1.74652      1.34275      2.43105        -0.008353      0.000981     -0.010699
     -1.71582      1.12315      7.34855        -0.013713     -0.005290      0.007472
     -1.04532      1.90237      4.89797        -0.003957     -0.004698     -0.015227
     -0.79031      3.52344      6.97045         0.000023     -0.000187      0.010867
     -0.73997     -1.33951      7.79012        -0.001219      0.003921     -0.005204
     -0.52759     -1.04576     11.89855         0.013112     -0.004944      0.009211
     -4.46934      1.93462      9.64052        -0.138108     -0.135504      0.000509
      0.72813     -3.49430      7.69493        -0.005254     -0.003210     -0.010637
      0.84439      5.57043      6.66173         0.013640      0.010249      0.005151
      0.77234      1.10509      3.07913        -0.003050      0.001992     -0.000519
      0.88645     -1.86414      9.83284        -0.003574     -0.002075     -0.021628
      0.87856      1.42929      6.69116         0.007622     -0.004536      0.001425
      1.47998     -4.92309      9.80622         0.001024     -0.003113      0.032237
      1.92593     -1.14808      7.52769        -0.010587     -0.011387      0.014102
      1.94845     -0.51492      4.84975         0.002980      0.005649     -0.004337
     -2.09008      1.05519     12.22844         0.011319     -0.008743     -0.012747
     -5.85433     -1.32378      7.24285         0.004285      0.002785      0.003947
     -1.75234      5.96028      7.16634         0.005469     -0.019545     -0.010414
      3.38518      1.20253      3.38377        -0.012791     -0.007077     -0.003900
      3.69243      0.89926      6.61326         0.023799      0.012115     -0.003631
      4.54605      3.39269      6.99030        -0.001383     -0.002680     -0.005163
     -4.60420     -1.83824      8.14810         0.015028     -0.004715      0.017916
     -1.87281     -0.24903      8.20348         0.008832     -0.016031     -0.003689
     -1.86861     -0.30596     11.36438        -0.018828     -0.000637      0.000319
     -0.66533      5.03295      6.38783        -0.006638     -0.001366     -0.030608
     -0.60790      1.96448      6.47474         0.016704      0.006069     -0.002423
     -0.56993      1.96990      3.34476         0.008639      0.011857     -0.010799
      0.73182     -1.93589      8.22394         0.013751      0.008871      0.027397
      0.75788     -1.94043     11.43877         0.000972     -0.016438     -0.003926
      0.88303     -4.99827      8.30657        -0.006118      0.019367     -0.006533
      2.08988      0.23643      3.39616        -0.006116      0.008968      0.032159
      4.92802      1.87752      6.46698         0.002242      0.011136      0.002146
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26453868 eV

  ML energy  without entropy=     -319.26453868  ML energy(sigma->0) =     -319.26453868

      MLFF:  cpu time      0.0116: real time      0.0119
     LOOP+:  cpu time      0.0116: real time      0.0119

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.20510209


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      357  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.38209   -14.21732   -13.38845     1.13866    -0.99059    -0.27197
  in kB     -28.63946   -28.31136   -26.66081     2.26746    -1.97258    -0.54159
  external pressure =      -27.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.59 kB
  Total+kin. 34393.246  371859.196  446313.339  -44942.213  382386.066  -57654.125
  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)
 -----------------------------------------------------------------------------------
      2.12302      0.22951      6.50480        -0.005961      0.000438     -0.003740
      0.32843     -4.16322      4.76273         0.044339      0.047962     -0.005652
      1.22110     -2.36972      4.79884         0.006792     -0.003291      0.008575
      0.26800     -1.99498      5.17417        -0.008366      0.010433      0.002467
      1.42033     -2.43472      3.73090        -0.001733     -0.009669      0.001287
      1.97237     -2.69002      5.51710        -0.009300      0.008692      0.005210
     -5.02439     -1.76405      9.71778        -0.000150      0.000466      0.007431
     -4.20888     -3.37744      7.78682        -0.000396      0.002978      0.001229
     -3.33737     -0.86437      7.87212        -0.013358     -0.012570     -0.006060
     -1.76016      0.13340      9.79377         0.003045     -0.001762      0.002690
     -1.74676      1.34230      2.43144        -0.008473      0.003100     -0.013071
     -1.71618      1.12368      7.34922        -0.004097     -0.007919     -0.000103
     -1.04584      1.90232      4.89771         0.002771     -0.002148     -0.002382
     -0.79057      3.52389      6.97069         0.001194     -0.001936      0.001952
     -0.73979     -1.33961      7.79011        -0.008604      0.006993     -0.002962
     -0.52725     -1.04605     11.89884        -0.000879      0.001423      0.003473
     -4.46979      1.93380      9.63924        -0.036673     -0.037011      0.004838
      0.72855     -3.49428      7.69462        -0.005674     -0.005878     -0.001080
      0.84437      5.57003      6.66228         0.011798      0.011472     -0.000987
      0.77194      1.10536      3.07911         0.012631     -0.007117     -0.000024
      0.88638     -1.86370      9.83296        -0.000975     -0.004338     -0.022037
      0.87865      1.42945      6.69146         0.002293     -0.002392     -0.001204
      1.48029     -4.92335      9.80691        -0.001902     -0.000429      0.012638
      1.92567     -1.14850      7.52732        -0.002266     -0.000561      0.010148
      1.94867     -0.51454      4.84989        -0.000499      0.000088     -0.005144
     -2.09021      1.05508     12.22812         0.007775     -0.006218     -0.004487
     -5.85438     -1.32371      7.24318         0.001982      0.002032     -0.001686
     -1.75277      5.96026      7.16602         0.006021     -0.010000     -0.004110
      3.38517      1.20256      3.38390        -0.013832     -0.007165     -0.002889
      3.69282      0.89942      6.61335        -0.001161     -0.000930     -0.001313
      4.54638      3.39275      6.99023        -0.002892     -0.004206     -0.001213
     -4.60422     -1.83824      8.14809         0.008833     -0.002876      0.006384
     -1.87298     -0.24929      8.20343         0.011065     -0.005265     -0.003456
     -1.86869     -0.30637     11.36434        -0.010239      0.003255      0.002243
     -0.66557      5.03329      6.38706        -0.005235     -0.006613     -0.010606
     -0.60786      1.96488      6.47475         0.005150     -0.000411     -0.002765
     -0.57014      1.97009      3.34437         0.003975      0.008461      0.004969
      0.73204     -1.93592      8.22430         0.007254      0.004203      0.015576
      0.75815     -1.94061     11.43873        -0.000563     -0.006464      0.003180
      0.88320     -4.99820      8.30692        -0.002373      0.013037     -0.008038
      2.08958      0.23650      3.39637        -0.002055      0.012593      0.014684
      4.92801      1.87758      6.46751         0.010740      0.009543     -0.003964
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26471994 eV

  ML energy  without entropy=     -319.26471994  ML energy(sigma->0) =     -319.26471994

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.06556076


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      358  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.40986   -14.24311   -13.40661     1.10533    -1.00820    -0.27702
  in kB     -28.69476   -28.36271   -26.69697     2.20108    -2.00766    -0.55163
  external pressure =      -27.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.55 kB
  Total+kin. 34393.191  371859.145  446313.303  -44942.279  382386.031  -57654.135
  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)
 -----------------------------------------------------------------------------------
      2.12302      0.22948      6.50418        -0.005898     -0.000174     -0.011680
      0.32913     -4.16012      4.76324         0.057187      0.092739     -0.000032
      1.21789     -2.37769      4.79853        -0.035567     -0.101861      0.006829
      0.26797     -1.99502      5.17409        -0.009140      0.012308      0.002643
      1.42031     -2.43488      3.73061        -0.003112     -0.012976     -0.000134
      1.97220     -2.69048      5.51712        -0.011922      0.004058      0.005751
     -5.02438     -1.76400      9.71781         0.000044      0.001225      0.007727
     -4.20890     -3.37740      7.78681        -0.000545      0.003369      0.001013
     -3.33743     -0.86423      7.87219        -0.013942     -0.011214     -0.005290
     -1.76024      0.13353      9.79378         0.002486     -0.000638      0.002745
     -1.74674      1.34234      2.43145        -0.008219      0.003632     -0.013003
     -1.71630      1.12381      7.34933        -0.005452     -0.006630      0.001075
     -1.04584      1.90231      4.89770         0.002641     -0.002252     -0.002432
     -0.79066      3.52388      6.97070         0.000213     -0.002039      0.001988
     -0.73981     -1.33964      7.79012        -0.008866      0.006462     -0.003248
     -0.52724     -1.04604     11.89884        -0.000624      0.001526      0.003481
     -4.46783      1.93548      9.63936        -0.013828     -0.020723      0.004208
      0.72861     -3.49424      7.69440        -0.005059     -0.005460     -0.003384
      0.84438      5.57001      6.66226         0.011989      0.011266     -0.001231
      0.77194      1.10552      3.07869         0.012725     -0.005441     -0.004944
      0.88636     -1.86371      9.83297        -0.001130     -0.004451     -0.021979
      0.87862      1.42958      6.69182         0.002009     -0.000962      0.002854
      1.48033     -4.92330      9.80689        -0.001545      0.000136      0.012388
      1.92567     -1.14850      7.52729        -0.002202     -0.000974      0.009216
      1.94931     -0.51209      4.85010         0.008021      0.029426     -0.002715
     -2.09019      1.05517     12.22800         0.008170     -0.005248     -0.005968
     -5.85438     -1.32368      7.24319         0.002096      0.002423     -0.001511
     -1.75285      5.96019      7.16624         0.005309     -0.010361     -0.002007
      3.38531      1.20286      3.38321        -0.012354     -0.003235     -0.011715
      3.69291      0.89948      6.61369        -0.000147     -0.000245      0.002736
      4.54641      3.39278      6.99024        -0.002453     -0.003842     -0.001129
     -4.60422     -1.83826      8.14812         0.008771     -0.003150      0.006703
     -1.87295     -0.24929      8.20343         0.011416     -0.005406     -0.003530
     -1.86869     -0.30640     11.36437        -0.010171      0.002789      0.002599
     -0.66565      5.03337      6.38717        -0.006160     -0.005708     -0.009365
     -0.60776      1.96485      6.47473         0.006289     -0.000666     -0.002905
     -0.57002      1.97003      3.34435         0.005436      0.007740      0.004746
      0.73210     -1.93584      8.22430         0.008030      0.005148      0.015610
      0.75817     -1.94062     11.43875        -0.000346     -0.006535      0.003314
      0.88315     -4.99821      8.30692        -0.002882      0.012823     -0.008040
      2.08961      0.23665      3.39700        -0.001644      0.014045      0.022280
      4.92798      1.87755      6.46754         0.010379      0.009081     -0.003665
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26539192 eV

  ML energy  without entropy=     -319.26539192  ML energy(sigma->0) =     -319.26539192

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10895303
    curvature along the dimer direction:  -12.5282
    trial alpha (deg):    2.4457


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      359  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.43991   -14.26938   -13.40711     1.07575    -1.00879    -0.27860
  in kB     -28.75461   -28.41503   -26.69796     2.14218    -2.00884    -0.55478
  external pressure =      -27.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283449.16 kB
  total pressure  = 283421.21 kB
  Total+kin. 31920.306  376455.126  441888.191  -38469.596  384050.447  -50347.767
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12302      0.22947      6.50417        -0.006047     -0.000326     -0.012029
      0.32929     -4.15989      4.76321         0.019206      0.056061     -0.000443
      1.21781     -2.37763      4.79861        -0.033027     -0.103424      0.005033
      0.26795     -1.99492      5.17414        -0.010860      0.012761      0.003363
      1.42027     -2.43493      3.73070        -0.003279     -0.012262     -0.000018
      1.97218     -2.69043      5.51713        -0.012338      0.004241      0.006024
     -5.02438     -1.76399      9.71781         0.000051      0.001053      0.007686
     -4.20889     -3.37740      7.78681        -0.000574      0.003287      0.001039
     -3.33742     -0.86425      7.87219        -0.013809     -0.011140     -0.005316
     -1.76022      0.13351      9.79377         0.002594     -0.000586      0.002732
     -1.74674      1.34234      2.43145        -0.008192      0.003619     -0.012996
     -1.71629      1.12380      7.34932        -0.005497     -0.006482      0.001164
     -1.04584      1.90231      4.89770         0.002568     -0.002201     -0.002345
     -0.79066      3.52388      6.97070        -0.000011     -0.002116      0.002273
     -0.73981     -1.33965      7.79010        -0.008876      0.006461     -0.003287
     -0.52723     -1.04604     11.89884        -0.000623      0.001548      0.003504
     -4.46790      1.93529      9.63928         0.023728      0.015783      0.005211
      0.72860     -3.49425      7.69442        -0.004989     -0.005434     -0.003651
      0.84438      5.57001      6.66226         0.012079      0.011263     -0.001205
      0.77194      1.10551      3.07870         0.012339     -0.005221     -0.004943
      0.88636     -1.86371      9.83297        -0.001138     -0.004416     -0.022046
      0.87862      1.42957      6.69180         0.001761     -0.000832      0.002894
      1.48032     -4.92330      9.80689        -0.001512      0.000107      0.012335
      1.92567     -1.14851      7.52727        -0.002314     -0.001042      0.009436
      1.94933     -0.51215      4.85009         0.008234      0.030571     -0.002949
     -2.09019      1.05516     12.22800         0.008191     -0.005141     -0.006025
     -5.85438     -1.32368      7.24319         0.002066      0.002347     -0.001551
     -1.75284      5.96021      7.16621         0.005197     -0.010684     -0.001992
      3.38530      1.20286      3.38321        -0.011927     -0.003088     -0.011617
      3.69290      0.89948      6.61368         0.000104     -0.000114      0.002756
      4.54641      3.39278      6.99023        -0.002436     -0.003826     -0.001138
     -4.60422     -1.83826      8.14812         0.008770     -0.003129      0.006698
     -1.87295     -0.24929      8.20343         0.011299     -0.005487     -0.003526
     -1.86869     -0.30641     11.36437        -0.010237      0.002624      0.002569
     -0.66565      5.03337      6.38716        -0.006070     -0.005447     -0.009579
     -0.60776      1.96486      6.47474         0.006778     -0.001151     -0.003290
     -0.57002      1.97003      3.34435         0.005664      0.007651      0.004704
      0.73210     -1.93584      8.22430         0.008204      0.005347      0.015744
      0.75817     -1.94062     11.43875        -0.000298     -0.006544      0.003333
      0.88315     -4.99821      8.30692        -0.003272      0.012527     -0.007954
      2.08961      0.23663      3.39699        -0.001744      0.013815      0.022999
      4.92798      1.87755      6.46754         0.010239      0.009029     -0.003596
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26541331 eV

  ML energy  without entropy=     -319.26541331  ML energy(sigma->0) =     -319.26541331

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10868642
    alpha smaller than MINROT, no rotation 


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      360  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.37780   -14.17279   -13.36826     1.09315    -1.02016    -0.25984
  in kB     -28.63093   -28.22267   -26.62059     2.17681    -2.03148    -0.51742
  external pressure =      -27.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.64 kB
  Total+kin. 34393.254  371859.285  446313.379  -44942.304  382386.007  -57654.101
  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)
 -----------------------------------------------------------------------------------
      2.12302      0.22949      6.50491        -0.011510     -0.003155     -0.012363
      0.32826     -4.16237      4.76231         0.031010      0.033499      0.001674
      1.22076     -2.36968      4.79925        -0.006032      0.004570      0.000761
      0.26750     -1.99388      5.17368        -0.005031      0.005502     -0.001270
      1.42051     -2.43597      3.73153         0.001039     -0.004242      0.001482
      1.97113     -2.68897      5.51846        -0.002085      0.001957      0.009989
     -5.02461     -1.76426      9.71854         0.005781     -0.001196     -0.022065
     -4.20853     -3.37759      7.78649        -0.003392      0.005106      0.009102
     -3.33692     -0.86466      7.87150        -0.020688     -0.012617      0.001066
     -1.75984      0.13278      9.79384         0.002601      0.009324     -0.006311
     -1.74661      1.34284      2.43083         0.004737      0.002383     -0.000620
     -1.71583      1.12298      7.34847        -0.011865     -0.000565      0.004694
     -1.04522      1.90235      4.89797        -0.005034     -0.004825     -0.015317
     -0.79027      3.52336      6.97045         0.000360     -0.002151      0.011347
     -0.74010     -1.33940      7.79008         0.010141     -0.004253     -0.005977
     -0.52764     -1.04570     11.89856         0.016085     -0.006849      0.007610
     -4.46979      1.93421      9.64073        -0.024513     -0.025206      0.002998
      0.72801     -3.49437      7.69496        -0.005422      0.005825     -0.012936
      0.84455      5.57063      6.66166         0.000267      0.001518      0.005065
      0.77256      1.10497      3.07913        -0.018659      0.011966     -0.000754
      0.88644     -1.86425      9.83254        -0.003709     -0.002285      0.001928
      0.87858      1.42924      6.69110         0.006399     -0.003473      0.001713
      1.47992     -4.92307      9.80631         0.000727     -0.002413      0.019415
      1.92593     -1.14804      7.52786        -0.009511     -0.009988      0.011098
      1.94841     -0.51500      4.84967         0.003302      0.006288      0.000926
     -2.08997      1.05513     12.22842         0.006866     -0.000020     -0.006668
     -5.85430     -1.32377      7.24279         0.004744     -0.000105      0.005160
     -1.75221      5.96016      7.16632         0.002822     -0.013277     -0.003177
      3.38500      1.20243      3.38373         0.001787      0.001861     -0.003375
      3.69237      0.89923      6.61323         0.029738      0.017012     -0.004560
      4.54598      3.39262      6.99029        -0.001512      0.001424     -0.005048
     -4.60408     -1.83828      8.14818         0.007124     -0.002958      0.017828
     -1.87265     -0.24907      8.20344        -0.004497     -0.016430      0.000137
     -1.86874     -0.30587     11.36441        -0.011069     -0.003460     -0.002319
     -0.66537      5.03282      6.38777         0.001371      0.004647     -0.023465
     -0.60784      1.96443      6.47470         0.014786      0.005165      0.000603
     -0.56985      1.96999      3.34487         0.007850      0.003799     -0.020731
      0.73189     -1.93583      8.22410         0.006506      0.007134      0.014315
      0.75784     -1.94050     11.43881         0.000511     -0.012619     -0.009760
      0.88298     -4.99810      8.30642        -0.006646      0.007819     -0.000255
      2.08989      0.23658      3.39632        -0.003958     -0.007942      0.023348
      4.92816      1.87763      6.46687        -0.011420      0.003230      0.004715
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26474818 eV

  ML energy  without entropy=     -319.26474818  ML energy(sigma->0) =     -319.26474818

      MLFF:  cpu time      0.0097: real time      0.0229
     LOOP+:  cpu time      0.0097: real time      0.0229

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.04567901


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      361  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.37953   -14.19075   -13.37642     1.11152    -1.00823    -0.26474
  in kB     -28.63438   -28.25845   -26.63685     2.21340    -2.00772    -0.52718
  external pressure =      -27.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.62 kB
  Total+kin. 34393.251  371859.249  446313.363  -44942.267  382386.031  -57654.110
  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)
 -----------------------------------------------------------------------------------
      2.12302      0.22950      6.50487        -0.009268     -0.001705     -0.008886
      0.32833     -4.16271      4.76248         0.036419      0.039365     -0.001289
      1.22090     -2.36969      4.79908        -0.000862      0.001398      0.003918
      0.26770     -1.99432      5.17388        -0.006382      0.007496      0.000239
      1.42044     -2.43547      3.73128        -0.000079     -0.006433      0.001397
      1.97163     -2.68939      5.51791        -0.004989      0.004672      0.008064
     -5.02452     -1.76417      9.71823         0.003392     -0.000526     -0.010178
     -4.20867     -3.37753      7.78662        -0.002184      0.004249      0.005926
     -3.33710     -0.86454      7.87175        -0.017730     -0.012599     -0.001809
     -1.75997      0.13303      9.79381         0.002779      0.004854     -0.002678
     -1.74667      1.34262      2.43108        -0.000589      0.002674     -0.005642
     -1.71597      1.12326      7.34877        -0.008729     -0.003530      0.002759
     -1.04547      1.90234      4.89786        -0.001884     -0.003746     -0.010096
     -0.79039      3.52358      6.97055         0.000697     -0.002064      0.007557
     -0.73998     -1.33949      7.79010         0.002577      0.000287     -0.004759
     -0.52749     -1.04584     11.89867         0.009239     -0.003510      0.005940
     -4.46979      1.93405      9.64013        -0.029447     -0.029999      0.003746
      0.72823     -3.49434      7.69482        -0.005523      0.001101     -0.008154
      0.84448      5.57039      6.66191         0.004924      0.005536      0.002624
      0.77231      1.10513      3.07912        -0.006037      0.004268     -0.000459
      0.88642     -1.86403      9.83271        -0.002606     -0.003114     -0.007736
      0.87861      1.42932      6.69125         0.004742     -0.003036      0.000536
      1.48007     -4.92318      9.80655        -0.000334     -0.001612      0.016680
      1.92582     -1.14823      7.52764        -0.006588     -0.006185      0.010715
      1.94852     -0.51481      4.84976         0.001768      0.003786     -0.001520
     -2.09007      1.05511     12.22830         0.007233     -0.002522     -0.005790
     -5.85433     -1.32374      7.24295         0.003632      0.000756      0.002399
     -1.75244      5.96020      7.16620         0.004112     -0.011955     -0.003555
      3.38507      1.20248      3.38380        -0.004518     -0.001783     -0.003179
      3.69255      0.89931      6.61328         0.017278      0.009779     -0.003250
      4.54614      3.39268      6.99026        -0.002069     -0.000846     -0.003501
     -4.60413     -1.83826      8.14814         0.007810     -0.002924      0.013222
     -1.87278     -0.24916      8.20344         0.001783     -0.011929     -0.001316
     -1.86872     -0.30607     11.36438        -0.010734     -0.000753     -0.000478
     -0.66545      5.03301      6.38748        -0.001298      0.000102     -0.018278
     -0.60785      1.96461      6.47472         0.010897      0.002913     -0.000758
     -0.56997      1.97003      3.34467         0.006288      0.005674     -0.010361
      0.73195     -1.93587      8.22418         0.006807      0.005951      0.014824
      0.75797     -1.94054     11.43878         0.000077     -0.010136     -0.004544
      0.88307     -4.99814      8.30662        -0.004923      0.009927     -0.003394
      2.08977      0.23655      3.39634        -0.003191      0.000348      0.019851
      4.92810      1.87761      6.46713        -0.002489      0.005769      0.001213
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26476979 eV

  ML energy  without entropy=     -319.26476979  ML energy(sigma->0) =     -319.26476979

      MLFF:  cpu time      0.0111: real time      0.0122
     LOOP+:  cpu time      0.0111: real time      0.0122

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.05364348


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      362  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.40750   -14.21710   -13.39452     1.07833    -1.02606    -0.26975
  in kB     -28.69006   -28.31092   -26.67288     2.14730    -2.04322    -0.53716
  external pressure =      -27.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.57 kB
  Total+kin. 34393.195  371859.197  446313.327  -44942.333  382385.996  -57654.120
  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)
 -----------------------------------------------------------------------------------
      2.12302      0.22946      6.50424        -0.009202     -0.002326     -0.016855
      0.32903     -4.15961      4.76299         0.049293      0.084225      0.004482
      1.21769     -2.37766      4.79878        -0.043401     -0.097234      0.002385
      0.26768     -1.99436      5.17380        -0.007060      0.009311      0.000352
      1.42042     -2.43563      3.73099        -0.001406     -0.009698     -0.000167
      1.97146     -2.68985      5.51793        -0.007643      0.000101      0.008536
     -5.02451     -1.76412      9.71826         0.003585      0.000234     -0.009884
     -4.20869     -3.37749      7.78662        -0.002331      0.004641      0.005709
     -3.33716     -0.86440      7.87182        -0.018314     -0.011245     -0.001041
     -1.76004      0.13315      9.79382         0.002225      0.005969     -0.002623
     -1.74665      1.34266      2.43109        -0.000336      0.003206     -0.005576
     -1.71609      1.12339      7.34888        -0.010079     -0.002240      0.003931
     -1.04548      1.90233      4.89786        -0.002015     -0.003850     -0.010147
     -0.79048      3.52357      6.97056        -0.000289     -0.002165      0.007595
     -0.74000     -1.33951      7.79010         0.002315     -0.000245     -0.005048
     -0.52747     -1.04583     11.89867         0.009494     -0.003407      0.005948
     -4.46783      1.93572      9.64024        -0.006606     -0.013693      0.003052
      0.72828     -3.49430      7.69460        -0.004903      0.001519     -0.010439
      0.84449      5.57037      6.66190         0.005115      0.005331      0.002379
      0.77231      1.10529      3.07870        -0.005939      0.005941     -0.005384
      0.88640     -1.86404      9.83272        -0.002761     -0.003228     -0.007679
      0.87858      1.42946      6.69160         0.004460     -0.001605      0.004600
      1.48010     -4.92313      9.80653         0.000023     -0.001046      0.016430
      1.92582     -1.14822      7.52761        -0.006524     -0.006596      0.009776
      1.94916     -0.51236      4.84997         0.010277      0.033118      0.000922
     -2.09004      1.05520     12.22817         0.007629     -0.001554     -0.007266
     -5.85432     -1.32371      7.24296         0.003746      0.001148      0.002575
     -1.75251      5.96014      7.16642         0.003403     -0.012313     -0.001457
      3.38521      1.20278      3.38311        -0.003053      0.002140     -0.012013
      3.69264      0.89936      6.61361         0.018298      0.010470      0.000803
      4.54618      3.39271      6.99027        -0.001630     -0.000479     -0.003416
     -4.60414     -1.83828      8.14817         0.007747     -0.003200      0.013541
     -1.87276     -0.24915      8.20344         0.002136     -0.012070     -0.001391
     -1.86872     -0.30611     11.36441        -0.010666     -0.001218     -0.000121
     -0.66553      5.03309      6.38759        -0.002222      0.001006     -0.017037
     -0.60775      1.96458      6.47470         0.012061      0.002584     -0.000924
     -0.56985      1.96997      3.34465         0.007757      0.004947     -0.010585
      0.73201     -1.93579      8.22419         0.007582      0.006896      0.014860
      0.75798     -1.94055     11.43879         0.000294     -0.010207     -0.004410
      0.88302     -4.99816      8.30662        -0.005430      0.009716     -0.003395
      2.08979      0.23669      3.39697        -0.002777      0.001818      0.027470
      4.92807      1.87758      6.46716        -0.002857      0.005299      0.001514
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26545841 eV

  ML energy  without entropy=     -319.26545841  ML energy(sigma->0) =     -319.26545841

      MLFF:  cpu time      0.0116: real time      0.0119
     LOOP+:  cpu time      0.0116: real time      0.0119

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10650752
    curvature along the dimer direction:  -12.5424
    trial alpha (deg):    2.4589


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      363  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.43709   -14.24304   -13.39527     1.04824    -1.02644    -0.27130
  in kB     -28.74898   -28.36258   -26.67439     2.08740    -2.04398    -0.54024
  external pressure =      -27.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283469.59 kB
  total pressure  = 283441.66 kB
  Total+kin. 31881.034  376780.770  441663.179  -38048.234  384110.006  -49985.882
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12302      0.22945      6.50424        -0.009347     -0.002479     -0.017194
      0.32919     -4.15938      4.76296         0.011151      0.047393      0.004125
      1.21760     -2.37760      4.79887        -0.040390     -0.099061     -0.000304
      0.26766     -1.99427      5.17384        -0.009153      0.009923      0.001249
      1.42038     -2.43568      3.73107        -0.001692     -0.008969      0.000443
      1.97144     -2.68980      5.51794        -0.007975      0.000242      0.008949
     -5.02451     -1.76412      9.71826         0.003592      0.000064     -0.009932
     -4.20868     -3.37749      7.78661        -0.002359      0.004548      0.005735
     -3.33715     -0.86442      7.87182        -0.018176     -0.011167     -0.001067
     -1.76003      0.13314      9.79382         0.002335      0.006025     -0.002641
     -1.74665      1.34266      2.43108        -0.000304      0.003194     -0.005564
     -1.71608      1.12338      7.34887        -0.010131     -0.002111      0.004030
     -1.04548      1.90233      4.89786        -0.002087     -0.003810     -0.010083
     -0.79048      3.52357      6.97056        -0.000504     -0.002311      0.007858
     -0.74000     -1.33952      7.79009         0.002308     -0.000248     -0.005087
     -0.52747     -1.04583     11.89867         0.009496     -0.003384      0.005970
     -4.46790      1.93553      9.64016         0.031105      0.022973      0.004004
      0.72828     -3.49430      7.69462        -0.004838      0.001546     -0.010713
      0.84449      5.57037      6.66189         0.005214      0.005336      0.002405
      0.77231      1.10527      3.07872        -0.006334      0.006167     -0.005380
      0.88640     -1.86404      9.83272        -0.002770     -0.003191     -0.007747
      0.87858      1.42945      6.69159         0.004264     -0.001503      0.004641
      1.48010     -4.92314      9.80653         0.000052     -0.001077      0.016378
      1.92582     -1.14824      7.52759        -0.006640     -0.006665      0.010005
      1.94918     -0.51242      4.84996         0.010488      0.034297      0.000684
     -2.09004      1.05519     12.22818         0.007646     -0.001442     -0.007322
     -5.85432     -1.32371      7.24296         0.003715      0.001072      0.002534
     -1.75250      5.96015      7.16639         0.003285     -0.012622     -0.001420
      3.38519      1.20279      3.38310        -0.002580      0.002318     -0.011908
      3.69263      0.89936      6.61361         0.018525      0.010585      0.000823
      4.54618      3.39271      6.99027        -0.001613     -0.000472     -0.003428
     -4.60414     -1.83828      8.14817         0.007743     -0.003176      0.013543
     -1.87276     -0.24916      8.20343         0.002010     -0.012150     -0.001385
     -1.86872     -0.30611     11.36441        -0.010734     -0.001392     -0.000150
     -0.66553      5.03309      6.38759        -0.002134      0.001250     -0.017250
     -0.60775      1.96458      6.47470         0.012450      0.002345     -0.001231
     -0.56985      1.96997      3.34465         0.007974      0.004866     -0.010636
      0.73201     -1.93579      8.22418         0.007765      0.007110      0.014993
      0.75798     -1.94055     11.43879         0.000343     -0.010215     -0.004388
      0.88303     -4.99816      8.30662        -0.005832      0.009398     -0.003302
      2.08979      0.23668      3.39696        -0.002893      0.001522      0.028181
      4.92807      1.87758      6.46716        -0.002974      0.005272      0.001581
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26547335 eV

  ML energy  without entropy=     -319.26547335  ML energy(sigma->0) =     -319.26547335

      MLFF:  cpu time      0.0102: real time      0.0206
     LOOP+:  cpu time      0.0102: real time      0.0206

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10697902
    alpha smaller than MINROT, no rotation 


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      364  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.68462   -14.35122   -13.34350     0.86131    -1.06137    -0.35161
  in kB     -29.24191   -28.57799   -26.57130     1.71516    -2.11353    -0.70017
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.33 kB
  Total+kin. 34392.643  371858.930  446313.429  -44942.765  382385.925  -57654.283
  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)
 -----------------------------------------------------------------------------------
      2.12264      0.22942      6.50459         0.019085     -0.006287      0.000546
      0.32969     -4.16077      4.76216        -0.289491     -0.276849     -0.002387
      1.22083     -2.36920      4.79949        -0.019233     -0.002283     -0.004840
      0.26716     -1.99338      5.17361         0.002861      0.002523     -0.004179
      1.42054     -2.43644      3.73171         0.003356      0.001536      0.005100
      1.97073     -2.68858      5.51902         0.001015      0.003457      0.011841
     -5.02451     -1.76432      9.71825         0.000677     -0.002649     -0.004864
     -4.20856     -3.37744      7.78668         0.001757      0.000228      0.006439
     -3.33757     -0.86523      7.87131         0.025214      0.011567      0.004343
     -1.75967      0.13287      9.79374         0.001275      0.005081     -0.007167
     -1.74661      1.34303      2.43050         0.014962      0.005640      0.007059
     -1.71613      1.12271      7.34845         0.000575      0.005951     -0.003803
     -1.04520      1.90220      4.89760        -0.000016     -0.002635      0.000110
     -0.79018      3.52319      6.97072         0.003381      0.006354      0.004161
     -0.74005     -1.33935      7.78988         0.018213     -0.012299     -0.005289
     -0.52733     -1.04579     11.89876        -0.001677      0.000804     -0.001997
     -4.47111      1.93296      9.64112         0.293221      0.283036      0.010302
      0.72769     -3.49435      7.69469        -0.004020      0.017770     -0.010857
      0.84478      5.57096      6.66166        -0.025067     -0.015738      0.001673
      0.77241      1.10507      3.07914        -0.001120      0.000768     -0.000185
      0.88635     -1.86447      9.83215        -0.002428     -0.002646      0.033922
      0.87876      1.42907      6.69105         0.006359     -0.000722      0.002441
      1.47984     -4.92310      9.80690        -0.002581      0.001009     -0.026599
      1.92570     -1.14822      7.52839         0.007893      0.010997     -0.007859
      1.94841     -0.51504      4.84956         0.002555      0.003757      0.017738
     -2.08963      1.05503     12.22824        -0.006882      0.018780      0.009492
     -5.85413     -1.32374      7.24283         0.000920     -0.011068      0.003682
     -1.75194      5.95965      7.16621        -0.004595      0.008886      0.017992
      3.38478      1.20232      3.38360         0.012140      0.008263     -0.001137
      3.69300      0.89960      6.61306        -0.018951     -0.011013     -0.002971
      4.54582      3.39257      6.99016        -0.003939      0.004362     -0.001404
     -4.60373     -1.83840      8.14874        -0.022167     -0.004534     -0.014947
     -1.87252     -0.24953      8.20339        -0.026944     -0.009347     -0.002731
     -1.86919     -0.30582     11.36440         0.025513     -0.008814     -0.003407
     -0.66538      5.03274      6.38714         0.010524      0.002048      0.000577
     -0.60739      1.96447      6.47466        -0.011187     -0.004265     -0.004383
     -0.56955      1.97021      3.34452        -0.012057     -0.001952     -0.019526
      0.73214     -1.93558      8.22468        -0.015136     -0.009465     -0.010911
      0.75779     -1.94089     11.43864         0.011313      0.005822     -0.000848
      0.88275     -4.99768      8.30620         0.007509     -0.011292      0.015843
      2.08981      0.23661      3.39709        -0.006225     -0.019337     -0.022857
      4.92809      1.87788      6.46681         0.003399      0.004554      0.011888
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26406913 eV

  ML energy  without entropy=     -319.26406913  ML energy(sigma->0) =     -319.26406913

      MLFF:  cpu time      0.0113: real time      0.0125
     LOOP+:  cpu time      0.0113: real time      0.0125

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.40766872


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      365  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.43650   -14.22074   -13.37029     1.06478    -1.01817    -0.28096
  in kB     -28.74782   -28.31817   -26.62464     2.12034    -2.02752    -0.55949
  external pressure =      -27.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.57 kB
  Total+kin. 34393.138  371859.190  446313.375  -44942.360  382386.011  -57654.143
  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)
 -----------------------------------------------------------------------------------
      2.12295      0.22948      6.50482        -0.003999     -0.002553     -0.007134
      0.32858     -4.16235      4.76242        -0.024630     -0.019821     -0.001599
      1.22088     -2.36960      4.79916        -0.004279      0.000706      0.002297
      0.26760     -1.99415      5.17383        -0.004676      0.006571     -0.000579
      1.42046     -2.43565      3.73136         0.000562     -0.004954      0.002070
      1.97146     -2.68924      5.51812        -0.003860      0.004451      0.008774
     -5.02452     -1.76420      9.71824         0.002889     -0.000921     -0.009192
     -4.20865     -3.37751      7.78663        -0.001452      0.003502      0.006021
     -3.33719     -0.86467      7.87167        -0.009756     -0.008113     -0.000662
     -1.75991      0.13300      9.79380         0.002495      0.004898     -0.003513
     -1.74666      1.34270      2.43097         0.002299      0.003226     -0.003284
     -1.71600      1.12316      7.34871        -0.007000     -0.001769      0.001538
     -1.04542      1.90231      4.89782        -0.001537     -0.003539     -0.008201
     -0.79035      3.52350      6.97058         0.001198     -0.000499      0.006924
     -0.73999     -1.33946      7.79006         0.005477     -0.002046     -0.004855
     -0.52746     -1.04583     11.89869         0.007208     -0.002706      0.004465
     -4.47004      1.93384      9.64031         0.030995      0.028608      0.005060
      0.72813     -3.49434      7.69480        -0.005246      0.004192     -0.008653
      0.84454      5.57049      6.66186        -0.000640      0.001590      0.002446
      0.77233      1.10512      3.07913        -0.005125      0.003619     -0.000408
      0.88640     -1.86411      9.83261        -0.002574     -0.003027     -0.000016
      0.87864      1.42928      6.69121         0.005045     -0.002607      0.000891
      1.48002     -4.92317      9.80662        -0.000756     -0.001127      0.008644
      1.92580     -1.14822      7.52778        -0.003901     -0.002994      0.007269
      1.94850     -0.51486      4.84972         0.001917      0.003788      0.002052
     -2.08999      1.05509     12.22829         0.004610      0.001432     -0.002951
     -5.85429     -1.32374      7.24293         0.003130     -0.001442      0.002638
     -1.75234      5.96010      7.16620         0.002496     -0.008076      0.000454
      3.38501      1.20245      3.38376        -0.001426      0.000081     -0.002800
      3.69263      0.89936      6.61324         0.010547      0.005918     -0.003199
      4.54608      3.39266      6.99024        -0.002416      0.000121     -0.003112
     -4.60406     -1.83829      8.14825         0.002245     -0.003218      0.007989
     -1.87273     -0.24923      8.20343        -0.003554     -0.011458     -0.001583
     -1.86881     -0.30603     11.36438        -0.004003     -0.002260     -0.001015
     -0.66544      5.03296      6.38742         0.000899      0.000461     -0.014777
     -0.60776      1.96458      6.47471         0.006796      0.001578     -0.001433
     -0.56989      1.97006      3.34464         0.002880      0.004257     -0.012063
      0.73198     -1.93581      8.22427         0.002737      0.003091      0.010062
      0.75793     -1.94061     11.43876         0.002166     -0.007173     -0.003859
      0.88301     -4.99806      8.30654        -0.002610      0.005991      0.000185
      2.08977      0.23656      3.39648        -0.003754     -0.003321      0.011919
      4.92810      1.87766      6.46707        -0.001395      0.005543      0.003190
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26480721 eV

  ML energy  without entropy=     -319.26480721  ML energy(sigma->0) =     -319.26480721

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.04248192


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      366  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.46434   -14.24731   -13.38826     1.03150    -1.03603    -0.28603
  in kB     -28.80325   -28.37107   -26.66042     2.05405    -2.06308    -0.56958
  external pressure =      -27.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.52 kB
  Total+kin. 34393.082  371859.137  446313.340  -44942.426  382385.976  -57654.153
  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)
 -----------------------------------------------------------------------------------
      2.12295      0.22945      6.50419        -0.003939     -0.003171     -0.015108
      0.32928     -4.15925      4.76293        -0.011684      0.024951      0.004182
      1.21768     -2.37757      4.79885        -0.046851     -0.098000      0.000805
      0.26758     -1.99418      5.17375        -0.005354      0.008376     -0.000475
      1.42044     -2.43581      3.73107        -0.000747     -0.008210      0.000447
      1.97129     -2.68970      5.51813        -0.006508     -0.000106      0.009240
     -5.02451     -1.76415      9.71827         0.003083     -0.000162     -0.008897
     -4.20867     -3.37747      7.78663        -0.001599      0.003894      0.005804
     -3.33725     -0.86453      7.87174        -0.010340     -0.006761      0.000105
     -1.75999      0.13312      9.79381         0.001944      0.006010     -0.003458
     -1.74664      1.34274      2.43098         0.002552      0.003758     -0.003217
     -1.71612      1.12329      7.34882        -0.008349     -0.000482      0.002709
     -1.04543      1.90231      4.89781        -0.001669     -0.003643     -0.008251
     -0.79045      3.52349      6.97059         0.000210     -0.000603      0.006965
     -0.74001     -1.33949      7.79006         0.005216     -0.002581     -0.005147
     -0.52744     -1.04582     11.89868         0.007463     -0.002604      0.004472
     -4.46808      1.93552      9.64043         0.053783      0.045067      0.004378
      0.72818     -3.49430      7.69458        -0.004623      0.004611     -0.010930
      0.84455      5.57048      6.66185        -0.000449      0.001385      0.002201
      0.77233      1.10528      3.07870        -0.005026      0.005291     -0.005335
      0.88639     -1.86412      9.83262        -0.002729     -0.003140      0.000041
      0.87861      1.42941      6.69157         0.004766     -0.001178      0.004957
      1.48006     -4.92312      9.80660        -0.000399     -0.000561      0.008397
      1.92580     -1.14822      7.52775        -0.003838     -0.003410      0.006328
      1.94914     -0.51240      4.84993         0.010420      0.033105      0.004519
     -2.08996      1.05518     12.22816         0.005009      0.002397     -0.004425
     -5.85429     -1.32372      7.24294         0.003245     -0.001050      0.002814
     -1.75242      5.96003      7.16642         0.001787     -0.008447      0.002541
      3.38515      1.20275      3.38307         0.000039      0.004005     -0.011638
      3.69272      0.89942      6.61357         0.011569      0.006609      0.000853
      4.54612      3.39269      6.99025        -0.001977      0.000487     -0.003027
     -4.60406     -1.83830      8.14828         0.002183     -0.003496      0.008307
     -1.87271     -0.24922      8.20343        -0.003202     -0.011596     -0.001657
     -1.86881     -0.30606     11.36441        -0.003936     -0.002722     -0.000658
     -0.66552      5.03304      6.38753        -0.000024      0.001365     -0.013539
     -0.60766      1.96455      6.47469         0.007953      0.001263     -0.001594
     -0.56977      1.97001      3.34462         0.004350      0.003530     -0.012287
      0.73205     -1.93573      8.22428         0.003511      0.004034      0.010099
      0.75795     -1.94061     11.43877         0.002382     -0.007243     -0.003726
      0.88296     -4.99807      8.30655        -0.003122      0.005781      0.000182
      2.08979      0.23670      3.39711        -0.003337     -0.001826      0.019533
      4.92807      1.87763      6.46710        -0.001762      0.005074      0.003489
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26549736 eV

  ML energy  without entropy=     -319.26549736  ML energy(sigma->0) =     -319.26549736

      MLFF:  cpu time      0.0100: real time      0.0200
     LOOP+:  cpu time      0.0100: real time      0.0200

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10862595
    curvature along the dimer direction:  -12.5482
    trial alpha (deg):    2.4382


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      367  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.49357   -14.27301   -13.38922     1.00169    -1.03637    -0.28752
  in kB     -28.86146   -28.42226   -26.66234     1.99469    -2.06375    -0.57255
  external pressure =      -27.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283464.63 kB
  total pressure  = 283436.65 kB
  Total+kin. 31702.373  376889.953  441717.628  -37948.411  384210.261  -49944.683
  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)
 -----------------------------------------------------------------------------------
      2.12295      0.22944      6.50418        -0.004075     -0.003332     -0.015442
      0.32944     -4.15902      4.76290        -0.049412     -0.011468      0.003851
      1.21759     -2.37751      4.79895        -0.043791     -0.099815     -0.002072
      0.26756     -1.99409      5.17379        -0.007476      0.008987      0.000439
      1.42040     -2.43586      3.73115        -0.001061     -0.007482      0.001194
      1.97127     -2.68965      5.51814        -0.006819      0.000019      0.009681
     -5.02451     -1.76414      9.71826         0.003091     -0.000333     -0.008953
     -4.20866     -3.37748      7.78662        -0.001626      0.003799      0.005830
     -3.33724     -0.86455      7.87173        -0.010199     -0.006682      0.000080
     -1.75997      0.13311      9.79381         0.002052      0.006068     -0.003475
     -1.74664      1.34274      2.43098         0.002588      0.003747     -0.003203
     -1.71611      1.12327      7.34881        -0.008403     -0.000350      0.002807
     -1.04543      1.90231      4.89781        -0.001739     -0.003602     -0.008185
     -0.79044      3.52350      6.97059        -0.000005     -0.000737      0.007229
     -0.74001     -1.33950      7.79005         0.005202     -0.002579     -0.005183
     -0.52744     -1.04582     11.89869         0.007463     -0.002579      0.004494
     -4.46815      1.93534      9.64034         0.091072      0.081326      0.005308
      0.72818     -3.49430      7.69460        -0.004560      0.004634     -0.011206
      0.84455      5.57048      6.66185        -0.000347      0.001391      0.002227
      0.77233      1.10526      3.07872        -0.005429      0.005526     -0.005334
      0.88639     -1.86412      9.83261        -0.002738     -0.003104     -0.000024
      0.87861      1.42940      6.69155         0.004546     -0.001060      0.004998
      1.48006     -4.92312      9.80660        -0.000371     -0.000592      0.008333
      1.92580     -1.14824      7.52773        -0.003956     -0.003477      0.006560
      1.94916     -0.51246      4.84992         0.010633      0.034315      0.004224
     -2.08996      1.05517     12.22817         0.005021      0.002514     -0.004477
     -5.85429     -1.32371      7.24294         0.003215     -0.001126      0.002773
     -1.75241      5.96005      7.16640         0.001658     -0.008723      0.002606
      3.38514      1.20276      3.38307         0.000524      0.004193     -0.011533
      3.69272      0.89942      6.61357         0.011791      0.006722      0.000873
      4.54612      3.39269      6.99025        -0.001959      0.000497     -0.003040
     -4.60406     -1.83831      8.14828         0.002175     -0.003471      0.008310
     -1.87271     -0.24923      8.20343        -0.003324     -0.011685     -0.001657
     -1.86881     -0.30606     11.36441        -0.004003     -0.002904     -0.000686
     -0.66551      5.03304      6.38752         0.000068      0.001608     -0.013751
     -0.60767      1.96456      6.47469         0.008363      0.000998     -0.001906
     -0.56977      1.97000      3.34462         0.004561      0.003449     -0.012338
      0.73205     -1.93574      8.22428         0.003699      0.004255      0.010229
      0.75795     -1.94061     11.43877         0.002431     -0.007253     -0.003704
      0.88297     -4.99807      8.30655        -0.003511      0.005462      0.000281
      2.08980      0.23669      3.39710        -0.003464     -0.002200      0.020278
      4.92807      1.87763      6.46710        -0.001883      0.005044      0.003561
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26547333 eV

  ML energy  without entropy=     -319.26547333  ML energy(sigma->0) =     -319.26547333

      MLFF:  cpu time      0.0101: real time      0.0223
     LOOP+:  cpu time      0.0101: real time      0.0223

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.12221378
    alpha smaller than MINROT, no rotation 


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      368  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.69964   -14.33898   -13.33408     0.86364    -1.07084    -0.37329
  in kB     -29.27182   -28.55362   -26.55253     1.71980    -2.13240    -0.74333
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.34 kB
  Total+kin. 34392.614  371858.954  446313.448  -44942.761  382385.906  -57654.327
  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)
 -----------------------------------------------------------------------------------
      2.12253      0.22938      6.50449         0.027979     -0.007117      0.005070
      0.32970     -4.16064      4.76208        -0.293009     -0.280642     -0.001166
      1.22082     -2.36901      4.79959        -0.021828     -0.002796     -0.006011
      0.26702     -1.99316      5.17356         0.004944      0.001487     -0.005178
      1.42056     -2.43665      3.73180         0.003970      0.003197      0.006246
      1.97054     -2.68839      5.51929         0.001297      0.003407      0.011673
     -5.02448     -1.76435      9.71817        -0.000938     -0.002758      0.000063
     -4.20855     -3.37739      7.78674         0.003353     -0.001232      0.005510
     -3.33774     -0.86543      7.87123         0.037140      0.018145      0.005654
     -1.75959      0.13288      9.79370         0.000355      0.003827     -0.007223
     -1.74658      1.34314      2.43037         0.017196      0.006212      0.008806
     -1.71622      1.12260      7.34841         0.004163      0.007503     -0.005999
     -1.04516      1.90215      4.89748         0.001465     -0.001914      0.003958
     -0.79013      3.52312      6.97082         0.004584      0.009081      0.001500
     -0.74001     -1.33935      7.78980         0.019566     -0.014008     -0.004829
     -0.52724     -1.04580     11.89881        -0.006389      0.002644     -0.004769
     -4.47108      1.93300      9.64134         0.296092      0.285972      0.009957
      0.72754     -3.49431      7.69459        -0.003484      0.020097     -0.009782
      0.84483      5.57107      6.66164        -0.031303     -0.020311      0.000705
      0.77238      1.10509      3.07915         0.003770     -0.002467     -0.000135
      0.88631     -1.86457      9.83205        -0.002018     -0.002595      0.042705
      0.87884      1.42900      6.69102         0.005930      0.000301      0.002575
      1.47979     -4.92309      9.80704        -0.003212      0.002166     -0.038718
      1.92564     -1.14825      7.52859         0.012748      0.016882     -0.013246
      1.94840     -0.51508      4.84954         0.002043      0.001925      0.022459
     -2.08951      1.05502     12.22821        -0.010909      0.023415      0.013518
     -5.85407     -1.32376      7.24283        -0.000533     -0.014206      0.003206
     -1.75183      5.95948      7.16622        -0.006543      0.014909      0.023349
      3.38471      1.20229      3.38355         0.014552      0.009616     -0.000426
      3.69317      0.89971      6.61299        -0.031849     -0.018487     -0.002566
      4.54575      3.39255      6.99011        -0.004548      0.005332     -0.000130
     -4.60364     -1.83845      8.14891        -0.030079     -0.004652     -0.025053
     -1.87251     -0.24970      8.20337        -0.031773     -0.006447     -0.004037
     -1.86931     -0.30579     11.36439         0.035821     -0.009746     -0.003545
     -0.66536      5.03270      6.38694         0.012054      0.000980      0.008735
     -0.60725      1.96446      6.47464        -0.018822     -0.007084     -0.005434
     -0.56945      1.97028      3.34439        -0.017167     -0.003872     -0.017846
      0.73220     -1.93550      8.22486        -0.020635     -0.014261     -0.018734
      0.75777     -1.94102     11.43858         0.014133      0.011688      0.002458
      0.88267     -4.99754      8.30613         0.011428     -0.016198      0.019674
      2.08978      0.23658      3.39732        -0.006252     -0.021818     -0.036555
      4.92807      1.87798      6.46679         0.006706      0.003825      0.013561
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26399661 eV

  ML energy  without entropy=     -319.26399661  ML energy(sigma->0) =     -319.26399661

      MLFF:  cpu time      0.0115: real time      0.0122
     LOOP+:  cpu time      0.0115: real time      0.0122

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.41176445


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      369  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.44400   -14.22412   -13.36927     1.05905    -1.01968    -0.28359
  in kB     -28.76275   -28.32490   -26.62260     2.10892    -2.03051    -0.56473
  external pressure =      -27.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.56 kB
  Total+kin. 34393.123  371859.183  446313.377  -44942.372  382386.008  -57654.148
  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)
 -----------------------------------------------------------------------------------
      2.12294      0.22948      6.50481        -0.003092     -0.002681     -0.006788
      0.32861     -4.16230      4.76241        -0.032299     -0.027267     -0.001602
      1.22088     -2.36958      4.79917        -0.004778      0.000606      0.002063
      0.26758     -1.99412      5.17382        -0.004405      0.006427     -0.000709
      1.42046     -2.43568      3.73137         0.000659     -0.004723      0.002186
      1.97143     -2.68922      5.51815        -0.003712      0.004422      0.008857
     -5.02452     -1.76421      9.71823         0.002781     -0.000974     -0.008930
     -4.20865     -3.37751      7.78664        -0.001316      0.003368      0.006006
     -3.33720     -0.86469      7.87165        -0.008427     -0.007369     -0.000482
     -1.75990      0.13300      9.79380         0.002434      0.004868     -0.003618
     -1.74665      1.34271      2.43095         0.002721      0.003311     -0.002941
     -1.71601      1.12314      7.34871        -0.006684     -0.001507      0.001324
     -1.04541      1.90231      4.89781        -0.001452     -0.003493     -0.007856
     -0.79034      3.52349      6.97059         0.001295     -0.000228      0.006770
     -0.73999     -1.33946      7.79005         0.005876     -0.002385     -0.004854
     -0.52745     -1.04583     11.89869         0.006822     -0.002554      0.004203
     -4.47007      1.93382      9.64034         0.038570      0.035958      0.005213
      0.72811     -3.49434      7.69479        -0.005196      0.004642     -0.008685
      0.84454      5.57051      6.66186        -0.001508      0.000971      0.002397
      0.77233      1.10512      3.07913        -0.004873      0.003447     -0.000400
      0.88640     -1.86412      9.83259        -0.002558     -0.003014      0.001191
      0.87864      1.42927      6.69121         0.005070     -0.002525      0.000939
      1.48002     -4.92316      9.80663        -0.000826     -0.001034      0.007303
      1.92579     -1.14822      7.52781        -0.003430     -0.002431      0.006688
      1.94849     -0.51486      4.84972         0.001921      0.003737      0.002629
     -2.08997      1.05509     12.22829         0.004170      0.002054     -0.002484
     -5.85429     -1.32374      7.24292         0.003026     -0.001804      0.002654
     -1.75233      5.96008      7.16620         0.002240     -0.007423      0.001104
      3.38500      1.20245      3.38376        -0.000973      0.000352     -0.002733
      3.69265      0.89937      6.61323         0.009344      0.005226     -0.003181
      4.54607      3.39265      6.99024        -0.002476      0.000269     -0.003027
     -4.60405     -1.83829      8.14827         0.001329     -0.003258      0.007053
     -1.87273     -0.24924      8.20343        -0.004355     -0.011317     -0.001653
     -1.86882     -0.30602     11.36438        -0.002874     -0.002474     -0.001085
     -0.66543      5.03295      6.38741         0.001215      0.000476     -0.014111
     -0.60775      1.96458      6.47471         0.006070      0.001332     -0.001546
     -0.56988      1.97007      3.34463         0.002312      0.004026     -0.012227
      0.73199     -1.93581      8.22429         0.002076      0.002600      0.009249
      0.75793     -1.94062     11.43875         0.002505     -0.006639     -0.003681
      0.88300     -4.99804      8.30653        -0.002212      0.005362      0.000738
      2.08977      0.23656      3.39650        -0.003825     -0.003848      0.010545
      4.92810      1.87767      6.46706        -0.001166      0.005494      0.003483
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26480781 eV

  ML energy  without entropy=     -319.26480781  ML energy(sigma->0) =     -319.26480781

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.05298876


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      370  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.47182   -14.25071   -13.38722     1.02575    -1.03754    -0.28867
  in kB     -28.81815   -28.37784   -26.65835     2.04260    -2.06608    -0.57483
  external pressure =      -27.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.51 kB
  Total+kin. 34393.067  371859.130  446313.342  -44942.438  382385.973  -57654.158
  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)
 -----------------------------------------------------------------------------------
      2.12293      0.22945      6.50418        -0.003033     -0.003299     -0.014763
      0.32931     -4.15920      4.76292        -0.019344      0.017494      0.004182
      1.21768     -2.37755      4.79886        -0.047354     -0.098108      0.000578
      0.26756     -1.99416      5.17374        -0.005083      0.008230     -0.000606
      1.42044     -2.43584      3.73108        -0.000647     -0.007978      0.000554
      1.97127     -2.68968      5.51817        -0.006359     -0.000133      0.009322
     -5.02451     -1.76415      9.71826         0.002975     -0.000214     -0.008635
     -4.20867     -3.37747      7.78663        -0.001463      0.003760      0.005790
     -3.33726     -0.86455      7.87173        -0.009011     -0.006018      0.000285
     -1.75998      0.13312      9.79381         0.001883      0.005979     -0.003563
     -1.74663      1.34275      2.43096         0.002974      0.003843     -0.002875
     -1.71612      1.12327      7.34881        -0.008033     -0.000220      0.002494
     -1.04542      1.90230      4.89780        -0.001584     -0.003597     -0.007907
     -0.79044      3.52348      6.97060         0.000306     -0.000331      0.006811
     -0.74001     -1.33948      7.79005         0.005615     -0.002919     -0.005146
     -0.52744     -1.04582     11.89869         0.007077     -0.002451      0.004210
     -4.46811      1.93549      9.64046         0.061352      0.052436      0.004532
      0.72817     -3.49430      7.69457        -0.004573      0.005061     -0.010960
      0.84456      5.57049      6.66184        -0.001316      0.000765      0.002152
      0.77233      1.10527      3.07870        -0.004774      0.005119     -0.005328
      0.88639     -1.86413      9.83260        -0.002713     -0.003128      0.001248
      0.87861      1.42940      6.69156         0.004792     -0.001096      0.005005
      1.48005     -4.92311      9.80661        -0.000469     -0.000467      0.007055
      1.92579     -1.14822      7.52777        -0.003367     -0.002848      0.005748
      1.94914     -0.51241      4.84992         0.010423      0.033051      0.005100
     -2.08995      1.05518     12.22816         0.004569      0.003019     -0.003958
     -5.85428     -1.32372      7.24294         0.003141     -0.001412      0.002830
     -1.75241      5.96002      7.16643         0.001531     -0.007795      0.003189
      3.38515      1.20275      3.38307         0.000491      0.004275     -0.011571
      3.69274      0.89943      6.61357         0.010367      0.005917      0.000870
      4.54611      3.39268      6.99025        -0.002037      0.000635     -0.002943
     -4.60405     -1.83831      8.14830         0.001268     -0.003536      0.007370
     -1.87270     -0.24924      8.20343        -0.004003     -0.011456     -0.001727
     -1.86882     -0.30605     11.36441        -0.002808     -0.002936     -0.000729
     -0.66552      5.03303      6.38752         0.000293      0.001379     -0.012873
     -0.60765      1.96455      6.47469         0.007226      0.001019     -0.001706
     -0.56976      1.97001      3.34461         0.003782      0.003299     -0.012450
      0.73206     -1.93572      8.22430         0.002849      0.003543      0.009287
      0.75794     -1.94063     11.43876         0.002721     -0.006709     -0.003547
      0.88295     -4.99806      8.30654        -0.002724      0.005153      0.000735
      2.08979      0.23670      3.39713        -0.003407     -0.002349      0.018158
      4.92807      1.87764      6.46709        -0.001532      0.005025      0.003781
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26549789 eV

  ML energy  without entropy=     -319.26549789  ML energy(sigma->0) =     -319.26549789

      MLFF:  cpu time      0.0112: real time      0.0233
     LOOP+:  cpu time      0.0112: real time      0.0233

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10894000
    curvature along the dimer direction:  -12.5489
    trial alpha (deg):    2.4356


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      371  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.50100   -14.27638   -13.38821     0.99598    -1.03787    -0.29015
  in kB     -28.87627   -28.42897   -26.66033     1.98332    -2.06674    -0.57778
  external pressure =      -27.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283464.04 kB
  total pressure  = 283436.05 kB
  Total+kin. 31680.442  376904.592  441723.111  -37934.698  384222.578  -49938.940
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12294      0.22944      6.50418        -0.003167     -0.003461     -0.015096
      0.32948     -4.15897      4.76289        -0.057019     -0.018873      0.003854
      1.21759     -2.37750      4.79896        -0.044285     -0.099923     -0.002330
      0.26754     -1.99407      5.17378        -0.007209      0.008841      0.000310
      1.42040     -2.43589      3.73116        -0.000965     -0.007250      0.001323
      1.97125     -2.68963      5.51818        -0.006667     -0.000011      0.009767
     -5.02451     -1.76415      9.71826         0.002983     -0.000386     -0.008692
     -4.20866     -3.37747      7.78663        -0.001490      0.003665      0.005816
     -3.33726     -0.86457      7.87172        -0.008869     -0.005938      0.000260
     -1.75996      0.13310      9.79380         0.001991      0.006038     -0.003580
     -1.74663      1.34275      2.43096         0.003011      0.003831     -0.002861
     -1.71612      1.12326      7.34880        -0.008086     -0.000087      0.002593
     -1.04542      1.90230      4.89780        -0.001654     -0.003555     -0.007840
     -0.79043      3.52348      6.97060         0.000091     -0.000464      0.007076
     -0.74001     -1.33949      7.79004         0.005600     -0.002917     -0.005182
     -0.52743     -1.04582     11.89869         0.007076     -0.002426      0.004232
     -4.46818      1.93531      9.64037         0.098586      0.088643      0.005459
      0.72816     -3.49430      7.69459        -0.004511      0.005084     -0.011237
      0.84456      5.57049      6.66184        -0.001215      0.000772      0.002177
      0.77233      1.10526      3.07872        -0.005178      0.005355     -0.005327
      0.88639     -1.86413      9.83260        -0.002723     -0.003091      0.001184
      0.87862      1.42939      6.69155         0.004569     -0.000976      0.005046
      1.48005     -4.92312      9.80661        -0.000442     -0.000499      0.006990
      1.92580     -1.14824      7.52775        -0.003485     -0.002914      0.005979
      1.94915     -0.51247      4.84992         0.010636      0.034265      0.004796
     -2.08994      1.05517     12.22817         0.004580      0.003137     -0.004009
     -5.85428     -1.32371      7.24294         0.003111     -0.001488      0.002790
     -1.75240      5.96003      7.16640         0.001400     -0.008066      0.003260
      3.38513      1.20275      3.38306         0.000978      0.004465     -0.011467
      3.69273      0.89943      6.61356         0.010589      0.006031      0.000891
      4.54611      3.39268      6.99025        -0.002019      0.000645     -0.002955
     -4.60405     -1.83831      8.14830         0.001259     -0.003510      0.007374
     -1.87270     -0.24925      8.20342        -0.004124     -0.011546     -0.001728
     -1.86882     -0.30605     11.36441        -0.002875     -0.003119     -0.000756
     -0.66551      5.03303      6.38751         0.000385      0.001622     -0.013086
     -0.60765      1.96455      6.47469         0.007639      0.000750     -0.002019
     -0.56976      1.97001      3.34461         0.003992      0.003219     -0.012502
      0.73205     -1.93573      8.22429         0.003038      0.003765      0.009416
      0.75794     -1.94063     11.43876         0.002771     -0.006719     -0.003525
      0.88296     -4.99806      8.30653        -0.003111      0.004834      0.000835
      2.08980      0.23669      3.39712        -0.003536     -0.002736      0.018909
      4.92807      1.87764      6.46709        -0.001654      0.004995      0.003854
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26546900 eV

  ML energy  without entropy=     -319.26546900  ML energy(sigma->0) =     -319.26546900

      MLFF:  cpu time      0.0159: real time      0.0162
     LOOP+:  cpu time      0.0159: real time      0.0162

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.13269034
    alpha smaller than MINROT, no rotation 


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      372  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.51436   -14.17245   -13.32732     1.06193    -1.06305    -0.37760
  in kB     -28.90286   -28.22200   -26.53908     2.11465    -2.11688    -0.75193
  external pressure =      -27.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.58 kB
  Total+kin. 34392.982  371859.286  446313.461  -44942.366  382385.922  -57654.335
  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)
 -----------------------------------------------------------------------------------
      2.12248      0.22931      6.50435         0.035373     -0.006483      0.012479
      0.32867     -4.16167      4.76205        -0.054336     -0.050223      0.003647
      1.22080     -2.36877      4.79962        -0.016849     -0.001289     -0.003466
      0.26695     -1.99306      5.17356         0.004871      0.001626     -0.005276
      1.42057     -2.43669      3.73184         0.003520      0.002872      0.007174
      1.97052     -2.68833      5.51943        -0.002063      0.003864      0.008394
     -5.02441     -1.76437      9.71792        -0.003948     -0.001560      0.010881
     -4.20860     -3.37731      7.78690         0.005497     -0.002922      0.002358
     -3.33793     -0.86557      7.87125         0.043162      0.021282      0.005648
     -1.75955      0.13302      9.79361        -0.001595     -0.000011     -0.004372
     -1.74651      1.34319      2.43034         0.013218      0.005748      0.005382
     -1.71638      1.12260      7.34847         0.008560      0.005686     -0.008013
     -1.04522      1.90206      4.89729         0.004568     -0.000481      0.008216
     -0.79011      3.52315      6.97098         0.006475      0.011578     -0.004330
     -0.73984     -1.33942      7.78969         0.012768     -0.010448     -0.003007
     -0.52707     -1.04588     11.89892        -0.012767      0.005009     -0.007669
     -4.46998      1.93402      9.64139         0.057683      0.055019      0.004141
      0.72745     -3.49418      7.69437        -0.002815      0.015398     -0.004650
      0.84476      5.57105      6.66173        -0.029254     -0.019470     -0.001507
      0.77224      1.10518      3.07915         0.014585     -0.009525     -0.000235
      0.88625     -1.86461      9.83214        -0.000920     -0.002666      0.040741
      0.87896      1.42895      6.69105         0.003331      0.001909      0.001669
      1.47979     -4.92313      9.80721        -0.003437      0.003915     -0.045146
      1.92556     -1.14831      7.52871         0.017296      0.022653     -0.016710
      1.94844     -0.51504      4.84962        -0.000087     -0.003834      0.023469
     -2.08944      1.05508     12.22815        -0.013446      0.022592      0.014941
     -5.85400     -1.32381      7.24291        -0.003177     -0.015611      0.000934
     -1.75181      5.95933      7.16624        -0.006447      0.018671      0.024536
      3.38471      1.20230      3.38352         0.010482      0.006786      0.000356
      3.69338      0.89982      6.61291        -0.045041     -0.026271     -0.001598
      4.54571      3.39256      6.99004        -0.005043      0.004828      0.002339
     -4.60364     -1.83853      8.14905        -0.033211     -0.003679     -0.036367
     -1.87265     -0.24997      8.20333        -0.026260      0.000744     -0.007130
     -1.86934     -0.30588     11.36436         0.041953     -0.006926     -0.001916
     -0.66533      5.03273      6.38658         0.008260     -0.003500      0.020834
     -0.60713      1.96451      6.47460        -0.026619     -0.010674     -0.005912
     -0.56943      1.97037      3.34407        -0.019678     -0.004685     -0.006269
      0.73223     -1.93546      8.22506        -0.021876     -0.018096     -0.024923
      0.75786     -1.94117     11.43849         0.014804      0.018637      0.010036
      0.88264     -4.99744      8.30619         0.014580     -0.016370      0.017842
      2.08967      0.23647      3.39752        -0.003970     -0.015920     -0.048697
      4.92804      1.87811      6.46691         0.011852      0.001827      0.011176
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26467558 eV

  ML energy  without entropy=     -319.26467558  ML energy(sigma->0) =     -319.26467558

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.07982217


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      373  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.46553   -14.20850   -13.35666     1.05990    -1.03286    -0.31219
  in kB     -28.80563   -28.29380   -26.59751     2.11060    -2.05677    -0.62166
  external pressure =      -27.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.57 kB
  Total+kin. 34393.080  371859.214  446313.403  -44942.370  382385.982  -57654.205
  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)
 -----------------------------------------------------------------------------------
      2.12280      0.22943      6.50467         0.008624     -0.003831     -0.000927
      0.32863     -4.16211      4.76230        -0.038988     -0.034233     -0.000012
      1.22086     -2.36934      4.79931        -0.008454      0.000033      0.000389
      0.26739     -1.99380      5.17374        -0.001585      0.004967     -0.002099
      1.42049     -2.43598      3.73151         0.001531     -0.002416      0.003693
      1.97116     -2.68894      5.51854        -0.003207      0.004252      0.008719
     -5.02448     -1.76425      9.71814         0.000742     -0.001154     -0.002916
     -4.20863     -3.37745      7.78672         0.000756      0.001455      0.004897
     -3.33742     -0.86496      7.87153         0.007260      0.001338      0.001392
     -1.75980      0.13300      9.79374         0.001208      0.003385     -0.003848
     -1.74661      1.34285      2.43077         0.005912      0.004052     -0.000410
     -1.71612      1.12298      7.34863        -0.002042      0.000686     -0.001523
     -1.04535      1.90223      4.89765         0.000379     -0.002577     -0.002964
     -0.79027      3.52339      6.97071         0.002871      0.003367      0.003394
     -0.73995     -1.33945      7.78994         0.007968     -0.004835     -0.004292
     -0.52733     -1.04585     11.89876         0.000851     -0.000245      0.000588
     -4.47004      1.93388      9.64066         0.044372      0.041741      0.004894
      0.72791     -3.49429      7.69466        -0.004472      0.007913     -0.007458
      0.84461      5.57067      6.66182        -0.009939     -0.005238      0.001208
      0.77230      1.10514      3.07913         0.001043     -0.000496     -0.000351
      0.88635     -1.86427      9.83245        -0.002061     -0.002906      0.013187
      0.87874      1.42917      6.69116         0.004546     -0.001178      0.001163
      1.47995     -4.92315      9.80680        -0.001629      0.000468     -0.008651
      1.92572     -1.14825      7.52808         0.002868      0.005199     -0.000425
      1.94848     -0.51492      4.84969         0.001311      0.001442      0.008956
     -2.08981      1.05509     12.22825        -0.001193      0.008304      0.002822
     -5.85420     -1.32376      7.24292         0.001141     -0.006006      0.002131
     -1.75217      5.95985      7.16621        -0.000405      0.000534      0.008249
      3.38491      1.20240      3.38368         0.002514      0.002310     -0.001794
      3.69287      0.89951      6.61314        -0.007211     -0.004356     -0.002702
      4.54596      3.39263      6.99018        -0.003255      0.001655     -0.001397
     -4.60392     -1.83836      8.14851        -0.009173     -0.003373     -0.006145
     -1.87270     -0.24947      8.20340        -0.011025     -0.007656     -0.003322
     -1.86898     -0.30598     11.36438         0.010762     -0.003844     -0.001330
     -0.66540      5.03289      6.38716         0.003359     -0.000736     -0.003491
     -0.60756      1.96456      6.47467        -0.003880     -0.002328     -0.002874
     -0.56974      1.97016      3.34446        -0.004374      0.001377     -0.010415
      0.73206     -1.93570      8.22452        -0.005198     -0.003694     -0.001114
      0.75791     -1.94079     11.43867         0.006251      0.001047      0.000492
      0.88289     -4.99786      8.30643         0.002904     -0.001247      0.005946
      2.08974      0.23653      3.39681        -0.003872     -0.007552     -0.007475
      4.92808      1.87780      6.46702         0.002789      0.004375      0.005815
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26483686 eV

  ML energy  without entropy=     -319.26483686  ML energy(sigma->0) =     -319.26483686

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.06111629


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      374  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.49325   -14.23498   -13.37437     1.02658    -1.05073    -0.31733
  in kB     -28.86083   -28.34653   -26.63276     2.04425    -2.09235    -0.63191
  external pressure =      -27.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.52 kB
  Total+kin. 34393.025  371859.161  446313.367  -44942.436  382385.947  -57654.215
  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)
 -----------------------------------------------------------------------------------
      2.12280      0.22940      6.50404         0.008666     -0.004445     -0.008910
      0.32933     -4.15901      4.76281        -0.026044      0.010504      0.005835
      1.21765     -2.37731      4.79900        -0.051032     -0.098665     -0.001026
      0.26737     -1.99384      5.17366        -0.002270      0.006744     -0.002008
      1.42048     -2.43615      3.73122         0.000254     -0.005666      0.001948
      1.97099     -2.68941      5.51856        -0.005838     -0.000298      0.009183
     -5.02447     -1.76420      9.71817         0.000936     -0.000394     -0.002618
     -4.20865     -3.37741      7.78671         0.000608      0.001846      0.004680
     -3.33748     -0.86482      7.87161         0.006674      0.002686      0.002159
     -1.75987      0.13313      9.79375         0.000658      0.004495     -0.003795
     -1.74659      1.34290      2.43078         0.006165      0.004584     -0.000345
     -1.71624      1.12310      7.34874        -0.003393      0.001969     -0.000349
     -1.04536      1.90223      4.89764         0.000246     -0.002681     -0.003015
     -0.79037      3.52338      6.97072         0.001881      0.003261      0.003437
     -0.73997     -1.33947      7.78994         0.007707     -0.005370     -0.004585
     -0.52732     -1.04584     11.89876         0.001105     -0.000142      0.000596
     -4.46808      1.93556      9.64078         0.067148      0.058236      0.004187
      0.72797     -3.49425      7.69444        -0.003847      0.008330     -0.009726
      0.84462      5.57066      6.66181        -0.009747     -0.005444      0.000963
      0.77230      1.10530      3.07871         0.001142      0.001177     -0.005283
      0.88634     -1.86428      9.83246        -0.002217     -0.003021      0.013243
      0.87871      1.42931      6.69151         0.004272      0.000249      0.005235
      1.47998     -4.92310      9.80679        -0.001272      0.001035     -0.008894
      1.92572     -1.14825      7.52804         0.002930      0.004775     -0.001363
      1.94912     -0.51246      4.84990         0.009804      0.030719      0.011472
     -2.08979      1.05518     12.22812        -0.000792      0.009267      0.001346
     -5.85419     -1.32373      7.24293         0.001255     -0.005614      0.002307
     -1.75225      5.95979      7.16644        -0.001110      0.000139      0.010308
      3.38506      1.20270      3.38300         0.003980      0.006234     -0.010638
      3.69296      0.89957      6.61347        -0.006181     -0.003663      0.001347
      4.54600      3.39266      6.99019        -0.002816      0.002020     -0.001313
     -4.60393     -1.83838      8.14854        -0.009232     -0.003650     -0.005827
     -1.87268     -0.24946      8.20340        -0.010674     -0.007791     -0.003395
     -1.86898     -0.30601     11.36441         0.010830     -0.004305     -0.000972
     -0.66549      5.03297      6.38727         0.002436      0.000167     -0.002254
     -0.60746      1.96453      6.47465        -0.002733     -0.002610     -0.003026
     -0.56962      1.97011      3.34444        -0.002904      0.000651     -0.010636
      0.73213     -1.93562      8.22453        -0.004428     -0.002750     -0.001073
      0.75792     -1.94079     11.43868         0.006467      0.000977      0.000626
      0.88284     -4.99787      8.30643         0.002383     -0.001456      0.005943
      2.08976      0.23668      3.39744        -0.003447     -0.006010      0.000127
      4.92805      1.87777      6.46705         0.002428      0.003910      0.006109
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26551515 eV

  ML energy  without entropy=     -319.26551515  ML energy(sigma->0) =     -319.26551515

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.11108576
    curvature along the dimer direction:  -12.5466
    trial alpha (deg):    2.4294


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      375  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.52229   -14.26057   -13.37571     0.99685    -1.05100    -0.31875
  in kB     -28.91865   -28.39747   -26.63543     1.98505    -2.09289    -0.63474
  external pressure =      -27.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283465.23 kB
  total pressure  = 283437.25 kB
  Total+kin. 31682.213  376966.587  441662.939  -37860.523  384223.010  -49901.846
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12280      0.22939      6.50404         0.008557     -0.004613     -0.009219
      0.32949     -4.15878      4.76279        -0.063610     -0.025766      0.005528
      1.21756     -2.37725      4.79910        -0.047892     -0.100490     -0.004243
      0.26735     -1.99375      5.17371        -0.004436      0.007373     -0.001064
      1.42043     -2.43619      3.73130        -0.000114     -0.004930      0.002962
      1.97097     -2.68936      5.51857        -0.006126     -0.000188      0.009662
     -5.02447     -1.76420      9.71817         0.000946     -0.000569     -0.002686
     -4.20865     -3.37741      7.78671         0.000583      0.001751      0.004707
     -3.33748     -0.86483      7.87160         0.006822      0.002770      0.002133
     -1.75986      0.13311      9.79375         0.000766      0.004554     -0.003806
     -1.74659      1.34290      2.43077         0.006210      0.004574     -0.000326
     -1.71623      1.12309      7.34873        -0.003440      0.002115     -0.000259
     -1.04536      1.90223      4.89764         0.000180     -0.002637     -0.002942
     -0.79036      3.52338      6.97072         0.001664      0.003153      0.003707
     -0.73997     -1.33948      7.78993         0.007687     -0.005366     -0.004619
     -0.52732     -1.04584     11.89876         0.001107     -0.000118      0.000618
     -4.46815      1.93538      9.64069         0.104273      0.094344      0.005093
      0.72796     -3.49425      7.69446        -0.003789      0.008351     -0.010004
      0.84462      5.57066      6.66180        -0.009646     -0.005439      0.000989
      0.77230      1.10528      3.07873         0.000735      0.001417     -0.005283
      0.88634     -1.86428      9.83246        -0.002227     -0.002984      0.013185
      0.87871      1.42930      6.69150         0.004012      0.000392      0.005272
      1.47998     -4.92311      9.80679        -0.001246      0.001003     -0.008980
      1.92572     -1.14827      7.52803         0.002815      0.004716     -0.001132
      1.94914     -0.51252      4.84989         0.010025      0.031979      0.011066
     -2.08978      1.05517     12.22812        -0.000790      0.009395      0.001305
     -5.85419     -1.32373      7.24293         0.001227     -0.005691      0.002268
     -1.75224      5.95981      7.16641        -0.001269     -0.000062      0.010447
      3.38504      1.20271      3.38299         0.004471      0.006431     -0.010531
      3.69296      0.89957      6.61346        -0.005976     -0.003555      0.001365
      4.54600      3.39266      6.99019        -0.002797      0.002035     -0.001325
     -4.60393     -1.83838      8.14854        -0.009248     -0.003626     -0.005821
     -1.87268     -0.24947      8.20339        -0.010794     -0.007888     -0.003398
     -1.86898     -0.30601     11.36441         0.010762     -0.004493     -0.001006
     -0.66548      5.03296      6.38726         0.002550      0.000403     -0.002478
     -0.60746      1.96453      6.47466        -0.002296     -0.002937     -0.003344
     -0.56962      1.97010      3.34444        -0.002708      0.000573     -0.010690
      0.73213     -1.93562      8.22453        -0.004234     -0.002524     -0.000951
      0.75792     -1.94079     11.43868         0.006516      0.000965      0.000649
      0.88285     -4.99787      8.30643         0.002030     -0.001771      0.006045
      2.08977      0.23667      3.39743        -0.003594     -0.006521      0.000913
      4.92805      1.87777      6.46704         0.002297      0.003874      0.006193
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26548248 eV

  ML energy  without entropy=     -319.26548248  ML energy(sigma->0) =     -319.26548248

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.14071145
    alpha smaller than MINROT, no rotation 


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      376  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.43707   -14.09176   -13.31891     1.14773    -1.06275    -0.37870
  in kB     -28.74895   -28.06133   -26.52233     2.28551    -2.11628    -0.75413
  external pressure =      -27.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.69 kB
  Total+kin. 34393.136  371859.446  446313.478  -44942.195  382385.923  -57654.337
  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)
 -----------------------------------------------------------------------------------
      2.12246      0.22922      6.50422         0.041084     -0.006399      0.018414
      0.32821     -4.16195      4.76194         0.051442      0.051534      0.007468
      1.22072     -2.36844      4.79975        -0.014447     -0.000518     -0.002536
      0.26676     -1.99271      5.17347         0.005503      0.000722     -0.006074
      1.42062     -2.43700      3.73201         0.003969      0.004565      0.008250
      1.97023     -2.68802      5.51990        -0.004154      0.003819      0.005922
     -5.02437     -1.76443      9.71780        -0.006288     -0.001004      0.016095
     -4.20857     -3.37724      7.78704         0.007411     -0.004954     -0.000121
     -3.33804     -0.86580      7.87116         0.047598      0.023934      0.006572
     -1.75943      0.13307      9.79351        -0.003212     -0.002595     -0.003062
     -1.74639      1.34337      2.43016         0.011769      0.004822      0.004197
     -1.71651      1.12246      7.34839         0.012038      0.005361     -0.009544
     -1.04517      1.90196      4.89711         0.006246      0.000727      0.010601
     -0.79001      3.52310      6.97113         0.007655      0.012544     -0.008676
     -0.73971     -1.33947      7.78954         0.008462     -0.008698     -0.001637
     -0.52695     -1.04589     11.89899        -0.015780      0.005818     -0.009933
     -4.46944      1.93457      9.64174        -0.048838     -0.048170      0.001116
      0.72721     -3.49405      7.69417        -0.001517      0.012124     -0.001435
      0.84470      5.57114      6.66171        -0.027772     -0.019666     -0.002921
      0.77223      1.10520      3.07916         0.018093     -0.012166     -0.000643
      0.88618     -1.86479      9.83217        -0.000172     -0.002339      0.042354
      0.87911      1.42885      6.69101        -0.000076      0.004003      0.001162
      1.47970     -4.92311      9.80726        -0.002955      0.005706     -0.049993
      1.92553     -1.14827      7.52895         0.020035      0.025795     -0.019358
      1.94843     -0.51510      4.84970        -0.001252     -0.007135      0.024147
     -2.08930      1.05518     12.22815        -0.015952      0.022433      0.015689
     -5.85391     -1.32390      7.24293        -0.005934     -0.017142     -0.000700
     -1.75167      5.95913      7.16635        -0.007099      0.021203      0.025497
      3.38465      1.20229      3.38344         0.010156      0.006083      0.001281
      3.69350      0.89989      6.61279        -0.050228     -0.029281     -0.001080
      4.54557      3.39256      6.98996        -0.005151      0.005497      0.004642
     -4.60364     -1.83864      8.14919        -0.035696     -0.001561     -0.044805
     -1.87277     -0.25027      8.20326        -0.022631      0.007244     -0.008947
     -1.86936     -0.30589     11.36434         0.046445     -0.004879     -0.001073
     -0.66526      5.03266      6.38631         0.005621     -0.005077      0.031908
     -0.60701      1.96446      6.47454        -0.031750     -0.013583     -0.005641
     -0.56936      1.97048      3.34379        -0.020087     -0.007477      0.002156
      0.73224     -1.93541      8.22526        -0.022336     -0.020382     -0.032076
      0.75791     -1.94131     11.43843         0.014452      0.024994      0.015693
      0.88257     -4.99729      8.30616         0.015578     -0.018502      0.016303
      2.08959      0.23635      3.39770        -0.000729     -0.014129     -0.058351
      4.92806      1.87828      6.46693         0.010500     -0.003270      0.009141
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26462657 eV

  ML energy  without entropy=     -319.26462657  ML energy(sigma->0) =     -319.26462657

      MLFF:  cpu time      0.0099: real time      0.0218
     LOOP+:  cpu time      0.0099: real time      0.0218

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.07319719


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      377  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.46069   -14.18843   -13.35021     1.07502    -1.03800    -0.32364
  in kB     -28.79598   -28.25383   -26.58466     2.14071    -2.06699    -0.64447
  external pressure =      -27.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.59 kB
  Total+kin. 34393.089  371859.254  446313.415  -44942.340  382385.972  -57654.228
  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)
 -----------------------------------------------------------------------------------
      2.12274      0.22939      6.50459         0.014231     -0.004272      0.002408
      0.32856     -4.16208      4.76224        -0.023417     -0.019471      0.001299
      1.22083     -2.36918      4.79938        -0.009490     -0.000060     -0.000110
      0.26728     -1.99361      5.17369        -0.000365      0.004235     -0.002785
      1.42051     -2.43616      3.73160         0.001954     -0.001213      0.004472
      1.97100     -2.68879      5.51878        -0.003367      0.004178      0.008240
     -5.02446     -1.76428      9.71808        -0.000466     -0.001130      0.000356
     -4.20862     -3.37741      7.78677         0.001903      0.000350      0.004032
     -3.33753     -0.86510      7.87147         0.014214      0.005232      0.002289
     -1.75973      0.13302      9.79370         0.000446      0.002354     -0.003713
     -1.74657      1.34294      2.43066         0.006922      0.004185      0.000384
     -1.71619      1.12289      7.34859         0.000391      0.001495     -0.002910
     -1.04532      1.90219      4.89756         0.001392     -0.002007     -0.000622
     -0.79023      3.52334      6.97078         0.003696      0.004952      0.001313
     -0.73990     -1.33945      7.78987         0.008051     -0.005501     -0.003835
     -0.52727     -1.04585     11.89880        -0.002024      0.000805     -0.001229
     -4.46994      1.93400      9.64085         0.028323      0.026267      0.004220
      0.72779     -3.49425      7.69458        -0.003963      0.008638     -0.006419
      0.84463      5.57075      6.66180        -0.013011     -0.007724      0.000496
      0.77229      1.10515      3.07914         0.003983     -0.002508     -0.000403
      0.88632     -1.86436      9.83241        -0.001736     -0.002807      0.018202
      0.87880      1.42912      6.69113         0.003751     -0.000285      0.001164
      1.47991     -4.92315      9.80688        -0.001862      0.001371     -0.015782
      1.92569     -1.14826      7.52823         0.005827      0.008752     -0.003690
      1.94847     -0.51495      4.84969         0.000869     -0.000033      0.011572
     -2.08972      1.05510     12.22823        -0.003741      0.010744      0.005045
     -5.85415     -1.32379      7.24292        -0.000080     -0.007928      0.001642
     -1.75208      5.95973      7.16624        -0.001560      0.004108      0.011232
      3.38487      1.20238      3.38364         0.003834      0.002962     -0.001264
      3.69298      0.89958      6.61307        -0.014638     -0.008656     -0.002423
      4.54589      3.39261      6.99014        -0.003581      0.002316     -0.000357
     -4.60388     -1.83841      8.14863        -0.013747     -0.003056     -0.012806
     -1.87271     -0.24960      8.20337        -0.013029     -0.005087     -0.004294
     -1.86905     -0.30596     11.36437         0.016919     -0.004030     -0.001283
     -0.66538      5.03285      6.38701         0.003749     -0.001487      0.002610
     -0.60747      1.96454      6.47465        -0.008692     -0.004274     -0.003351
     -0.56968      1.97021      3.34435        -0.007083     -0.000149     -0.008246
      0.73209     -1.93565      8.22465        -0.008149     -0.006572     -0.006439
      0.75791     -1.94088     11.43863         0.007667      0.005176      0.003115
      0.88283     -4.99776      8.30638         0.005094     -0.004224      0.007734
      2.08972      0.23650      3.39697        -0.003332     -0.008701     -0.016250
      4.92808      1.87789      6.46700         0.004116      0.003055      0.006385
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26484559 eV

  ML energy  without entropy=     -319.26484559  ML energy(sigma->0) =     -319.26484559

      MLFF:  cpu time      0.0098: real time      0.0150
     LOOP+:  cpu time      0.0098: real time      0.0150

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.03885769


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      378  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.48839   -14.21477   -13.36778     1.04171    -1.05585    -0.32882
  in kB     -28.85115   -28.30627   -26.61965     2.07439    -2.10255    -0.65478
  external pressure =      -27.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.54 kB
  Total+kin. 34393.034  371859.201  446313.380  -44942.406  382385.936  -57654.238
  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)
 -----------------------------------------------------------------------------------
      2.12274      0.22936      6.50396         0.014265     -0.004884     -0.005577
      0.32925     -4.15898      4.76275        -0.010505      0.025280      0.007191
      1.21763     -2.37715      4.79908        -0.052065     -0.098726     -0.001487
      0.26726     -1.99365      5.17361        -0.001052      0.005996     -0.002701
      1.42050     -2.43632      3.73131         0.000693     -0.004460      0.002661
      1.97083     -2.68925      5.51879        -0.005989     -0.000375      0.008704
     -5.02445     -1.76423      9.71811        -0.000272     -0.000369      0.000655
     -4.20864     -3.37738      7.78677         0.001755      0.000740      0.003815
     -3.33759     -0.86496      7.87154         0.013628      0.006579      0.003056
     -1.75981      0.13314      9.79371        -0.000105      0.003465     -0.003660
     -1.74655      1.34299      2.43067         0.007174      0.004717      0.000449
     -1.71630      1.12301      7.34870        -0.000963      0.002777     -0.001735
     -1.04533      1.90218      4.89755         0.001258     -0.002111     -0.000673
     -0.79032      3.52333      6.97079         0.002706      0.004845      0.001356
     -0.73993     -1.33948      7.78987         0.007791     -0.006036     -0.004127
     -0.52725     -1.04584     11.89880        -0.001770      0.000908     -0.001221
     -4.46798      1.93567      9.64096         0.051113      0.042723      0.003490
      0.72785     -3.49421      7.69436        -0.003336      0.009055     -0.008685
      0.84464      5.57074      6.66179        -0.012819     -0.007929      0.000250
      0.77229      1.10531      3.07871         0.004082     -0.000833     -0.005337
      0.88631     -1.86437      9.83241        -0.001891     -0.002922      0.018259
      0.87878      1.42925      6.69149         0.003480      0.001141      0.005239
      1.47994     -4.92310      9.80687        -0.001504      0.001938     -0.016024
      1.92569     -1.14825      7.52820         0.005889      0.008325     -0.004624
      1.94911     -0.51249      4.84990         0.009359      0.029226      0.014106
     -2.08970      1.05519     12.22810        -0.003340      0.011706      0.003567
     -5.85414     -1.32376      7.24294         0.000034     -0.007536      0.001818
     -1.75216      5.95967      7.16646        -0.002263      0.003704      0.013277
      3.38501      1.20268      3.38295         0.005301      0.006887     -0.010110
      3.69307      0.89963      6.61341        -0.013605     -0.007962      0.001626
      4.54593      3.39265      6.99015        -0.003141      0.002681     -0.000272
     -4.60388     -1.83843      8.14866        -0.013805     -0.003332     -0.012489
     -1.87269     -0.24960      8.20337        -0.012679     -0.005222     -0.004366
     -1.86905     -0.30600     11.36440         0.016988     -0.004491     -0.000923
     -0.66546      5.03293      6.38712         0.002824     -0.000584      0.003846
     -0.60736      1.96451      6.47463        -0.007549     -0.004540     -0.003499
     -0.56956      1.97016      3.34433        -0.005614     -0.000874     -0.008466
      0.73216     -1.93557      8.22466        -0.007380     -0.005628     -0.006397
      0.75792     -1.94088     11.43864         0.007883      0.005107      0.003248
      0.88279     -4.99777      8.30638         0.004569     -0.004434      0.007732
      2.08974      0.23664      3.39760        -0.002904     -0.007143     -0.008650
      4.92805      1.87785      6.46703         0.003758      0.002592      0.006677
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26551473 eV

  ML energy  without entropy=     -319.26551473  ML energy(sigma->0) =     -319.26551473

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.11162361
    curvature along the dimer direction:  -12.5437
    trial alpha (deg):    2.4319


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      379  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.51743   -14.24036   -13.36930     1.01192    -1.05610    -0.33021
  in kB     -28.90898   -28.35724   -26.62266     2.01507    -2.10304    -0.65756
  external pressure =      -27.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283468.93 kB
  total pressure  = 283440.96 kB
  Total+kin. 31742.881  376987.393  441592.617  -37833.827  384191.318  -49882.813
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12274      0.22935      6.50396         0.014168     -0.005054     -0.005874
      0.32942     -4.15875      4.76273        -0.048129     -0.011056      0.006891
      1.21754     -2.37709      4.79918        -0.048883     -0.100566     -0.004876
      0.26724     -1.99356      5.17366        -0.003242      0.006641     -0.001740
      1.42046     -2.43637      3.73138         0.000296     -0.003720      0.003813
      1.97081     -2.68920      5.51880        -0.006270     -0.000268      0.009199
     -5.02445     -1.76423      9.71811        -0.000261     -0.000546      0.000583
     -4.20864     -3.37738      7.78676         0.001731      0.000646      0.003841
     -3.33758     -0.86498      7.87154         0.013778      0.006664      0.003031
     -1.75979      0.13312      9.79371         0.000003      0.003522     -0.003668
     -1.74655      1.34299      2.43067         0.007223      0.004707      0.000469
     -1.71630      1.12300      7.34869        -0.001005      0.002931     -0.001650
     -1.04533      1.90218      4.89755         0.001194     -0.002065     -0.000596
     -0.79032      3.52333      6.97079         0.002488      0.004751      0.001630
     -0.73993     -1.33949      7.78986         0.007769     -0.006032     -0.004160
     -0.52725     -1.04585     11.89880        -0.001767      0.000931     -0.001198
     -4.46805      1.93549      9.64087         0.088298      0.078894      0.004386
      0.72784     -3.49421      7.69438        -0.003281      0.009076     -0.008962
      0.84464      5.57074      6.66178        -0.012719     -0.007926      0.000278
      0.77229      1.10529      3.07873         0.003677     -0.000594     -0.005336
      0.88631     -1.86437      9.83241        -0.001902     -0.002886      0.018203
      0.87878      1.42924      6.69147         0.003203      0.001294      0.005275
      1.47994     -4.92310      9.80686        -0.001479      0.001905     -0.016117
      1.92569     -1.14827      7.52818         0.005775      0.008272     -0.004395
      1.94913     -0.51256      4.84990         0.009584      0.030503      0.013661
     -2.08969      1.05519     12.22811        -0.003343      0.011838      0.003532
     -5.85414     -1.32376      7.24294         0.000007     -0.007613      0.001779
     -1.75215      5.95968      7.16643        -0.002437      0.003536      0.013451
      3.38500      1.20269      3.38295         0.005789      0.007084     -0.010002
      3.69307      0.89963      6.61340        -0.013410     -0.007859      0.001642
      4.54593      3.39265      6.99015        -0.003123      0.002700     -0.000286
     -4.60388     -1.83843      8.14865        -0.013824     -0.003310     -0.012481
     -1.87269     -0.24961      8.20337        -0.012799     -0.005319     -0.004369
     -1.86904     -0.30600     11.36440         0.016919     -0.004679     -0.000963
     -0.66546      5.03292      6.38711         0.002951     -0.000351      0.003614
     -0.60737      1.96452      6.47463        -0.007102     -0.004897     -0.003820
     -0.56956      1.97016      3.34433        -0.005425     -0.000951     -0.008521
      0.73216     -1.93557      8.22466        -0.007185     -0.005402     -0.006278
      0.75792     -1.94088     11.43864         0.007933      0.005093      0.003272
      0.88279     -4.99778      8.30638         0.004233     -0.004746      0.007834
      2.08974      0.23664      3.39758        -0.003058     -0.007703     -0.007858
      4.92805      1.87785      6.46703         0.003626      0.002556      0.006767
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26549214 eV

  ML energy  without entropy=     -319.26549214  ML energy(sigma->0) =     -319.26549214

      MLFF:  cpu time      0.0116: real time      0.0121
     LOOP+:  cpu time      0.0116: real time      0.0121

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.11849049
    alpha smaller than MINROT, no rotation 


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      380  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.13296   -14.03909   -13.38695     1.30788    -0.96302    -0.14964
  in kB     -28.14337   -27.95645   -26.65781     2.60443    -1.91770    -0.29799
  external pressure =      -27.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.88 kB
  Total+kin. 34393.742  371859.551  446313.342  -44941.876  382386.121  -57653.881
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12357      0.22914      6.50475        -0.030510      0.003549     -0.003353
      0.32714     -4.16338      4.76228         0.311027      0.304108      0.008981
      1.22044     -2.36876      4.79940         0.023795      0.004506      0.013765
      0.26725     -1.99334      5.17353        -0.013996      0.007271      0.000871
      1.42063     -2.43624      3.73188         0.000392     -0.003223      0.000827
      1.97079     -2.68850      5.51929        -0.016522      0.005290     -0.003517
     -5.02449     -1.76436      9.71809        -0.000101      0.002053     -0.013527
     -4.20851     -3.37739      7.78702        -0.000528      0.000307     -0.002769
     -3.33671     -0.86482      7.87159        -0.061157     -0.035367     -0.004036
     -1.75970      0.13315      9.79348         0.000118     -0.002133      0.003666
     -1.74616      1.34320      2.43067        -0.018942     -0.006348     -0.020030
     -1.71617      1.12296      7.34841        -0.010013     -0.012200      0.006426
     -1.04524      1.90206      4.89751        -0.002360     -0.001121     -0.018385
     -0.79000      3.52362      6.97087        -0.001187     -0.015587     -0.000027
     -0.73943     -1.33977      7.78964        -0.027124      0.017950     -0.000256
     -0.52738     -1.04581     11.89873         0.021427     -0.009961      0.009708
     -4.46836      1.93547      9.64111        -0.306609     -0.299091     -0.004395
      0.72754     -3.49374      7.69420        -0.000051     -0.029060      0.001789
      0.84386      5.57031      6.66183         0.049042      0.030001      0.000743
      0.77252      1.10499      3.07914        -0.020612      0.011651     -0.003428
      0.88622     -1.86453      9.83347        -0.000977     -0.001129     -0.047495
      0.87903      1.42909      6.69118        -0.013203      0.003331     -0.002709
      1.47979     -4.92307      9.80597         0.006458      0.002149      0.059358
      1.92603     -1.14774      7.52804        -0.020401     -0.025156      0.027610
      1.94849     -0.51508      4.85036        -0.000293      0.000532     -0.026709
     -2.08993      1.05573     12.22853         0.016441     -0.029163     -0.025088
     -5.85415     -1.32426      7.24302        -0.003908      0.010751     -0.004044
     -1.75216      5.95996      7.16689         0.010115     -0.033604     -0.028848
      3.38508      1.20254      3.38360        -0.015884     -0.011010     -0.001764
      3.69213      0.89907      6.61291         0.068315      0.039197     -0.002597
      4.54567      3.39275      6.99012         0.001311     -0.002041      0.002331
     -4.60468     -1.83860      8.14789         0.040317      0.010691      0.028181
     -1.87348     -0.24992      8.20312         0.047602      0.008096     -0.001532
     -1.86806     -0.30620     11.36429        -0.047089      0.015215      0.003996
     -0.66515      5.03275      6.38714        -0.022490      0.000769     -0.004771
     -0.60797      1.96429      6.47445         0.028808      0.003449      0.006712
     -0.57009      1.97021      3.34385         0.035096     -0.001070      0.024600
      0.73162     -1.93603      8.22429         0.036182      0.022592      0.019561
      0.75836     -1.94058     11.43881        -0.020070     -0.009460      0.006193
      0.88313     -4.99800      8.30683        -0.024378      0.022748     -0.033824
      2.08952      0.23598      3.39600         0.015982      0.020858      0.048036
      4.92832      1.87808      6.46737        -0.034024     -0.020337     -0.020250
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26376130 eV

  ML energy  without entropy=     -319.26376130  ML energy(sigma->0) =     -319.26376130

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.43508635


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      381  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.41489   -14.16768   -13.35544     1.10755    -1.02744    -0.29914
  in kB     -28.70479   -28.21252   -26.59508     2.20549    -2.04598    -0.59569
  external pressure =      -27.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.63 kB
  Total+kin. 34393.181  371859.295  446313.405  -44942.275  382385.993  -57654.179
  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)
 -----------------------------------------------------------------------------------
      2.12286      0.22936      6.50461         0.007943     -0.003161      0.001600
      0.32836     -4.16226      4.76224         0.023253      0.025693      0.002368
      1.22078     -2.36912      4.79939        -0.004804      0.000576      0.001845
      0.26728     -1.99357      5.17367        -0.002292      0.004658     -0.002269
      1.42053     -2.43617      3.73164         0.001736     -0.001494      0.003949
      1.97097     -2.68874      5.51885        -0.005212      0.004338      0.006589
     -5.02447     -1.76429      9.71808        -0.000413     -0.000682     -0.001600
     -4.20860     -3.37741      7.78681         0.001561      0.000343      0.003073
     -3.33741     -0.86506      7.87148         0.003611     -0.000486      0.001410
     -1.75973      0.13303      9.79367         0.000396      0.001723     -0.002674
     -1.74651      1.34298      2.43066         0.003285      0.002706     -0.002486
     -1.71618      1.12290      7.34857        -0.001074     -0.000435     -0.001596
     -1.04531      1.90217      4.89755         0.000863     -0.001882     -0.003124
     -0.79020      3.52338      6.97079         0.003012      0.002060      0.001121
     -0.73984     -1.33950      7.78984         0.003097     -0.002194     -0.003326
     -0.52728     -1.04585     11.89879         0.001270     -0.000706      0.000308
     -4.46971      1.93421      9.64088        -0.018421     -0.019138      0.003010
      0.72775     -3.49418      7.69453        -0.003413      0.003324     -0.005256
      0.84452      5.57069      6.66180        -0.004264     -0.002400      0.000526
      0.77232      1.10512      3.07914         0.000517     -0.000512     -0.000828
      0.88631     -1.86438      9.83255        -0.001630     -0.002571      0.008934
      0.87883      1.42911      6.69114         0.001361      0.000224      0.000618
      1.47989     -4.92314      9.80675        -0.000702      0.001477     -0.005207
      1.92574     -1.14818      7.52820         0.002126      0.003976      0.000724
      1.94847     -0.51497      4.84978         0.000710      0.000059      0.006171
     -2.08975      1.05519     12.22827        -0.000901      0.005113      0.000799
     -5.85415     -1.32385      7.24293        -0.000611     -0.005303      0.000847
     -1.75210      5.95976      7.16633         0.000083     -0.001185      0.005602
      3.38490      1.20240      3.38364         0.001052      0.000991     -0.001333
      3.69286      0.89950      6.61305        -0.002957     -0.001914     -0.002452
      4.54586      3.39263      6.99014        -0.002892      0.001703      0.000022
     -4.60399     -1.83844      8.14852        -0.006131     -0.001103     -0.007045
     -1.87282     -0.24965      8.20334        -0.004512     -0.003249     -0.003915
     -1.86891     -0.30600     11.36436         0.007899     -0.001334     -0.000523
     -0.66535      5.03284      6.38703         0.000061     -0.001166      0.001575
     -0.60754      1.96451      6.47462        -0.003405     -0.003189     -0.001933
     -0.56974      1.97021      3.34428        -0.001149     -0.000286     -0.003626
      0.73203     -1.93570      8.22460        -0.001898     -0.002460     -0.002763
      0.75797     -1.94084     11.43865         0.003765      0.003116      0.003541
      0.88288     -4.99779      8.30644         0.000953     -0.000414      0.001897
      2.08969      0.23643      3.39683        -0.000607     -0.004564     -0.007201
      4.92811      1.87791      6.46705        -0.001265     -0.000251      0.002627
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26487550 eV

  ML energy  without entropy=     -319.26487550  ML energy(sigma->0) =     -319.26487550

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0117: real time      0.0120

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.03473414


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      382  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.44268   -14.19380   -13.37305     1.07430    -1.04525    -0.30428
  in kB     -28.76013   -28.26452   -26.63015     2.13928    -2.08143    -0.60593
  external pressure =      -27.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.58 kB
  Total+kin. 34393.125  371859.243  446313.370  -44942.341  382385.957  -57654.189
  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)
 -----------------------------------------------------------------------------------
      2.12285      0.22933      6.50399         0.007985     -0.003775     -0.006378
      0.32906     -4.15916      4.76275         0.036097      0.070514      0.008283
      1.21758     -2.37709      4.79908        -0.047369     -0.098056      0.000463
      0.26725     -1.99361      5.17359        -0.002973      0.006426     -0.002184
      1.42052     -2.43633      3.73135         0.000478     -0.004742      0.002131
      1.97080     -2.68921      5.51886        -0.007834     -0.000230      0.007056
     -5.02446     -1.76424      9.71811        -0.000219      0.000079     -0.001303
     -4.20863     -3.37737      7.78680         0.001413      0.000733      0.002857
     -3.33747     -0.86492      7.87156         0.003025      0.000863      0.002177
     -1.75980      0.13316      9.79368        -0.000156      0.002838     -0.002620
     -1.74649      1.34302      2.43067         0.003537      0.003238     -0.002421
     -1.71630      1.12302      7.34867        -0.002427      0.000850     -0.000420
     -1.04532      1.90216      4.89754         0.000730     -0.001985     -0.003174
     -0.79029      3.52337      6.97081         0.002023      0.001954      0.001163
     -0.73986     -1.33952      7.78984         0.002837     -0.002728     -0.003617
     -0.52727     -1.04584     11.89879         0.001524     -0.000603      0.000316
     -4.46775      1.93588      9.64100         0.004413     -0.002800      0.002257
      0.72781     -3.49414      7.69431        -0.002789      0.003743     -0.007526
      0.84453      5.57067      6.66179        -0.004072     -0.002606      0.000281
      0.77232      1.10528      3.07871         0.000615      0.001163     -0.005762
      0.88630     -1.86440      9.83256        -0.001786     -0.002686      0.008990
      0.87881      1.42925      6.69150         0.001084      0.001655      0.004692
      1.47992     -4.92309      9.80674        -0.000343      0.002044     -0.005452
      1.92574     -1.14818      7.52817         0.002188      0.003552     -0.000209
      1.94912     -0.51251      4.84999         0.009211      0.029340      0.008664
     -2.08973      1.05528     12.22814        -0.000501      0.006078     -0.000680
     -5.85414     -1.32382      7.24295        -0.000497     -0.004911      0.001023
     -1.75217      5.95970      7.16655        -0.000620     -0.001574      0.007657
      3.38504      1.20271      3.38295         0.002523      0.004919     -0.010176
      3.69295      0.89956      6.61339        -0.001924     -0.001218      0.001600
      4.54590      3.39267      6.99015        -0.002453      0.002068      0.000107
     -4.60399     -1.83845      8.14855        -0.006190     -0.001378     -0.006726
     -1.87280     -0.24964      8.20334        -0.004161     -0.003387     -0.003988
     -1.86891     -0.30603     11.36439         0.007968     -0.001797     -0.000164
     -0.66543      5.03291      6.38714        -0.000866     -0.000261      0.002814
     -0.60744      1.96448      6.47460        -0.002262     -0.003452     -0.002078
     -0.56962      1.97016      3.34426         0.000322     -0.001012     -0.003847
      0.73209     -1.93562      8.22461        -0.001128     -0.001514     -0.002722
      0.75799     -1.94084     11.43866         0.003981      0.003046      0.003675
      0.88283     -4.99781      8.30645         0.000430     -0.000628      0.001898
      2.08971      0.23657      3.39746        -0.000185     -0.003040      0.000422
      4.92808      1.87788      6.46708        -0.001628     -0.000717      0.002922
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26553717 eV

  ML energy  without entropy=     -319.26553717  ML energy(sigma->0) =     -319.26553717

      MLFF:  cpu time      0.0098: real time      0.0177
     LOOP+:  cpu time      0.0098: real time      0.0177

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10889947
    curvature along the dimer direction:  -12.5420
    trial alpha (deg):    2.4444


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      383  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.47196   -14.21953   -13.37447     1.04433    -1.04553    -0.30570
  in kB     -28.81844   -28.31576   -26.63297     2.07960    -2.08200    -0.60876
  external pressure =      -27.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283479.59 kB
  total pressure  = 283451.67 kB
  Total+kin. 31886.617  376985.941  441482.441  -37873.377  384118.067  -49888.227
  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)
 -----------------------------------------------------------------------------------
      2.12286      0.22932      6.50398         0.007876     -0.003937     -0.006686
      0.32922     -4.15893      4.76273        -0.001805      0.033897      0.007975
      1.21748     -2.37703      4.79918        -0.044188     -0.099922     -0.002920
      0.26724     -1.99352      5.17363        -0.005167      0.007084     -0.001222
      1.42047     -2.43638      3.73142         0.000079     -0.003999      0.003283
      1.97078     -2.68916      5.51887        -0.008123     -0.000112      0.007543
     -5.02445     -1.76424      9.71811        -0.000209     -0.000098     -0.001366
     -4.20862     -3.37738      7.78679         0.001387      0.000643      0.002882
     -3.33747     -0.86494      7.87155         0.003171      0.000946      0.002151
     -1.75979      0.13314      9.79367        -0.000048      0.002892     -0.002630
     -1.74649      1.34302      2.43067         0.003581      0.003228     -0.002403
     -1.71630      1.12301      7.34866        -0.002470      0.001001     -0.000333
     -1.04532      1.90216      4.89754         0.000665     -0.001939     -0.003096
     -0.79028      3.52337      6.97080         0.001802      0.001865      0.001440
     -0.73986     -1.33953      7.78983         0.002819     -0.002727     -0.003652
     -0.52727     -1.04584     11.89879         0.001528     -0.000581      0.000339
     -4.46783      1.93569      9.64091         0.041882      0.033649      0.003159
      0.72781     -3.49414      7.69433        -0.002730      0.003761     -0.007801
      0.84453      5.57067      6.66179        -0.003975     -0.002605      0.000309
      0.77232      1.10527      3.07873         0.000222      0.001391     -0.005756
      0.88630     -1.86439      9.83256        -0.001796     -0.002649      0.008932
      0.87881      1.42924      6.69148         0.000826      0.001796      0.004728
      1.47992     -4.92309      9.80674        -0.000318      0.002012     -0.005530
      1.92574     -1.14820      7.52815         0.002079      0.003501      0.000015
      1.94913     -0.51257      4.84999         0.009432      0.030578      0.008322
     -2.08972      1.05528     12.22815        -0.000499      0.006204     -0.000720
     -5.85414     -1.32382      7.24295        -0.000526     -0.004988      0.000983
     -1.75216      5.95971      7.16652        -0.000782     -0.001779      0.007802
      3.38503      1.20271      3.38294         0.002986      0.005097     -0.010066
      3.69295      0.89956      6.61338        -0.001736     -0.001122      0.001617
      4.54590      3.39266      6.99015        -0.002435      0.002083      0.000093
     -4.60399     -1.83846      8.14855        -0.006203     -0.001358     -0.006721
     -1.87280     -0.24965      8.20333        -0.004282     -0.003476     -0.003988
     -1.86891     -0.30603     11.36439         0.007899     -0.001978     -0.000204
     -0.66543      5.03291      6.38713        -0.000743     -0.000020      0.002581
     -0.60744      1.96448      6.47461        -0.001824     -0.003812     -0.002406
     -0.56962      1.97016      3.34426         0.000516     -0.001090     -0.003898
      0.73209     -1.93562      8.22461        -0.000940     -0.001295     -0.002597
      0.75799     -1.94084     11.43866         0.004031      0.003033      0.003699
      0.88283     -4.99781      8.30645         0.000083     -0.000935      0.001993
      2.08972      0.23656      3.39745        -0.000321     -0.003497      0.001145
      4.92808      1.87788      6.46708        -0.001744     -0.000743      0.003003
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26554411 eV

  ML energy  without entropy=     -319.26554411  ML energy(sigma->0) =     -319.26554411

      MLFF:  cpu time      0.0098: real time      0.0196
     LOOP+:  cpu time      0.0098: real time      0.0196

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10929508
    alpha smaller than MINROT, no rotation 


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      384  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.13145   -14.06675   -13.39950     1.29141    -0.94993    -0.11928
  in kB     -28.14037   -28.01153   -26.68282     2.57162    -1.89162    -0.23752
  external pressure =      -27.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.85 kB
  Total+kin. 34393.745  371859.496  446313.317  -44941.909  382386.147  -57653.821
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12377      0.22907      6.50480        -0.040400      0.005864     -0.004898
      0.32723     -4.16327      4.76231         0.294135      0.287991      0.008797
      1.22036     -2.36863      4.79943         0.029812      0.004268      0.016133
      0.26722     -1.99325      5.17348        -0.016719      0.007808      0.001631
      1.42067     -2.43627      3.73197         0.000326     -0.003118      0.000002
      1.97070     -2.68840      5.51943        -0.018676      0.005811     -0.005454
     -5.02450     -1.76437      9.71808        -0.000039      0.002528     -0.015418
     -4.20847     -3.37738      7.78708        -0.000978      0.000197     -0.004443
     -3.33655     -0.86479      7.87162        -0.075339     -0.042976     -0.005748
     -1.75969      0.13319      9.79341         0.000422     -0.003385      0.005238
     -1.74607      1.34326      2.43064        -0.024152     -0.008448     -0.023986
     -1.71618      1.12296      7.34837        -0.012029     -0.014591      0.007940
     -1.04521      1.90203      4.89747        -0.003272     -0.000936     -0.020398
     -0.78994      3.52369      6.97089        -0.002659     -0.020846     -0.000170
     -0.73933     -1.33984      7.78957        -0.033922      0.022476      0.000396
     -0.52738     -1.04581     11.89873         0.025180     -0.011201      0.012127
     -4.46839      1.93542      9.64118        -0.290331     -0.283535     -0.004020
      0.72746     -3.49363      7.69409         0.001028     -0.036401      0.003387
      0.84371      5.57022      6.66184         0.061572      0.037760      0.000729
      0.77256      1.10496      3.07913        -0.024203      0.013542     -0.004053
      0.88619     -1.86459      9.83371        -0.000816     -0.000698     -0.062494
      0.87908      1.42908      6.69119        -0.016178      0.003557     -0.003483
      1.47977     -4.92304      9.80579         0.007778      0.002320      0.073925
      1.92610     -1.14763      7.52802        -0.025282     -0.032148      0.033918
      1.94849     -0.51512      4.85052        -0.000160      0.001820     -0.035506
     -2.08997      1.05587     12.22858         0.020675     -0.037273     -0.031182
     -5.85416     -1.32438      7.24304        -0.004421      0.015342     -0.005311
     -1.75217      5.95997      7.16704         0.011889     -0.041209     -0.036879
      3.38512      1.20257      3.38358        -0.019927     -0.013891     -0.001861
      3.69198      0.89898      6.61285         0.083151      0.047353     -0.002264
      4.54561      3.39278      6.99011         0.002385     -0.003550      0.002932
     -4.60485     -1.83863      8.14771         0.051741      0.012815      0.037926
     -1.87363     -0.25000      8.20304         0.059210      0.010646     -0.000072
     -1.86784     -0.30624     11.36428        -0.060650      0.018931      0.004793
     -0.66512      5.03273      6.38718        -0.026530      0.001375     -0.007950
     -0.60808      1.96422      6.47440         0.036622      0.005566      0.008137
     -0.57016      1.97021      3.34374         0.042835     -0.000884      0.030541
      0.73153     -1.93611      8.22421         0.044517      0.028507      0.026329
      0.75846     -1.94051     11.43887        -0.026302     -0.013853      0.005978
      0.88318     -4.99803      8.30691        -0.030095      0.027822     -0.041815
      2.08948      0.23586      3.39578         0.019180      0.027433      0.062425
      4.92834      1.87810      6.46745        -0.039377     -0.022788     -0.025880
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26365432 eV

  ML energy  without entropy=     -319.26365432  ML energy(sigma->0) =     -319.26365432

      MLFF:  cpu time      0.0111: real time      0.0123
     LOOP+:  cpu time      0.0111: real time      0.0123

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.41174190


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      385  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.41055   -14.16616   -13.35614     1.11037    -1.02625    -0.29636
  in kB     -28.69614   -28.20947   -26.59646     2.21110    -2.04359    -0.59015
  external pressure =      -27.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.63 kB
  Total+kin. 34393.189  371859.298  446313.404  -44942.269  382385.995  -57654.173
  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)
 -----------------------------------------------------------------------------------
      2.12287      0.22935      6.50462         0.007198     -0.003021      0.001500
      0.32834     -4.16228      4.76224         0.027405      0.029714      0.002467
      1.22077     -2.36911      4.79939        -0.004269      0.000632      0.002066
      0.26728     -1.99357      5.17367        -0.002516      0.004707     -0.002209
      1.42053     -2.43617      3.73164         0.001714     -0.001519      0.003887
      1.97096     -2.68874      5.51886        -0.005419      0.004361      0.006403
     -5.02447     -1.76430      9.71808        -0.000407     -0.000632     -0.001814
     -4.20860     -3.37741      7.78681         0.001522      0.000341      0.002957
     -3.33740     -0.86506      7.87149         0.002392     -0.001143      0.001301
     -1.75973      0.13304      9.79366         0.000396      0.001645     -0.002552
     -1.74651      1.34298      2.43066         0.002862      0.002534     -0.002818
     -1.71618      1.12290      7.34856        -0.001243     -0.000654     -0.001449
     -1.04531      1.90217      4.89755         0.000799     -0.001868     -0.003391
     -0.79019      3.52338      6.97079         0.002924      0.001706      0.001101
     -0.73983     -1.33950      7.78983         0.002525     -0.001812     -0.003268
     -0.52728     -1.04585     11.89879         0.001638     -0.000867      0.000490
     -4.46969      1.93422      9.64089        -0.022589     -0.023190      0.002901
      0.72775     -3.49417      7.69452        -0.003345      0.002709     -0.005121
      0.84451      5.57068      6.66180        -0.003246     -0.001778      0.000529
      0.77232      1.10512      3.07914         0.000134     -0.000295     -0.000878
      0.88631     -1.86439      9.83257        -0.001618     -0.002542      0.007827
      0.87884      1.42911      6.69114         0.001089      0.000276      0.000555
      1.47989     -4.92313      9.80674        -0.000572      0.001489     -0.003985
      1.92574     -1.14817      7.52820         0.001701      0.003417      0.001238
      1.94847     -0.51497      4.84980         0.000698      0.000088      0.005525
     -2.08976      1.05520     12.22828        -0.000568      0.004457      0.000304
     -5.85415     -1.32386      7.24294        -0.000669     -0.004985      0.000752
     -1.75210      5.95976      7.16634         0.000266     -0.001801      0.004947
      3.38490      1.20241      3.38364         0.000727      0.000761     -0.001341
      3.69285      0.89950      6.61305        -0.001627     -0.001152     -0.002449
      4.54586      3.39264      6.99014        -0.002811      0.001621      0.000067
     -4.60400     -1.83844      8.14851        -0.005236     -0.000885     -0.006351
     -1.87283     -0.24965      8.20333        -0.003530     -0.003037     -0.003857
     -1.86889     -0.30600     11.36436         0.006839     -0.001023     -0.000439
     -0.66534      5.03283      6.38703        -0.000349     -0.001126      0.001428
     -0.60755      1.96450      6.47462        -0.002786     -0.003054     -0.001777
     -0.56974      1.97021      3.34427        -0.000470     -0.000296     -0.003098
      0.73202     -1.93571      8.22459        -0.001180     -0.001981     -0.002311
      0.75798     -1.94083     11.43866         0.003301      0.002854      0.003578
      0.88288     -4.99780      8.30645         0.000474      0.000024      0.001224
      2.08968      0.23642      3.39681        -0.000300     -0.004073     -0.006125
      4.92812      1.87792      6.46706        -0.001855     -0.000601      0.002185
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26487577 eV

  ML energy  without entropy=     -319.26487577  ML energy(sigma->0) =     -319.26487577

      MLFF:  cpu time      0.0099: real time      0.0138
     LOOP+:  cpu time      0.0099: real time      0.0138

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.04049691


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      386  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.43835   -14.19225   -13.37375     1.07712    -1.04404    -0.30150
  in kB     -28.75150   -28.26143   -26.63154     2.14490    -2.07903    -0.60039
  external pressure =      -27.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.58 kB
  Total+kin. 34393.134  371859.246  446313.369  -44942.336  382385.960  -57654.184
  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)
 -----------------------------------------------------------------------------------
      2.12287      0.22932      6.50399         0.007240     -0.003634     -0.006477
      0.32904     -4.15918      4.76275         0.040242      0.074540      0.008384
      1.21757     -2.37708      4.79908        -0.046834     -0.097997      0.000683
      0.26725     -1.99360      5.17359        -0.003196      0.006475     -0.002124
      1.42052     -2.43634      3.73135         0.000457     -0.004767      0.002068
      1.97080     -2.68920      5.51887        -0.008042     -0.000209      0.006871
     -5.02446     -1.76424      9.71811        -0.000213      0.000128     -0.001517
     -4.20862     -3.37737      7.78680         0.001374      0.000730      0.002740
     -3.33746     -0.86492      7.87156         0.001807      0.000207      0.002068
     -1.75980      0.13316      9.79367        -0.000156      0.002759     -0.002498
     -1.74649      1.34303      2.43067         0.003114      0.003067     -0.002752
     -1.71630      1.12302      7.34867        -0.002597      0.000632     -0.000273
     -1.04532      1.90216      4.89754         0.000666     -0.001971     -0.003441
     -0.79029      3.52337      6.97081         0.001935      0.001600      0.001142
     -0.73985     -1.33953      7.78983         0.002264     -0.002346     -0.003558
     -0.52727     -1.04584     11.89878         0.001893     -0.000765      0.000498
     -4.46773      1.93590      9.64100         0.000249     -0.006863      0.002146
      0.72781     -3.49413      7.69430        -0.002720      0.003129     -0.007392
      0.84452      5.57067      6.66179        -0.003053     -0.001983      0.000283
      0.77232      1.10528      3.07871         0.000233      0.001380     -0.005811
      0.88629     -1.86440      9.83258        -0.001774     -0.002657      0.007884
      0.87881      1.42924      6.69150         0.000811      0.001707      0.004629
      1.47992     -4.92308      9.80672        -0.000214      0.002057     -0.004230
      1.92574     -1.14817      7.52816         0.001764      0.002994      0.000305
      1.94912     -0.51251      4.85000         0.009200      0.029372      0.008013
     -2.08973      1.05529     12.22815        -0.000169      0.005422     -0.001174
     -5.85414     -1.32383      7.24295        -0.000555     -0.004593      0.000928
     -1.75217      5.95970      7.16656        -0.000438     -0.002189      0.007004
      3.38504      1.20271      3.38295         0.002198      0.004689     -0.010184
      3.69294      0.89955      6.61338        -0.000594     -0.000456      0.001603
      4.54589      3.39267      6.99015        -0.002371      0.001986      0.000152
     -4.60401     -1.83845      8.14854        -0.005296     -0.001160     -0.006033
     -1.87281     -0.24965      8.20333        -0.003179     -0.003175     -0.003930
     -1.86889     -0.30603     11.36439         0.006908     -0.001486     -0.000080
     -0.66543      5.03291      6.38714        -0.001276     -0.000221      0.002668
     -0.60744      1.96447      6.47460        -0.001642     -0.003316     -0.001921
     -0.56962      1.97016      3.34425         0.001001     -0.001022     -0.003320
      0.73209     -1.93563      8.22460        -0.000409     -0.001035     -0.002270
      0.75799     -1.94084     11.43867         0.003517      0.002784      0.003712
      0.88283     -4.99781      8.30645        -0.000048     -0.000190      0.001225
      2.08971      0.23656      3.39745         0.000121     -0.002554      0.001501
      4.92809      1.87788      6.46709        -0.002219     -0.001068      0.002481
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26553662 eV

  ML energy  without entropy=     -319.26553662  ML energy(sigma->0) =     -319.26553662

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10861559
    curvature along the dimer direction:  -12.5420
    trial alpha (deg):    2.4455


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      387  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.46765   -14.21799   -13.37516     1.04714    -1.04434    -0.30292
  in kB     -28.80985   -28.31270   -26.63433     2.08519    -2.07962    -0.60322
  external pressure =      -27.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283480.76 kB
  total pressure  = 283452.84 kB
  Total+kin. 31899.442  376987.628  441471.443  -37876.783  384111.663  -49888.490
  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)
 -----------------------------------------------------------------------------------
      2.12287      0.22931      6.50399         0.007130     -0.003796     -0.006786
      0.32920     -4.15894      4.76274         0.002316      0.037900      0.008075
      1.21748     -2.37702      4.79918        -0.043652     -0.099865     -0.002699
      0.26724     -1.99352      5.17363        -0.005390      0.007134     -0.001161
      1.42048     -2.43638      3.73143         0.000058     -0.004024      0.003221
      1.97078     -2.68915      5.51888        -0.008331     -0.000090      0.007357
     -5.02445     -1.76424      9.71811        -0.000203     -0.000048     -0.001578
     -4.20862     -3.37737      7.78680         0.001348      0.000641      0.002766
     -3.33745     -0.86494      7.87156         0.001952      0.000289      0.002042
     -1.75979      0.13314      9.79367        -0.000048      0.002813     -0.002507
     -1.74649      1.34303      2.43067         0.003157      0.003056     -0.002735
     -1.71630      1.12301      7.34866        -0.002639      0.000782     -0.000186
     -1.04532      1.90216      4.89754         0.000601     -0.001924     -0.003362
     -0.79028      3.52337      6.97080         0.001715      0.001512      0.001420
     -0.73985     -1.33954      7.78982         0.002248     -0.002345     -0.003594
     -0.52727     -1.04584     11.89879         0.001896     -0.000742      0.000521
     -4.46780      1.93571      9.64092         0.037743      0.029610      0.003048
      0.72780     -3.49413      7.69432        -0.002661      0.003146     -0.007666
      0.84452      5.57067      6.66179        -0.002956     -0.001983      0.000311
      0.77233      1.10527      3.07873        -0.000159      0.001607     -0.005805
      0.88629     -1.86440      9.83258        -0.001784     -0.002620      0.007825
      0.87881      1.42924      6.69148         0.000556      0.001846      0.004664
      1.47992     -4.92309      9.80672        -0.000188      0.002024     -0.004306
      1.92574     -1.14819      7.52815         0.001654      0.002943      0.000529
      1.94913     -0.51258      4.85000         0.009420      0.030605      0.007684
     -2.08973      1.05529     12.22815        -0.000165      0.005547     -0.001215
     -5.85414     -1.32383      7.24295        -0.000584     -0.004670      0.000888
     -1.75216      5.95972      7.16653        -0.000598     -0.002398      0.007145
      3.38503      1.20271      3.38294         0.002659      0.004865     -0.010074
      3.69293      0.89955      6.61338        -0.000407     -0.000361      0.001620
      4.54589      3.39267      6.99015        -0.002354      0.002002      0.000138
     -4.60401     -1.83846      8.14854        -0.005308     -0.001141     -0.006028
     -1.87281     -0.24966      8.20333        -0.003300     -0.003263     -0.003930
     -1.86889     -0.30603     11.36439         0.006839     -0.001667     -0.000119
     -0.66542      5.03291      6.38714        -0.001154      0.000021      0.002434
     -0.60745      1.96448      6.47460        -0.001206     -0.003677     -0.002251
     -0.56962      1.97016      3.34425         0.001196     -0.001100     -0.003370
      0.73208     -1.93563      8.22460        -0.000223     -0.000817     -0.002145
      0.75800     -1.94084     11.43867         0.003567      0.002771      0.003735
      0.88284     -4.99781      8.30645        -0.000397     -0.000497      0.001320
      2.08971      0.23655      3.39743        -0.000013     -0.002998      0.002216
      4.92809      1.87788      6.46709        -0.002333     -0.001092      0.002561
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26554619 eV

  ML energy  without entropy=     -319.26554619  ML energy(sigma->0) =     -319.26554619

      MLFF:  cpu time      0.0099: real time      0.0174
     LOOP+:  cpu time      0.0099: real time      0.0174

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10902234
    alpha smaller than MINROT, no rotation 


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      388  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.33587   -14.25936   -13.42141     1.08528    -0.95206    -0.12402
  in kB     -28.54743   -28.39508   -26.72644     2.16115    -1.89587    -0.24697
  external pressure =      -27.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.57 kB
  Total+kin. 34393.338  371859.113  446313.274  -44942.319  382386.143  -57653.830
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12396      0.22898      6.50486        -0.046508      0.009131     -0.006597
      0.32844     -4.16205      4.76239         0.021894      0.025288      0.003361
      1.22032     -2.36844      4.79952         0.029649      0.000583      0.015561
      0.26712     -1.99309      5.17342        -0.017540      0.007729      0.001944
      1.42072     -2.43631      3.73210         0.001098     -0.001447     -0.000555
      1.97052     -2.68825      5.51962        -0.017817      0.006912     -0.004734
     -5.02451     -1.76439      9.71800        -0.000062      0.002170     -0.013081
     -4.20843     -3.37737      7.78717        -0.000991     -0.000191     -0.006028
     -3.33655     -0.86487      7.87166        -0.076762     -0.043661     -0.007671
     -1.75967      0.13323      9.79334         0.001696     -0.004962      0.006063
     -1.74600      1.34333      2.43053        -0.025868     -0.009063     -0.024768
     -1.71622      1.12293      7.34833        -0.012423     -0.014213      0.007241
     -1.04519      1.90197      4.89734        -0.004076     -0.000844     -0.015971
     -0.78984      3.52372      6.97092        -0.004714     -0.026257      0.000129
     -0.73928     -1.33988      7.78947        -0.035290      0.023387      0.000432
     -0.52730     -1.04585     11.89875         0.023197     -0.008546      0.013614
     -4.46950      1.93430      9.64126        -0.019969     -0.021716      0.002703
      0.72736     -3.49359      7.69394         0.002343     -0.038111      0.003832
      0.84367      5.57020      6.66185         0.065941      0.041003      0.000438
      0.77254      1.10497      3.07911        -0.020973      0.011042     -0.004321
      0.88613     -1.86467      9.83390        -0.000743     -0.000251     -0.073365
      0.87910      1.42909      6.69120        -0.015772      0.001988     -0.003741
      1.47976     -4.92299      9.80573         0.006983      0.002413      0.076893
      1.92612     -1.14755      7.52809        -0.025648     -0.035022      0.036068
      1.94850     -0.51517      4.85065         0.001067      0.006027     -0.042071
     -2.08997      1.05598     12.22856         0.022611     -0.040303     -0.033326
     -5.85418     -1.32452      7.24306        -0.003702      0.019571     -0.006102
     -1.75215      5.95988      7.16715         0.010602     -0.043651     -0.039359
      3.38512      1.20257      3.38355        -0.021546     -0.015104     -0.001869
      3.69201      0.89899      6.61277         0.082016      0.045274     -0.000974
      4.54552      3.39283      6.99012         0.003036     -0.006122      0.003344
     -4.60497     -1.83865      8.14754         0.057353      0.011550      0.045981
     -1.87369     -0.25008      8.20291         0.061041      0.011107      0.003308
     -1.86768     -0.30626     11.36427        -0.067439      0.019587      0.004308
     -0.66516      5.03269      6.38721        -0.023792      0.002077     -0.014415
     -0.60813      1.96413      6.47436         0.040099      0.008090      0.006709
     -0.57013      1.97020      3.34368         0.042934      0.000317      0.030350
      0.73154     -1.93615      8.22416         0.045403      0.030625      0.033607
      0.75854     -1.94043     11.43899        -0.030512     -0.020012      0.003125
      0.88317     -4.99800      8.30691        -0.031221      0.028427     -0.043206
      2.08949      0.23575      3.39563         0.018065      0.031526      0.071853
      4.92824      1.87805      6.46750        -0.033659     -0.016348     -0.028713
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26430272 eV

  ML energy  without entropy=     -319.26430272  ML energy(sigma->0) =     -319.26430272

      MLFF:  cpu time      0.0099: real time      0.0150
     LOOP+:  cpu time      0.0099: real time      0.0150

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.09368713


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      389  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.40312   -14.17576   -13.36292     1.10777    -1.01871    -0.27883
  in kB     -28.68134   -28.22859   -26.60996     2.20594    -2.02858    -0.55525
  external pressure =      -27.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.62 kB
  Total+kin. 34393.204  371859.279  446313.390  -44942.275  382386.010  -57654.139
  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)
 -----------------------------------------------------------------------------------
      2.12298      0.22931      6.50464         0.001748     -0.001775      0.000680
      0.32835     -4.16226      4.76226         0.026844      0.029264      0.002558
      1.22073     -2.36904      4.79940        -0.000819      0.000628      0.003441
      0.26726     -1.99352      5.17364        -0.004043      0.005013     -0.001786
      1.42055     -2.43619      3.73169         0.001651     -0.001512      0.003433
      1.97092     -2.68869      5.51893        -0.006682      0.004621      0.005270
     -5.02447     -1.76430      9.71808        -0.000371     -0.000347     -0.002960
     -4.20858     -3.37741      7.78685         0.001267      0.000286      0.002042
     -3.33731     -0.86504      7.87150        -0.005645     -0.005466      0.000398
     -1.75972      0.13306      9.79363         0.000528      0.000973     -0.001676
     -1.74646      1.34302      2.43065        -0.000054      0.001358     -0.005045
     -1.71619      1.12290      7.34854        -0.002379     -0.002032     -0.000566
     -1.04530      1.90215      4.89753         0.000303     -0.001763     -0.004671
     -0.79016      3.52342      6.97081         0.002149     -0.001138      0.001000
     -0.73977     -1.33954      7.78980        -0.001320      0.000753     -0.002889
     -0.52729     -1.04585     11.89879         0.003822     -0.001643      0.001822
     -4.46968      1.93423      9.64093        -0.022323     -0.023041      0.002881
      0.72771     -3.49411      7.69446        -0.002766     -0.001446     -0.004206
      0.84442      5.57064      6.66181         0.003800      0.002587      0.000514
      0.77235      1.10511      3.07913        -0.002014      0.000860     -0.001228
      0.88629     -1.86442      9.83271        -0.001531     -0.002310     -0.000449
      0.87886      1.42911      6.69115        -0.000627      0.000449      0.000117
      1.47987     -4.92312      9.80664         0.000185      0.001580      0.004235
      1.92578     -1.14811      7.52819        -0.001086     -0.000493      0.004784
      1.94847     -0.51499      4.84988         0.000739      0.000703      0.000672
     -2.08978      1.05528     12.22830         0.001787     -0.000104     -0.003120
     -5.85416     -1.32393      7.24295        -0.000969     -0.002494      0.000061
     -1.75210      5.95978      7.16642         0.001315     -0.006038      0.000458
      3.38492      1.20242      3.38363        -0.001542     -0.000855     -0.001393
      3.69276      0.89945      6.61302         0.006871      0.003567     -0.002302
      4.54582      3.39266      6.99014        -0.002216      0.000833      0.000400
     -4.60410     -1.83846      8.14841         0.001125      0.000397     -0.001040
     -1.87292     -0.24970      8.20329         0.003015     -0.001614     -0.003136
     -1.86877     -0.30603     11.36435        -0.000724      0.001060      0.000058
     -0.66532      5.03282      6.38705        -0.002727     -0.000797     -0.000180
     -0.60761      1.96446      6.47459         0.001580     -0.001922     -0.000912
     -0.56978      1.97021      3.34421         0.003939     -0.000239      0.000298
      0.73197     -1.93575      8.22455         0.003563      0.001338      0.001360
      0.75804     -1.94079     11.43869        -0.000131      0.000530      0.003526
      0.88291     -4.99782      8.30650        -0.002742      0.002922     -0.003283
      2.08967      0.23635      3.39669         0.001574     -0.000482      0.001800
      4.92813      1.87793      6.46710        -0.005093     -0.002209     -0.000966
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26488294 eV

  ML energy  without entropy=     -319.26488294  ML energy(sigma->0) =     -319.26488294

      MLFF:  cpu time      0.0111: real time      0.0123
     LOOP+:  cpu time      0.0111: real time      0.0123

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.03979358


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      390  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.43091   -14.20183   -13.38056     1.07452    -1.03647    -0.28396
  in kB     -28.73669   -28.28051   -26.64509     2.13972    -2.06396    -0.56546
  external pressure =      -27.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.58 kB
  Total+kin. 34393.149  371859.227  446313.355  -44942.341  382385.975  -57654.149
  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)
 -----------------------------------------------------------------------------------
      2.12298      0.22928      6.50401         0.001797     -0.002388     -0.007290
      0.32905     -4.15915      4.76277         0.039672      0.074088      0.008478
      1.21752     -2.37702      4.79910        -0.043392     -0.098021      0.002053
      0.26724     -1.99356      5.17356        -0.004721      0.006790     -0.001700
      1.42054     -2.43635      3.73140         0.000399     -0.004758      0.001601
      1.97075     -2.68915      5.51895        -0.009302      0.000042      0.005741
     -5.02446     -1.76425      9.71810        -0.000176      0.000413     -0.002663
     -4.20861     -3.37737      7.78684         0.001119      0.000675      0.001826
     -3.33737     -0.86490      7.87158        -0.006229     -0.004116      0.001165
     -1.75980      0.13318      9.79364        -0.000025      0.002088     -0.001622
     -1.74644      1.34306      2.43066         0.000198      0.001891     -0.004980
     -1.71630      1.12303      7.34864        -0.003732     -0.000746      0.000610
     -1.04530      1.90214      4.89752         0.000170     -0.001867     -0.004720
     -0.79025      3.52341      6.97082         0.001160     -0.001243      0.001042
     -0.73980     -1.33957      7.78980        -0.001580      0.000218     -0.003179
     -0.52727     -1.04584     11.89878         0.004077     -0.001540      0.001829
     -4.46771      1.93591      9.64104         0.000517     -0.006712      0.002125
      0.72777     -3.49407      7.69424        -0.002142     -0.001023     -0.006477
      0.84443      5.57062      6.66180         0.003993      0.002382      0.000268
      0.77235      1.10527      3.07871        -0.001916      0.002535     -0.006161
      0.88628     -1.86443      9.83271        -0.001687     -0.002424     -0.000393
      0.87884      1.42924      6.69150        -0.000910      0.001884      0.004191
      1.47991     -4.92307      9.80662         0.000544      0.002148      0.003987
      1.92578     -1.14811      7.52815        -0.001024     -0.000915      0.003850
      1.94912     -0.51253      4.85009         0.009251      0.030008      0.003122
     -2.08975      1.05537     12.22818         0.002186      0.000862     -0.004598
     -5.85415     -1.32390      7.24296        -0.000855     -0.002103      0.000237
     -1.75218      5.95971      7.16664         0.000610     -0.006414      0.002525
      3.38507      1.20273      3.38294        -0.000068      0.003076     -0.010234
      3.69285      0.89950      6.61335         0.007905      0.004265      0.001753
      4.54586      3.39269      6.99014        -0.001777      0.001199      0.000485
     -4.60411     -1.83848      8.14844         0.001064      0.000122     -0.000721
     -1.87290     -0.24969      8.20329         0.003366     -0.001753     -0.003210
     -1.86877     -0.30606     11.36438        -0.000656      0.000597      0.000417
     -0.66541      5.03290      6.38716        -0.003654      0.000109      0.001061
     -0.60750      1.96444      6.47457         0.002722     -0.002181     -0.001053
     -0.56966      1.97016      3.34419         0.005410     -0.000967      0.000076
      0.73204     -1.93567      8.22456         0.004335      0.002284      0.001400
      0.75805     -1.94080     11.43870         0.000086      0.000460      0.003660
      0.88286     -4.99783      8.30650        -0.003262      0.002705     -0.003281
      2.08969      0.23649      3.39733         0.001990      0.001008      0.009448
      4.92810      1.87789      6.46713        -0.005460     -0.002678     -0.000668
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26553917 eV

  ML energy  without entropy=     -319.26553917  ML energy(sigma->0) =     -319.26553917

      MLFF:  cpu time      0.0099: real time      0.0172
     LOOP+:  cpu time      0.0099: real time      0.0172

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10721557
    curvature along the dimer direction:  -12.5443
    trial alpha (deg):    2.4423


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      391  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.46022   -14.22754   -13.38190     1.04459    -1.03680    -0.28539
  in kB     -28.79505   -28.33170   -26.64777     2.08013    -2.06461    -0.56830
  external pressure =      -27.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283487.19 kB
  total pressure  = 283459.26 kB
  Total+kin. 31898.110  377041.825  441437.851  -37872.196  384116.195  -49881.373
  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)
 -----------------------------------------------------------------------------------
      2.12298      0.22927      6.50401         0.001674     -0.002547     -0.007615
      0.32921     -4.15892      4.76275         0.001791      0.037492      0.008171
      1.21743     -2.37695      4.79919        -0.040208     -0.099898     -0.001334
      0.26722     -1.99347      5.17361        -0.006912      0.007449     -0.000740
      1.42050     -2.43640      3.73147        -0.000003     -0.004015      0.002767
      1.97073     -2.68910      5.51896        -0.009597      0.000167      0.006219
     -5.02446     -1.76425      9.71810        -0.000167      0.000238     -0.002719
     -4.20860     -3.37737      7.78684         0.001091      0.000590      0.001851
     -3.33737     -0.86492      7.87157        -0.006088     -0.004036      0.001140
     -1.75978      0.13316      9.79364         0.000084      0.002142     -0.001633
     -1.74644      1.34306      2.43066         0.000236      0.001880     -0.004964
     -1.71630      1.12302      7.34864        -0.003777     -0.000598      0.000700
     -1.04531      1.90214      4.89752         0.000104     -0.001819     -0.004639
     -0.79024      3.52341      6.97082         0.000938     -0.001326      0.001321
     -0.73980     -1.33958      7.78979        -0.001597      0.000221     -0.003215
     -0.52727     -1.04584     11.89878         0.004080     -0.001517      0.001852
     -4.46779      1.93572      9.64095         0.037967      0.029720      0.003025
      0.72776     -3.49407      7.69426        -0.002081     -0.001011     -0.006751
      0.84443      5.57062      6.66179         0.004089      0.002381      0.000297
      0.77235      1.10525      3.07873        -0.002299      0.002754     -0.006152
      0.88628     -1.86443      9.83271        -0.001696     -0.002386     -0.000451
      0.87884      1.42923      6.69149        -0.001151      0.002014      0.004227
      1.47990     -4.92307      9.80662         0.000571      0.002115      0.003923
      1.92578     -1.14813      7.52813        -0.001131     -0.000965      0.004070
      1.94914     -0.51260      4.85008         0.009465      0.031210      0.002887
     -2.08975      1.05536     12.22818         0.002194      0.000982     -0.004644
     -5.85415     -1.32390      7.24296        -0.000885     -0.002178      0.000197
     -1.75217      5.95973      7.16662         0.000462     -0.006656      0.002637
      3.38505      1.20273      3.38293         0.000375      0.003237     -0.010123
      3.69285      0.89950      6.61335         0.008089      0.004355      0.001772
      4.54586      3.39269      6.99014        -0.001760      0.001212      0.000472
     -4.60411     -1.83848      8.14844         0.001056      0.000140     -0.000718
     -1.87290     -0.24970      8.20329         0.003247     -0.001838     -0.003210
     -1.86877     -0.30606     11.36438        -0.000724      0.000419      0.000380
     -0.66540      5.03289      6.38715        -0.003540      0.000360      0.000829
     -0.60751      1.96444      6.47458         0.003154     -0.002544     -0.001391
     -0.56966      1.97016      3.34419         0.005612     -0.001047      0.000028
      0.73203     -1.93567      8.22455         0.004517      0.002499      0.001529
      0.75805     -1.94080     11.43870         0.000135      0.000447      0.003683
      0.88287     -4.99783      8.30650        -0.003622      0.002404     -0.003189
      2.08969      0.23648      3.39731         0.001869      0.000650      0.010107
      4.92810      1.87789      6.46713        -0.005563     -0.002694     -0.000595
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26554823 eV

  ML energy  without entropy=     -319.26554823  ML energy(sigma->0) =     -319.26554823

      MLFF:  cpu time      0.0099: real time      0.0150
     LOOP+:  cpu time      0.0099: real time      0.0150

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10769440
    alpha smaller than MINROT, no rotation 


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      392  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.50928   -14.39501   -13.44302     0.92850    -0.97006    -0.16613
  in kB     -28.89273   -28.66520   -26.76946     1.84894    -1.93171    -0.33082
  external pressure =      -28.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.36 kB
  Total+kin. 34392.993  371858.843  446313.231  -44942.632  382386.107  -57653.914
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12403      0.22891      6.50490        -0.043836      0.011889     -0.006366
      0.32943     -4.16102      4.76247        -0.197446     -0.186959     -0.000766
      1.22036     -2.36823      4.79965         0.022087     -0.000925      0.011546
      0.26697     -1.99290      5.17335        -0.014837      0.006672      0.001161
      1.42079     -2.43637      3.73224         0.002016      0.000213     -0.000003
      1.97027     -2.68807      5.51982        -0.013798      0.006737     -0.001252
     -5.02452     -1.76441      9.71789        -0.000327      0.001524     -0.006466
     -4.20838     -3.37736      7.78725        -0.000351     -0.000906     -0.006701
     -3.33676     -0.86508      7.87167        -0.059951     -0.033924     -0.008364
     -1.75965      0.13327      9.79328         0.002646     -0.006200      0.005560
     -1.74601      1.34338      2.43034        -0.021476     -0.007288     -0.020364
     -1.71631      1.12285      7.34830        -0.010177     -0.010683      0.003829
     -1.04518      1.90190      4.89716        -0.004024     -0.000927     -0.006148
     -0.78976      3.52368      6.97096        -0.005474     -0.027679     -0.000378
     -0.73933     -1.33985      7.78936        -0.028381      0.018953      0.000040
     -0.52716     -1.04591     11.89882         0.014491     -0.002351      0.012744
     -4.47039      1.93340      9.64137         0.197822      0.189507      0.008042
      0.72725     -3.49364      7.69379         0.002897     -0.031516      0.003552
      0.84381      5.57030      6.66187         0.055650      0.035680     -0.000304
      0.77246      1.10499      3.07907        -0.010878      0.004321     -0.004018
      0.88608     -1.86475      9.83388        -0.000755     -0.000059     -0.070209
      0.87907      1.42911      6.69119        -0.010937     -0.001303     -0.003447
      1.47976     -4.92293      9.80589         0.003733      0.002474      0.061779
      1.92608     -1.14757      7.52827        -0.019327     -0.029983      0.030961
      1.94851     -0.51520      4.85067         0.002118      0.008637     -0.040925
     -2.08990      1.05597     12.22845         0.019554     -0.034620     -0.028448
     -5.85422     -1.32462      7.24306        -0.001488      0.020886     -0.005596
     -1.75210      5.95965      7.16716         0.006246     -0.036638     -0.032869
      3.38506      1.20253      3.38352        -0.018808     -0.013421     -0.001786
      3.69227      0.89913      6.61267         0.060311      0.030856      0.000770
      4.54544      3.39286      6.99013         0.002713     -0.008518      0.003420
     -4.60493     -1.83863      8.14750         0.051482      0.006393      0.046341
     -1.87358     -0.25014      8.20280         0.049198      0.009175      0.006994
     -1.86771     -0.30621     11.36427        -0.060069      0.016421      0.002218
     -0.66526      5.03266      6.38720        -0.013726      0.001677     -0.019312
     -0.60808      1.96406      6.47432         0.034715      0.009531      0.003511
     -0.56999      1.97019      3.34369         0.032571      0.001496      0.022429
      0.73167     -1.93610      8.22421         0.035056      0.025476      0.035177
      0.75853     -1.94041     11.43912        -0.029733     -0.024203     -0.002208
      0.88306     -4.99789      8.30679        -0.024651      0.022799     -0.035028
      2.08955      0.23573      3.39568         0.012267      0.029531      0.067068
      4.92805      1.87797      6.46746        -0.017124     -0.002745     -0.026179
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26413840 eV

  ML energy  without entropy=     -319.26413840  ML energy(sigma->0) =     -319.26413840

      MLFF:  cpu time      0.0111: real time      0.0123
     LOOP+:  cpu time      0.0111: real time      0.0123

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.27406436


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      393  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.41098   -14.19184   -13.36880     1.09462    -1.01517    -0.27062
  in kB     -28.69700   -28.26062   -26.62168     2.17976    -2.02154    -0.53890
  external pressure =      -27.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.60 kB
  Total+kin. 34393.188  371859.247  446313.378  -44942.301  382386.017  -57654.122
  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)
 -----------------------------------------------------------------------------------
      2.12306      0.22929      6.50466        -0.001573     -0.000773      0.000168
      0.32843     -4.16217      4.76227         0.010366      0.013388      0.002304
      1.22070     -2.36899      4.79942         0.000850      0.000513      0.004033
      0.26724     -1.99347      5.17362        -0.004833      0.005133     -0.001570
      1.42057     -2.43620      3.73173         0.001679     -0.001386      0.003179
      1.97087     -2.68864      5.51900        -0.007198      0.004776      0.004797
     -5.02448     -1.76431      9.71806        -0.000367     -0.000211     -0.003216
     -4.20857     -3.37740      7.78688         0.001149      0.000198      0.001404
     -3.33727     -0.86504      7.87152        -0.009601     -0.007541     -0.000238
     -1.75972      0.13307      9.79360         0.000681      0.000450     -0.001148
     -1.74642      1.34305      2.43063        -0.001615      0.000728     -0.006161
     -1.71620      1.12290      7.34852        -0.002948     -0.002664     -0.000245
     -1.04529      1.90213      4.89750        -0.000013     -0.001702     -0.004778
     -0.79013      3.52344      6.97082         0.001594     -0.003075      0.000898
     -0.73974     -1.33956      7.78976        -0.003294      0.002082     -0.002673
     -0.52728     -1.04585     11.89879         0.004597     -0.001692      0.002617
     -4.46973      1.93417      9.64096        -0.006147     -0.007430      0.003266
      0.72768     -3.49408      7.69441        -0.002354     -0.003642     -0.003638
      0.84438      5.57061      6.66181         0.007589      0.005009      0.000452
      0.77235      1.10510      3.07913        -0.002662      0.001113     -0.001432
      0.88627     -1.86444      9.83279        -0.001476     -0.002146     -0.005549
      0.87888      1.42911      6.69115        -0.001379      0.000320     -0.000144
      1.47987     -4.92311      9.80658         0.000440      0.001644      0.008432
      1.92580     -1.14807      7.52820        -0.002419     -0.002643      0.006694
      1.94848     -0.51501      4.84994         0.000842      0.001289     -0.002370
     -2.08979      1.05533     12.22832         0.003082     -0.002627     -0.004970
     -5.85416     -1.32398      7.24296        -0.001004     -0.000793     -0.000349
     -1.75210      5.95977      7.16648         0.001673     -0.008260     -0.001965
      3.38493      1.20243      3.38362        -0.002803     -0.001773     -0.001421
      3.69272      0.89942      6.61299         0.010764      0.005555     -0.002078
      4.54580      3.39267      6.99013        -0.001857      0.000151      0.000621
     -4.60416     -1.83847      8.14834         0.004793      0.000842      0.002411
     -1.87297     -0.24973      8.20325         0.006376     -0.000833     -0.002400
     -1.86869     -0.30604     11.36434        -0.005058      0.002174      0.000223
     -0.66532      5.03281      6.38706        -0.003528     -0.000616     -0.001576
     -0.60764      1.96443      6.47457         0.003999     -0.001086     -0.000588
     -0.56980      1.97021      3.34417         0.006026     -0.000115      0.001911
      0.73195     -1.93578      8.22452         0.005863      0.003100      0.003838
      0.75807     -1.94076     11.43872        -0.002285     -0.001274      0.003107
      0.88292     -4.99782      8.30652        -0.004337      0.004377     -0.005594
      2.08966      0.23631      3.39662         0.002356      0.001691      0.006561
      4.92812      1.87793      6.46713        -0.005969     -0.002249     -0.002811
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26488735 eV

  ML energy  without entropy=     -319.26488735  ML energy(sigma->0) =     -319.26488735

      MLFF:  cpu time      0.0116: real time      0.0119
     LOOP+:  cpu time      0.0116: real time      0.0119

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.01708789


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      394  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.43874   -14.21796   -13.38646     1.06134    -1.03292    -0.27575
  in kB     -28.75228   -28.31264   -26.65684     2.11347    -2.05688    -0.54911
  external pressure =      -27.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.56 kB
  Total+kin. 34393.133  371859.195  446313.343  -44942.367  382385.982  -57654.132
  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)
 -----------------------------------------------------------------------------------
      2.12306      0.22925      6.50403        -0.001520     -0.001386     -0.007798
      0.32913     -4.15906      4.76278         0.023206      0.058184      0.008221
      1.21750     -2.37696      4.79911        -0.041732     -0.098168      0.002644
      0.26721     -1.99351      5.17354        -0.005513      0.006917     -0.001483
      1.42056     -2.43636      3.73144         0.000431     -0.004629      0.001334
      1.97070     -2.68911      5.51901        -0.009815      0.000195      0.005269
     -5.02447     -1.76426      9.71809        -0.000172      0.000549     -0.002919
     -4.20859     -3.37736      7.78687         0.001001      0.000587      0.001187
     -3.33733     -0.86490      7.87159        -0.010184     -0.006190      0.000529
     -1.75979      0.13320      9.79361         0.000129      0.001565     -0.001094
     -1.74640      1.34309      2.43064        -0.001363      0.001262     -0.006095
     -1.71631      1.12302      7.34863        -0.004300     -0.001377      0.000929
     -1.04530      1.90212      4.89749        -0.000146     -0.001805     -0.004828
     -0.79022      3.52343      6.97083         0.000604     -0.003180      0.000940
     -0.73977     -1.33959      7.78977        -0.003554      0.001546     -0.002965
     -0.52726     -1.04584     11.89878         0.004852     -0.001589      0.002625
     -4.46777      1.93585      9.64107         0.016680      0.008941      0.002516
      0.72773     -3.49403      7.69419        -0.001730     -0.003217     -0.005907
      0.84439      5.57059      6.66180         0.007782      0.004803      0.000206
      0.77235      1.10526      3.07871        -0.002564      0.002788     -0.006365
      0.88626     -1.86445      9.83280        -0.001631     -0.002261     -0.005494
      0.87885      1.42924      6.69151        -0.001666      0.001758      0.003930
      1.47990     -4.92306      9.80656         0.000798      0.002212      0.008183
      1.92580     -1.14807      7.52816        -0.002357     -0.003065      0.005760
      1.94912     -0.51255      4.85015         0.009361      0.030608      0.000055
     -2.08976      1.05542     12.22819         0.003481     -0.001661     -0.006446
     -5.85415     -1.32395      7.24297        -0.000889     -0.000401     -0.000173
     -1.75218      5.95970      7.16670         0.000967     -0.008630      0.000109
      3.38508      1.20273      3.38293        -0.001327      0.002160     -0.010261
      3.69282      0.89948      6.61333         0.011798      0.006253      0.001979
      4.54583      3.39270      6.99014        -0.001417      0.000516      0.000706
     -4.60417     -1.83849      8.14837         0.004731      0.000566      0.002730
     -1.87295     -0.24972      8.20325         0.006727     -0.000972     -0.002473
     -1.86869     -0.30607     11.36437        -0.004991      0.001711      0.000581
     -0.66540      5.03289      6.38717        -0.004454      0.000290     -0.000334
     -0.60754      1.96441      6.47455         0.005140     -0.001342     -0.000727
     -0.56968      1.97016      3.34415         0.007497     -0.000842      0.001688
      0.73201     -1.93570      8.22453         0.006635      0.004045      0.003878
      0.75809     -1.94077     11.43873        -0.002068     -0.001343      0.003240
      0.88287     -4.99784      8.30652        -0.004857      0.004158     -0.005592
      2.08968      0.23645      3.39725         0.002770      0.003163      0.014225
      4.92809      1.87790      6.46716        -0.006338     -0.002719     -0.002511
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26554081 eV

  ML energy  without entropy=     -319.26554081  ML energy(sigma->0) =     -319.26554081

      MLFF:  cpu time      0.0098: real time      0.0163
     LOOP+:  cpu time      0.0098: real time      0.0163

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10670309
    curvature along the dimer direction:  -12.5473
    trial alpha (deg):    2.4343


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      395  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.46797   -14.24358   -13.38778     1.03154    -1.03327    -0.27717
  in kB     -28.81048   -28.36365   -26.65947     2.05413    -2.05758    -0.55194
  external pressure =      -27.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283490.72 kB
  total pressure  = 283462.78 kB
  Total+kin. 31848.231  377100.652  441439.457  -37853.075  384145.376  -49872.112
  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)
 -----------------------------------------------------------------------------------
      2.12306      0.22924      6.50403        -0.001651     -0.001543     -0.008134
      0.32929     -4.15883      4.76277        -0.014526      0.021737      0.007920
      1.21740     -2.37690      4.79921        -0.038546     -0.100046     -0.000756
      0.26720     -1.99342      5.17358        -0.007697      0.007570     -0.000526
      1.42051     -2.43641      3.73151         0.000025     -0.003889      0.002517
      1.97068     -2.68906      5.51903        -0.010113      0.000321      0.005744
     -5.02446     -1.76425      9.71809        -0.000164      0.000375     -0.002972
     -4.20859     -3.37737      7.78687         0.000973      0.000504      0.001212
     -3.33733     -0.86492      7.87158        -0.010045     -0.006111      0.000504
     -1.75978      0.13318      9.79361         0.000237      0.001619     -0.001106
     -1.74640      1.34309      2.43063        -0.001327      0.001250     -0.006081
     -1.71631      1.12301      7.34862        -0.004347     -0.001230      0.001021
     -1.04530      1.90212      4.89750        -0.000213     -0.001757     -0.004744
     -0.79022      3.52343      6.97083         0.000381     -0.003258      0.001221
     -0.73976     -1.33960      7.78975        -0.003572      0.001552     -0.003000
     -0.52726     -1.04584     11.89879         0.004853     -0.001566      0.002647
     -4.46784      1.93566      9.64099         0.053981      0.045229      0.003411
      0.72773     -3.49404      7.69421        -0.001667     -0.003209     -0.006182
      0.84439      5.57059      6.66180         0.007877      0.004802      0.000234
      0.77236      1.10524      3.07872        -0.002941      0.003002     -0.006353
      0.88626     -1.86445      9.83280        -0.001640     -0.002222     -0.005551
      0.87886      1.42923      6.69149        -0.001898      0.001882      0.003967
      1.47990     -4.92306      9.80656         0.000826      0.002179      0.008126
      1.92581     -1.14809      7.52814        -0.002462     -0.003115      0.005978
      1.94914     -0.51261      4.85014         0.009571      0.031791     -0.000120
     -2.08976      1.05541     12.22819         0.003493     -0.001543     -0.006496
     -5.85415     -1.32395      7.24297        -0.000919     -0.000476     -0.000213
     -1.75217      5.95972      7.16667         0.000827     -0.008892      0.000203
      3.38506      1.20274      3.38292        -0.000894      0.002313     -0.010150
      3.69281      0.89948      6.61332         0.011981      0.006342      0.001998
      4.54583      3.39270      6.99014        -0.001401      0.000529      0.000692
     -4.60417     -1.83849      8.14837         0.004726      0.000583      0.002732
     -1.87294     -0.24973      8.20325         0.006610     -0.001059     -0.002475
     -1.86869     -0.30607     11.36437        -0.005057      0.001534      0.000547
     -0.66540      5.03288      6.38717        -0.004347      0.000547     -0.000562
     -0.60754      1.96441      6.47456         0.005571     -0.001709     -0.001071
     -0.56968      1.97016      3.34415         0.007704     -0.000926      0.001641
      0.73201     -1.93570      8.22453         0.006815      0.004259      0.004009
      0.75809     -1.94077     11.43873        -0.002020     -0.001356      0.003262
      0.88288     -4.99784      8.30652        -0.005224      0.003860     -0.005501
      2.08968      0.23644      3.39724         0.002656      0.002858      0.014848
      4.92809      1.87790      6.46716        -0.006436     -0.002732     -0.002442
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26553928 eV

  ML energy  without entropy=     -319.26553928  ML energy(sigma->0) =     -319.26553928

      MLFF:  cpu time      0.0099: real time      0.0150
     LOOP+:  cpu time      0.0099: real time      0.0150

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10721711
    alpha smaller than MINROT, no rotation 


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      396  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.57926   -14.17922   -13.38075     1.03065    -1.11201    -0.49554
  in kB     -29.03211   -28.23550   -26.64547     2.05236    -2.21438    -0.98679
  external pressure =      -27.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.49 kB
  Total+kin. 34392.853  371859.272  446313.355  -44942.428  382385.825  -57654.570
  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)
 -----------------------------------------------------------------------------------
      2.12255      0.22934      6.50463         0.042081     -0.001196      0.008498
      0.32915     -4.16131      4.76242        -0.146728     -0.140540     -0.000370
      1.22110     -2.36873      4.79979        -0.042405      0.005646     -0.016400
      0.26681     -1.99312      5.17355         0.013842     -0.000454     -0.007215
      1.42068     -2.43628      3.73191         0.003787      0.001125      0.008204
      1.97032     -2.68831      5.51922         0.012506     -0.000276      0.021920
     -5.02450     -1.76430      9.71777        -0.001704     -0.002774      0.023429
     -4.20851     -3.37740      7.78690         0.004842     -0.002111      0.005170
     -3.33849     -0.86585      7.87143         0.093515      0.051358      0.004313
     -1.75966      0.13304      9.79360         0.000688      0.000935     -0.008019
     -1.74675      1.34300      2.43006         0.031653      0.013739      0.022681
     -1.71647      1.12262      7.34857         0.011721      0.015946     -0.016403
     -1.04533      1.90203      4.89710         0.003965     -0.002622      0.030211
     -0.79008      3.52302      6.97086         0.006470      0.014613     -0.002729
     -0.74024     -1.33924      7.78962         0.042988     -0.027940     -0.005338
     -0.52682     -1.04601     11.89906        -0.035350      0.020955     -0.009400
     -4.47027      1.93355      9.64116         0.150101      0.145303      0.007034
      0.72757     -3.49463      7.69425        -0.005199      0.043041     -0.008012
      0.84540      5.57126      6.66184        -0.072265     -0.041353     -0.002181
      0.77203      1.10525      3.07902         0.038983     -0.024935      0.001625
      0.88619     -1.86456      9.83181        -0.001966     -0.003254      0.064981
      0.87866      1.42914      6.69110         0.024105     -0.010810      0.002952
      1.47995     -4.92299      9.80774        -0.013954      0.001683     -0.092124
      1.92544     -1.14854      7.52889         0.035457      0.039524     -0.032704
      1.94852     -0.51494      4.84941         0.001611     -0.001752      0.035831
     -2.08941      1.05482     12.22774        -0.023283      0.044957      0.033407
     -5.85425     -1.32384      7.24288         0.007841     -0.013719      0.006014
     -1.75192      5.95892      7.16601        -0.017138      0.042593      0.046755
      3.38458      1.20219      3.38354         0.021363      0.014193     -0.000881
      3.69404      0.90012      6.61286        -0.107140     -0.066569      0.001929
      4.54572      3.39262      6.99020        -0.006853     -0.001244     -0.000943
     -4.60337     -1.83833      8.14890        -0.056088     -0.022959     -0.033419
     -1.87207     -0.24967      8.20316        -0.070199     -0.014028      0.002990
     -1.86959     -0.30574     11.36439         0.069312     -0.019324     -0.009779
     -0.66572      5.03279      6.38683         0.041029     -0.005902      0.000364
     -0.60706      1.96445      6.47460        -0.042566     -0.005105     -0.012667
     -0.56908      1.97021      3.34455        -0.053302      0.001140     -0.042573
      0.73268     -1.93533      8.22505        -0.057537     -0.035934     -0.022018
      0.75766     -1.94103     11.43892         0.022626      0.004281     -0.013552
      0.88240     -4.99733      8.30582         0.037715     -0.031692      0.047615
      2.08995      0.23669      3.39762        -0.025737     -0.029345     -0.064785
      4.92751      1.87768      6.46671         0.061214      0.044805      0.025590
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26398810 eV

  ML energy  without entropy=     -319.26398810  ML energy(sigma->0) =     -319.26398810

      MLFF:  cpu time      0.0111: real time      0.0124
     LOOP+:  cpu time      0.0111: real time      0.0124

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.20902781


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      397  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.42696   -14.19084   -13.37006     1.08855    -1.02422    -0.29163
  in kB     -28.72883   -28.25863   -26.62418     2.16765    -2.03956    -0.58073
  external pressure =      -27.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.59 kB
  Total+kin. 34393.157  371859.249  446313.376  -44942.313  382385.999  -57654.164
  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)
 -----------------------------------------------------------------------------------
      2.12301      0.22929      6.50466         0.002520     -0.000807      0.000949
      0.32850     -4.16209      4.76229        -0.004377     -0.001051      0.002050
      1.22074     -2.36896      4.79945        -0.003189      0.000991      0.002130
      0.26720     -1.99344      5.17361        -0.003089      0.004610     -0.002099
      1.42058     -2.43621      3.73175         0.001876     -0.001151      0.003646
      1.97082     -2.68861      5.51902        -0.005359      0.004306      0.006393
     -5.02448     -1.76431      9.71803        -0.000490     -0.000450     -0.000729
     -4.20856     -3.37740      7.78688         0.001494     -0.000017      0.001755
     -3.33739     -0.86512      7.87151         0.000038     -0.002045      0.000202
     -1.75971      0.13307      9.79360         0.000681      0.000496     -0.001790
     -1.74645      1.34304      2.43057         0.001500      0.001949     -0.003462
     -1.71622      1.12287      7.34853        -0.001576     -0.000925     -0.001756
     -1.04529      1.90212      4.89746         0.000359     -0.001788     -0.001510
     -0.79012      3.52340      6.97082         0.002050     -0.001422      0.000558
     -0.73979     -1.33953      7.78975         0.001029     -0.000719     -0.002918
     -0.52723     -1.04587     11.89881         0.000857      0.000429      0.001489
     -4.46978      1.93411      9.64098         0.008517      0.006899      0.003621
      0.72767     -3.49413      7.69440        -0.002620      0.000715     -0.004041
      0.84447      5.57067      6.66182         0.000130      0.000687      0.000200
      0.77232      1.10511      3.07912         0.001225     -0.001318     -0.001145
      0.88627     -1.86445      9.83270        -0.001523     -0.002250      0.001028
      0.87886      1.42911      6.69115         0.000998     -0.000717      0.000145
      1.47987     -4.92310      9.80669        -0.000919      0.001643     -0.000975
      1.92577     -1.14811      7.52826         0.001107      0.001290      0.003022
      1.94848     -0.51500      4.84989         0.000916      0.001011      0.001192
     -2.08975      1.05528     12.22826         0.000616      0.001811     -0.001386
     -5.85417     -1.32397      7.24295        -0.000172     -0.002003      0.000250
     -1.75208      5.95969      7.16643        -0.000082     -0.003496      0.002598
      3.38490      1.20241      3.38361        -0.000550     -0.000285     -0.001370
      3.69285      0.89949      6.61298        -0.000235     -0.001165     -0.001711
      4.54579      3.39267      6.99014        -0.002324      0.000022      0.000475
     -4.60409     -1.83846      8.14840        -0.000877     -0.001359     -0.000944
     -1.87288     -0.24972      8.20324        -0.000802     -0.002087     -0.001909
     -1.86877     -0.30601     11.36435         0.001885      0.000153     -0.000697
     -0.66536      5.03281      6.38704         0.000645     -0.001101     -0.001387
     -0.60759      1.96444      6.47457        -0.000346     -0.001466     -0.001716
     -0.56973      1.97021      3.34421         0.000478     -0.000008     -0.002251
      0.73202     -1.93574      8.22457        -0.000051     -0.000541      0.001431
      0.75803     -1.94079     11.43874         0.000041     -0.000754      0.001542
      0.88287     -4.99778      8.30645        -0.000397      0.001018     -0.000606
      2.08968      0.23634      3.39671        -0.000263     -0.001227     -0.000113
      4.92807      1.87791      6.46709         0.000281      0.002122     -0.000162
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26489690 eV

  ML energy  without entropy=     -319.26489690  ML energy(sigma->0) =     -319.26489690

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.01154295


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      398  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.45466   -14.21702   -13.38767     1.05524    -1.04198    -0.29678
  in kB     -28.78398   -28.31076   -26.65925     2.10134    -2.07493    -0.59099
  external pressure =      -27.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.55 kB
  Total+kin. 34393.101  371859.197  446313.341  -44942.379  382385.964  -57654.174
  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)
 -----------------------------------------------------------------------------------
      2.12301      0.22926      6.50403         0.002568     -0.001422     -0.007024
      0.32919     -4.15898      4.76280         0.008481      0.043714      0.007964
      1.21753     -2.37693      4.79915        -0.045770     -0.097698      0.000751
      0.26718     -1.99348      5.17354        -0.003779      0.006384     -0.002011
      1.42056     -2.43637      3.73146         0.000629     -0.004394      0.001792
      1.97065     -2.68907      5.51903        -0.007967     -0.000259      0.006868
     -5.02447     -1.76426      9.71806        -0.000295      0.000310     -0.000432
     -4.20859     -3.37736      7.78687         0.001346      0.000372      0.001539
     -3.33745     -0.86498      7.87158        -0.000547     -0.000696      0.000969
     -1.75979      0.13320      9.79361         0.000129      0.001610     -0.001736
     -1.74643      1.34308      2.43058         0.001752      0.002482     -0.003396
     -1.71634      1.12300      7.34863        -0.002929      0.000359     -0.000581
     -1.04530      1.90211      4.89746         0.000226     -0.001891     -0.001560
     -0.79022      3.52339      6.97084         0.001060     -0.001527      0.000601
     -0.73981     -1.33956      7.78975         0.000769     -0.001255     -0.003210
     -0.52722     -1.04586     11.89881         0.001111      0.000531      0.001497
     -4.46782      1.93579      9.64109         0.031332      0.023310      0.002876
      0.72772     -3.49409      7.69418        -0.001995      0.001138     -0.006308
      0.84448      5.57066      6.66180         0.000323      0.000481     -0.000045
      0.77232      1.10527      3.07869         0.001322      0.000358     -0.006079
      0.88625     -1.86446      9.83271        -0.001678     -0.002364      0.001083
      0.87883      1.42925      6.69150         0.000713      0.000719      0.004220
      1.47991     -4.92305      9.80667        -0.000560      0.002211     -0.001222
      1.92577     -1.14811      7.52822         0.001169      0.000867      0.002087
      1.94913     -0.51254      4.85010         0.009428      0.030317      0.003641
     -2.08973      1.05537     12.22813         0.001016      0.002776     -0.002863
     -5.85416     -1.32394      7.24296        -0.000058     -0.001611      0.000426
     -1.75216      5.95963      7.16665        -0.000788     -0.003877      0.004663
      3.38504      1.20271      3.38292         0.000923      0.003646     -0.010212
      3.69294      0.89954      6.61332         0.000798     -0.000468      0.002345
      4.54583      3.39270      6.99015        -0.001884      0.000387      0.000560
     -4.60409     -1.83847      8.14843        -0.000938     -0.001635     -0.000626
     -1.87286     -0.24972      8.20324        -0.000451     -0.002223     -0.001982
     -1.86878     -0.30604     11.36438         0.001952     -0.000309     -0.000339
     -0.66544      5.03288      6.38715        -0.000281     -0.000196     -0.000147
     -0.60748      1.96441      6.47456         0.000792     -0.001717     -0.001855
     -0.56961      1.97016      3.34418         0.001948     -0.000734     -0.002472
      0.73208     -1.93565      8.22458         0.000720      0.000405      0.001473
      0.75805     -1.94079     11.43875         0.000257     -0.000823      0.001675
      0.88283     -4.99779      8.30646        -0.000919      0.000801     -0.000606
      2.08971      0.23648      3.39735         0.000157      0.000267      0.007543
      4.92804      1.87787      6.46712        -0.000083      0.001654      0.000134
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26554994 eV

  ML energy  without entropy=     -319.26554994  ML energy(sigma->0) =     -319.26554994

      MLFF:  cpu time      0.0099: real time      0.0163
     LOOP+:  cpu time      0.0099: real time      0.0163

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10789039
    curvature along the dimer direction:  -12.5471
    trial alpha (deg):    2.4284


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      399  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.48379   -14.24256   -13.38907     1.02553    -1.04232    -0.29819
  in kB     -28.84199   -28.36162   -26.66204     2.04216    -2.07560    -0.59379
  external pressure =      -27.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283489.53 kB
  total pressure  = 283461.58 kB
  Total+kin. 31806.551  377106.063  441472.118  -37837.336  384164.789  -49873.214
  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)
 -----------------------------------------------------------------------------------
      2.12301      0.22925      6.50403         0.002444     -0.001579     -0.007349
      0.32936     -4.15875      4.76278        -0.029125      0.007391      0.007668
      1.21744     -2.37687      4.79925        -0.042586     -0.099563     -0.002679
      0.26716     -1.99339      5.17358        -0.005956      0.007032     -0.001055
      1.42052     -2.43642      3.73153         0.000220     -0.003653      0.003001
      1.97063     -2.68903      5.51905        -0.008261     -0.000141      0.007348
     -5.02446     -1.76425      9.71806        -0.000286      0.000134     -0.000490
     -4.20858     -3.37737      7.78687         0.001319      0.000287      0.001564
     -3.33744     -0.86500      7.87158        -0.000403     -0.000614      0.000944
     -1.75977      0.13318      9.79361         0.000237      0.001665     -0.001746
     -1.74643      1.34308      2.43058         0.001791      0.002471     -0.003380
     -1.71633      1.12299      7.34862        -0.002974      0.000510     -0.000491
     -1.04530      1.90211      4.89746         0.000159     -0.001842     -0.001474
     -0.79021      3.52339      6.97083         0.000838     -0.001605      0.000881
     -0.73981     -1.33957      7.78974         0.000749     -0.001248     -0.003244
     -0.52722     -1.04586     11.89881         0.001113      0.000555      0.001520
     -4.46789      1.93560      9.64100         0.068504      0.059474      0.003768
      0.72772     -3.49409      7.69420        -0.001934      0.001150     -0.006584
      0.84449      5.57066      6.66180         0.000419      0.000481     -0.000018
      0.77233      1.10526      3.07871         0.000943      0.000575     -0.006069
      0.88625     -1.86446      9.83271        -0.001687     -0.002326      0.001028
      0.87884      1.42924      6.69149         0.000468      0.000850      0.004256
      1.47990     -4.92305      9.80667        -0.000533      0.002178     -0.001292
      1.92577     -1.14813      7.52821         0.001062      0.000816      0.002308
      1.94914     -0.51260      4.85009         0.009641      0.031521      0.003408
     -2.08972      1.05537     12.22814         0.001023      0.002899     -0.002908
     -5.85416     -1.32394      7.24296        -0.000087     -0.001687      0.000386
     -1.75215      5.95964      7.16663        -0.000938     -0.004109      0.004784
      3.38503      1.20272      3.38292         0.001371      0.003811     -0.010102
      3.69293      0.89954      6.61331         0.000986     -0.000374      0.002362
      4.54582      3.39270      6.99015        -0.001867      0.000401      0.000546
     -4.60409     -1.83848      8.14842        -0.000948     -0.001618     -0.000622
     -1.87286     -0.24973      8.20324        -0.000569     -0.002315     -0.001985
     -1.86877     -0.30605     11.36438         0.001885     -0.000490     -0.000374
     -0.66544      5.03288      6.38714        -0.000168      0.000057     -0.000377
     -0.60749      1.96441      6.47456         0.001232     -0.002093     -0.002197
     -0.56961      1.97016      3.34419         0.002152     -0.000817     -0.002523
      0.73208     -1.93566      8.22458         0.000903      0.000621      0.001599
      0.75805     -1.94079     11.43875         0.000306     -0.000836      0.001697
      0.88283     -4.99779      8.30646        -0.001276      0.000499     -0.000511
      2.08971      0.23647      3.39733         0.000027     -0.000103      0.008192
      4.92804      1.87787      6.46712        -0.000194      0.001632      0.000212
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26553928 eV

  ML energy  without entropy=     -319.26553928  ML energy(sigma->0) =     -319.26553928

      MLFF:  cpu time      0.0098: real time      0.0150
     LOOP+:  cpu time      0.0098: real time      0.0150

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10832145
    alpha smaller than MINROT, no rotation 


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      400  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.57190   -14.15805   -13.38491     1.04753    -1.11966    -0.51039
  in kB     -29.01745   -28.19333   -26.65376     2.08597    -2.22961    -1.01635
  external pressure =      -27.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.51 kB
  Total+kin. 34392.868  371859.314  446313.346  -44942.395  382385.809  -57654.600
  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)
 -----------------------------------------------------------------------------------
      2.12256      0.22932      6.50466         0.044012     -0.001111      0.009217
      0.32910     -4.16130      4.76248        -0.131413     -0.126004      0.000178
      1.22110     -2.36858      4.79988        -0.045081      0.006993     -0.017781
      0.26670     -1.99298      5.17350         0.015190     -0.000998     -0.007698
      1.42073     -2.43631      3.73202         0.004004      0.001403      0.008344
      1.97014     -2.68817      5.51940         0.013998     -0.000851      0.023110
     -5.02451     -1.76432      9.71773        -0.001942     -0.002908      0.025776
     -4.20847     -3.37740      7.78694         0.005240     -0.002778      0.004900
     -3.33859     -0.86597      7.87143         0.101796      0.056324      0.004469
     -1.75964      0.13305      9.79355         0.000671      0.000384     -0.008137
     -1.74674      1.34304      2.42993         0.034446      0.014640      0.025311
     -1.71653      1.12257      7.34853         0.013144      0.017172     -0.017884
     -1.04532      1.90198      4.89703         0.004301     -0.002620      0.032488
     -0.79003      3.52295      6.97088         0.006862      0.016500     -0.003855
     -0.74026     -1.33922      7.78954         0.046459     -0.030118     -0.005091
     -0.52676     -1.04602     11.89912        -0.038727      0.022922     -0.010547
     -4.47014      1.93364      9.64126         0.134426      0.130231      0.006569
      0.72749     -3.49466      7.69414        -0.005099      0.046570     -0.007360
      0.84549      5.57134      6.66185        -0.078795     -0.045094     -0.002791
      0.77203      1.10522      3.07899         0.040923     -0.026256      0.001753
      0.88614     -1.86463      9.83175        -0.002002     -0.003373      0.071539
      0.87867      1.42912      6.69109         0.025465     -0.011747      0.002926
      1.47993     -4.92294      9.80782        -0.015145      0.001999     -0.100430
      1.92544     -1.14854      7.52903         0.038284      0.042394     -0.035524
      1.94853     -0.51495      4.84939         0.001384     -0.002631      0.038856
     -2.08937      1.05481     12.22766        -0.025640      0.048582      0.036681
     -5.85426     -1.32388      7.24288         0.008601     -0.014408      0.006302
     -1.75190      5.95876      7.16602        -0.018323      0.046731      0.050126
      3.38453      1.20215      3.38351         0.024000      0.015689     -0.000751
      3.69415      0.90016      6.61281        -0.114198     -0.070894      0.002398
      4.54566      3.39261      6.99022        -0.007200     -0.001525     -0.000674
     -4.60332     -1.83835      8.14893        -0.060408     -0.024441     -0.035464
     -1.87201     -0.24972      8.20310        -0.075577     -0.014187      0.003688
     -1.86962     -0.30571     11.36438         0.074503     -0.020448     -0.010778
     -0.66574      5.03276      6.38678         0.044689     -0.006509      0.001978
     -0.60702      1.96442      6.47456        -0.045565     -0.005750     -0.012752
     -0.56901      1.97021      3.34453        -0.057302      0.000324     -0.045196
      0.73274     -1.93531      8.22513        -0.062633     -0.038878     -0.025814
      0.75762     -1.94107     11.43897         0.023900      0.005190     -0.015856
      0.88235     -4.99726      8.30574         0.040859     -0.035058      0.051046
      2.08997      0.23669      3.39770        -0.027189     -0.032258     -0.070537
      4.92746      1.87771      6.46667         0.065084      0.046792      0.027266
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26390990 eV

  ML energy  without entropy=     -319.26390990  ML energy(sigma->0) =     -319.26390990

      MLFF:  cpu time      0.0111: real time      0.0123
     LOOP+:  cpu time      0.0111: real time      0.0123

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.18728009


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      401  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.42790   -14.19065   -13.37017     1.08828    -1.02482    -0.29301
  in kB     -28.73069   -28.25824   -26.62439     2.16712    -2.04076    -0.58349
  external pressure =      -27.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.59 kB
  Total+kin. 34393.155  371859.250  446313.376  -44942.313  382385.998  -57654.167
  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)
 -----------------------------------------------------------------------------------
      2.12301      0.22929      6.50466         0.002783     -0.000809      0.001002
      0.32850     -4.16208      4.76229        -0.005184     -0.001844      0.002038
      1.22074     -2.36896      4.79946        -0.003453      0.001029      0.002004
      0.26720     -1.99344      5.17361        -0.002974      0.004574     -0.002134
      1.42058     -2.43621      3.73175         0.001889     -0.001135      0.003676
      1.97082     -2.68861      5.51902        -0.005237      0.004273      0.006499
     -5.02448     -1.76431      9.71803        -0.000499     -0.000466     -0.000561
     -4.20856     -3.37740      7.78688         0.001518     -0.000034      0.001775
     -3.33739     -0.86512      7.87151         0.000682     -0.001676      0.000230
     -1.75971      0.13307      9.79360         0.000681      0.000496     -0.001830
     -1.74646      1.34304      2.43057         0.001709      0.002030     -0.003279
     -1.71622      1.12287      7.34853        -0.001483     -0.000811     -0.001858
     -1.04529      1.90212      4.89746         0.000384     -0.001793     -0.001295
     -0.79012      3.52340      6.97082         0.002081     -0.001309      0.000530
     -0.73979     -1.33953      7.78975         0.001316     -0.000904     -0.002931
     -0.52723     -1.04587     11.89882         0.000606      0.000571      0.001413
     -4.46978      1.93411      9.64098         0.009316      0.007681      0.003640
      0.72766     -3.49413      7.69439        -0.002635      0.001005     -0.004062
      0.84448      5.57068      6.66182        -0.000369      0.000398      0.000181
      0.77232      1.10511      3.07912         0.001476     -0.001476     -0.001127
      0.88627     -1.86445      9.83270        -0.001526     -0.002257      0.001473
      0.87886      1.42911      6.69115         0.001152     -0.000787      0.000163
      1.47987     -4.92309      9.80670        -0.001010      0.001645     -0.001605
      1.92577     -1.14812      7.52827         0.001342      0.001550      0.002779
      1.94848     -0.51500      4.84989         0.000919      0.000988      0.001430
     -2.08975      1.05528     12.22826         0.000450      0.002107     -0.001145
     -5.85417     -1.32397      7.24295        -0.000116     -0.002082      0.000288
     -1.75208      5.95968      7.16643        -0.000198     -0.003178      0.002900
      3.38490      1.20241      3.38361        -0.000395     -0.000184     -0.001366
      3.69286      0.89949      6.61298        -0.000955     -0.001604     -0.001686
      4.54579      3.39266      6.99014        -0.002355      0.000012      0.000468
     -4.60408     -1.83846      8.14840        -0.001252     -0.001504     -0.001163
     -1.87288     -0.24972      8.20324        -0.001276     -0.002165     -0.001875
     -1.86878     -0.30601     11.36435         0.002343      0.000022     -0.000760
     -0.66536      5.03281      6.38704         0.000925     -0.001135     -0.001366
     -0.60758      1.96444      6.47457        -0.000632     -0.001493     -0.001786
     -0.56973      1.97021      3.34421         0.000112     -0.000006     -0.002523
      0.73202     -1.93573      8.22458        -0.000446     -0.000783      0.001260
      0.75803     -1.94079     11.43874         0.000191     -0.000716      0.001431
      0.88287     -4.99777      8.30645        -0.000135      0.000790     -0.000278
      2.08969      0.23634      3.39672        -0.000433     -0.001424     -0.000559
      4.92806      1.87791      6.46709         0.000689      0.002402      0.000011
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26489693 eV

  ML energy  without entropy=     -319.26489693  ML energy(sigma->0) =     -319.26489693

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.01261139


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      402  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.45559   -14.21683   -13.38777     1.05498    -1.04259    -0.29817
  in kB     -28.78584   -28.31037   -26.65945     2.10081    -2.07614    -0.59375
  external pressure =      -27.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.55 kB
  Total+kin. 34393.100  371859.197  446313.341  -44942.380  382385.963  -57654.177
  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)
 -----------------------------------------------------------------------------------
      2.12301      0.22926      6.50403         0.002831     -0.001424     -0.006972
      0.32920     -4.15898      4.76280         0.007675      0.042919      0.007952
      1.21754     -2.37693      4.79915        -0.046035     -0.097660      0.000626
      0.26717     -1.99348      5.17353        -0.003664      0.006348     -0.002047
      1.42057     -2.43637      3.73146         0.000643     -0.004378      0.001821
      1.97065     -2.68907      5.51904        -0.007844     -0.000291      0.006974
     -5.02447     -1.76426      9.71806        -0.000305      0.000294     -0.000264
     -4.20858     -3.37736      7.78687         0.001370      0.000355      0.001558
     -3.33745     -0.86498      7.87158         0.000097     -0.000327      0.000997
     -1.75979      0.13319      9.79361         0.000129      0.001610     -0.001776
     -1.74643      1.34308      2.43058         0.001961      0.002563     -0.003214
     -1.71634      1.12300      7.34863        -0.002836      0.000474     -0.000683
     -1.04530      1.90211      4.89746         0.000251     -0.001896     -0.001345
     -0.79022      3.52338      6.97084         0.001091     -0.001414      0.000573
     -0.73982     -1.33956      7.78975         0.001057     -0.001440     -0.003223
     -0.52722     -1.04586     11.89881         0.000860      0.000674      0.001421
     -4.46782      1.93579      9.64109         0.032131      0.024096      0.002895
      0.72772     -3.49409      7.69418        -0.002010      0.001427     -0.006329
      0.84449      5.57066      6.66180        -0.000176      0.000192     -0.000065
      0.77232      1.10527      3.07869         0.001573      0.000200     -0.006061
      0.88625     -1.86446      9.83270        -0.001681     -0.002371      0.001528
      0.87883      1.42925      6.69150         0.000868      0.000649      0.004238
      1.47991     -4.92304      9.80668        -0.000651      0.002213     -0.001852
      1.92577     -1.14811      7.52823         0.001404      0.001126      0.001843
      1.94913     -0.51254      4.85010         0.009431      0.030294      0.003880
     -2.08973      1.05537     12.22813         0.000850      0.003071     -0.002622
     -5.85416     -1.32394      7.24296        -0.000002     -0.001690      0.000464
     -1.75216      5.95962      7.16665        -0.000903     -0.003559      0.004964
      3.38504      1.20271      3.38292         0.001078      0.003747     -0.010209
      3.69295      0.89955      6.61332         0.000078     -0.000908      0.002371
      4.54582      3.39270      6.99015        -0.001915      0.000378      0.000553
     -4.60409     -1.83847      8.14843        -0.001313     -0.001779     -0.000845
     -1.87286     -0.24972      8.20324        -0.000926     -0.002301     -0.001947
     -1.86878     -0.30604     11.36438         0.002411     -0.000440     -0.000402
     -0.66544      5.03288      6.38715        -0.000002     -0.000229     -0.000125
     -0.60748      1.96441      6.47456         0.000506     -0.001744     -0.001925
     -0.56961      1.97016      3.34419         0.001583     -0.000733     -0.002744
      0.73209     -1.93565      8.22458         0.000324      0.000163      0.001301
      0.75805     -1.94079     11.43875         0.000408     -0.000785      0.001565
      0.88282     -4.99779      8.30645        -0.000658      0.000574     -0.000278
      2.08971      0.23649      3.39735        -0.000013      0.000071      0.007096
      4.92803      1.87787      6.46712         0.000325      0.001935      0.000307
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26554989 eV

  ML energy  without entropy=     -319.26554989  ML energy(sigma->0) =     -319.26554989

      MLFF:  cpu time      0.0117: real time      0.0120
     LOOP+:  cpu time      0.0117: real time      0.0120

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10796822
    curvature along the dimer direction:  -12.5471
    trial alpha (deg):    2.4281


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      403  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.48471   -14.24237   -13.38918     1.02527    -1.04292    -0.29957
  in kB     -28.84383   -28.36123   -26.66225     2.04164    -2.07680    -0.59654
  external pressure =      -27.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283489.52 kB
  total pressure  = 283461.56 kB
  Total+kin. 31804.374  377106.498  441473.817  -37836.382  384165.781  -49873.315
  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)
 -----------------------------------------------------------------------------------
      2.12301      0.22925      6.50403         0.002708     -0.001580     -0.007296
      0.32936     -4.15875      4.76278        -0.029922      0.006604      0.007656
      1.21744     -2.37687      4.79925        -0.042851     -0.099525     -0.002806
      0.26716     -1.99339      5.17358        -0.005841      0.006996     -0.001091
      1.42052     -2.43642      3.73153         0.000233     -0.003637      0.003032
      1.97063     -2.68902      5.51905        -0.008138     -0.000172      0.007454
     -5.02447     -1.76425      9.71806        -0.000295      0.000118     -0.000323
     -4.20858     -3.37737      7.78687         0.001342      0.000270      0.001584
     -3.33745     -0.86500      7.87158         0.000241     -0.000245      0.000972
     -1.75977      0.13318      9.79361         0.000237      0.001665     -0.001786
     -1.74644      1.34308      2.43058         0.002000      0.002552     -0.003198
     -1.71634      1.12298      7.34862        -0.002881      0.000625     -0.000593
     -1.04530      1.90211      4.89746         0.000184     -0.001847     -0.001259
     -0.79021      3.52339      6.97083         0.000869     -0.001491      0.000853
     -0.73981     -1.33956      7.78974         0.001036     -0.001434     -0.003257
     -0.52721     -1.04586     11.89881         0.000862      0.000697      0.001443
     -4.46789      1.93560      9.64101         0.069295      0.060252      0.003787
      0.72772     -3.49409      7.69419        -0.001950      0.001440     -0.006605
      0.84449      5.57066      6.66180        -0.000080      0.000192     -0.000037
      0.77233      1.10526      3.07871         0.001193      0.000418     -0.006051
      0.88625     -1.86446      9.83270        -0.001690     -0.002333      0.001473
      0.87883      1.42924      6.69148         0.000622      0.000780      0.004273
      1.47990     -4.92305      9.80668        -0.000624      0.002180     -0.001922
      1.92577     -1.14813      7.52821         0.001296      0.001075      0.002065
      1.94914     -0.51260      4.85009         0.009644      0.031499      0.003643
     -2.08972      1.05536     12.22813         0.000856      0.003195     -0.002667
     -5.85416     -1.32394      7.24296        -0.000031     -0.001765      0.000424
     -1.75215      5.95964      7.16662        -0.001054     -0.003789      0.005087
      3.38503      1.20271      3.38292         0.001527      0.003912     -0.010098
      3.69294      0.89955      6.61331         0.000267     -0.000813      0.002388
      4.54582      3.39270      6.99015        -0.001898      0.000392      0.000539
     -4.60409     -1.83848      8.14843        -0.001323     -0.001762     -0.000841
     -1.87285     -0.24973      8.20324        -0.001043     -0.002393     -0.001951
     -1.86878     -0.30604     11.36438         0.002344     -0.000621     -0.000437
     -0.66544      5.03288      6.38714         0.000112      0.000023     -0.000355
     -0.60749      1.96441      6.47456         0.000946     -0.002120     -0.002266
     -0.56961      1.97016      3.34419         0.001786     -0.000815     -0.002795
      0.73208     -1.93566      8.22458         0.000508      0.000380      0.001427
      0.75805     -1.94079     11.43875         0.000456     -0.000798      0.001587
      0.88283     -4.99779      8.30645        -0.001013      0.000271     -0.000183
      2.08971      0.23647      3.39734        -0.000144     -0.000303      0.007747
      4.92803      1.87787      6.46711         0.000214      0.001913      0.000385
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26553873 eV

  ML energy  without entropy=     -319.26553873  ML energy(sigma->0) =     -319.26553873

      MLFF:  cpu time      0.0117: real time      0.0120
     LOOP+:  cpu time      0.0117: real time      0.0120

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10839391
    alpha smaller than MINROT, no rotation 


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      404  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.47717   -14.08952   -13.39379     1.13314    -1.10604    -0.46864
  in kB     -28.82880   -28.05687   -26.67143     2.25645    -2.20249    -0.93321
  external pressure =      -27.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.61 kB
  Total+kin. 34393.057  371859.451  446313.329  -44942.224  382385.836  -57654.517
  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)
 -----------------------------------------------------------------------------------
      2.12282      0.22925      6.50477         0.033092     -0.000840      0.008301
      0.32861     -4.16164      4.76261        -0.011440     -0.010026      0.003173
      1.22094     -2.36818      4.80002        -0.036437      0.009444     -0.014035
      0.26650     -1.99264      5.17334         0.012144     -0.000547     -0.007038
      1.42087     -2.43639      3.73231         0.003863      0.001290      0.006768
      1.96978     -2.68784      5.51989         0.010933     -0.000717      0.020078
     -5.02455     -1.76436      9.71771        -0.002191     -0.002330      0.022691
     -4.20835     -3.37740      7.78708         0.005084     -0.004070      0.002524
     -3.33845     -0.86605      7.87145         0.087770      0.049029      0.003305
     -1.75959      0.13309      9.79341         0.000588     -0.001597     -0.005769
     -1.74658      1.34321      2.42971         0.030412      0.012425      0.022481
     -1.71662      1.12253      7.34837         0.012005      0.013705     -0.016252
     -1.04529      1.90184      4.89696         0.003856     -0.002237      0.025639
     -0.78986      3.52288      6.97092         0.006274      0.015960     -0.006172
     -0.74012     -1.33932      7.78932         0.039343     -0.025241     -0.003147
     -0.52675     -1.04596     11.89921        -0.033748      0.020198     -0.009636
     -4.46945      1.93421      9.64153         0.013628      0.012965      0.003392
      0.72729     -3.49454      7.69384        -0.003642      0.039524     -0.003382
      0.84539      5.57132      6.66186        -0.068459     -0.038927     -0.003795
      0.77217      1.10509      3.07893         0.030225     -0.019903      0.000959
      0.88603     -1.86479      9.83193        -0.001939     -0.003346      0.065407
      0.87878      1.42905      6.69109         0.019556     -0.010249      0.001590
      1.47985     -4.92282      9.80761        -0.013307      0.003033     -0.087661
      1.92557     -1.14839      7.52920         0.032298      0.034958     -0.029029
      1.94858     -0.51498      4.84953         0.000275     -0.004443      0.033812
     -2.08936      1.05501     12.22761        -0.022945      0.041540      0.032182
     -5.85426     -1.32405      7.24291         0.007522     -0.011723      0.004717
     -1.75193      5.95857      7.16628        -0.014555      0.040106      0.041811
      3.38452      1.20214      3.38344         0.023134      0.014288     -0.000521
      3.69398      0.89998      6.61267        -0.089676     -0.055788      0.002245
      4.54547      3.39262      6.99025        -0.006372     -0.001745      0.000861
     -4.60348     -1.83847      8.14880        -0.050355     -0.019499     -0.028221
     -1.87217     -0.24989      8.20296        -0.062705     -0.009455      0.003600
     -1.86937     -0.30573     11.36432         0.061970     -0.015583     -0.009965
     -0.66563      5.03267      6.38668         0.038752     -0.006353      0.007031
     -0.60711      1.96430      6.47442        -0.036793     -0.006472     -0.008045
     -0.56906      1.97021      3.34430        -0.046589     -0.003070     -0.035882
      0.73265     -1.93541      8.22519        -0.053937     -0.032931     -0.028444
      0.75767     -1.94110     11.43907         0.018270      0.006373     -0.016694
      0.88238     -4.99723      8.30577         0.034377     -0.031714      0.041045
      2.08991      0.23654      3.39756        -0.020514     -0.029766     -0.061377
      4.92756      1.87792      6.46670         0.050231      0.033736      0.021452
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26433074 eV

  ML energy  without entropy=     -319.26433074  ML energy(sigma->0) =     -319.26433074

      MLFF:  cpu time      0.0117: real time      0.0120
     LOOP+:  cpu time      0.0117: real time      0.0120

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10563662


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      405  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.42984   -14.18683   -13.37112     1.08997    -1.02792    -0.29971
  in kB     -28.73456   -28.25065   -26.62629     2.17049    -2.04693    -0.59683
  external pressure =      -27.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.59 kB
  Total+kin. 34393.151  371859.257  446313.374  -44942.310  382385.992  -57654.180
  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)
 -----------------------------------------------------------------------------------
      2.12300      0.22929      6.50466         0.003943     -0.000809      0.001281
      0.32850     -4.16206      4.76230        -0.005423     -0.002156      0.002081
      1.22075     -2.36893      4.79948        -0.004712      0.001351      0.001394
      0.26717     -1.99341      5.17360        -0.002397      0.004379     -0.002322
      1.42059     -2.43621      3.73177         0.001964     -0.001043      0.003793
      1.97078     -2.68858      5.51906        -0.004620      0.004083      0.007016
     -5.02448     -1.76431      9.71802        -0.000563     -0.000537      0.000325
     -4.20856     -3.37740      7.78689         0.001654     -0.000188      0.001804
     -3.33743     -0.86516      7.87151         0.004006      0.000256      0.000353
     -1.75971      0.13307      9.79360         0.000677      0.000416     -0.001980
     -1.74646      1.34305      2.43054         0.002806      0.002428     -0.002295
     -1.71624      1.12286      7.34852        -0.000968     -0.000257     -0.002408
     -1.04529      1.90211      4.89744         0.000517     -0.001810     -0.000267
     -0.79011      3.52338      6.97083         0.002241     -0.000649      0.000274
     -0.73980     -1.33952      7.78973         0.002768     -0.001832     -0.002939
     -0.52721     -1.04587     11.89883        -0.000708      0.001322      0.000990
     -4.46977      1.93411      9.64100         0.009481      0.007883      0.003631
      0.72765     -3.49415      7.69437        -0.002674      0.002474     -0.004035
      0.84451      5.57070      6.66182        -0.002968     -0.001100      0.000028
      0.77232      1.10511      3.07911         0.002572     -0.002178     -0.001047
      0.88626     -1.86447      9.83267        -0.001542     -0.002298      0.003908
      0.87886      1.42911      6.69114         0.001854     -0.001147      0.000218
      1.47987     -4.92308      9.80673        -0.001483      0.001697     -0.004893
      1.92576     -1.14813      7.52830         0.002519      0.002823      0.001567
      1.94848     -0.51500      4.84987         0.000895      0.000783      0.002663
     -2.08973      1.05527     12.22823        -0.000444      0.003610      0.000127
     -5.85417     -1.32397      7.24295         0.000177     -0.002450      0.000458
     -1.75208      5.95964      7.16642        -0.000745     -0.001522      0.004389
      3.38488      1.20240      3.38360         0.000501      0.000367     -0.001333
      3.69290      0.89951      6.61297        -0.004337     -0.003667     -0.001537
      4.54578      3.39266      6.99015        -0.002508     -0.000054      0.000483
     -4.60406     -1.83846      8.14841        -0.003120     -0.002183     -0.002198
     -1.87285     -0.24973      8.20323        -0.003627     -0.002449     -0.001669
     -1.86880     -0.30600     11.36435         0.004618     -0.000578     -0.001108
     -0.66537      5.03280      6.38702         0.002372     -0.001332     -0.001043
     -0.60756      1.96443      6.47457        -0.002012     -0.001685     -0.002025
     -0.56970      1.97021      3.34421        -0.001672     -0.000126     -0.003798
      0.73204     -1.93572      8.22460        -0.002486     -0.002008      0.000130
      0.75802     -1.94080     11.43875         0.000881     -0.000445      0.000736
      0.88285     -4.99775      8.30642         0.001186     -0.000448      0.001303
      2.08969      0.23635      3.39675        -0.001197     -0.002512     -0.002883
      4.92804      1.87791      6.46707         0.002574      0.003592      0.000827
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26489774 eV

  ML energy  without entropy=     -319.26489774  ML energy(sigma->0) =     -319.26489774

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.01285303


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      406  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.45752   -14.21301   -13.38870     1.05667    -1.04569    -0.30487
  in kB     -28.78967   -28.30276   -26.66130     2.10418    -2.08231    -0.60710
  external pressure =      -27.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.55 kB
  Total+kin. 34393.096  371859.205  446313.339  -44942.376  382385.957  -57654.190
  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)
 -----------------------------------------------------------------------------------
      2.12300      0.22926      6.50403         0.003988     -0.001425     -0.006696
      0.32920     -4.15896      4.76281         0.007434      0.042601      0.007998
      1.21754     -2.37690      4.79917        -0.047291     -0.097338      0.000022
      0.26715     -1.99344      5.17352        -0.003091      0.006149     -0.002234
      1.42058     -2.43638      3.73148         0.000720     -0.004285      0.001931
      1.97061     -2.68904      5.51907        -0.007223     -0.000476      0.007493
     -5.02447     -1.76426      9.71805        -0.000369      0.000223      0.000622
     -4.20858     -3.37736      7.78688         0.001506      0.000201      0.001587
     -3.33749     -0.86502      7.87158         0.003421      0.001604      0.001119
     -1.75978      0.13320      9.79361         0.000125      0.001530     -0.001926
     -1.74644      1.34309      2.43055         0.003058      0.002961     -0.002230
     -1.71636      1.12298      7.34862        -0.002321      0.001028     -0.001232
     -1.04530      1.90210      4.89744         0.000384     -0.001913     -0.000318
     -0.79021      3.52336      6.97084         0.001251     -0.000755      0.000317
     -0.73983     -1.33955      7.78973         0.002508     -0.002368     -0.003231
     -0.52720     -1.04586     11.89883        -0.000454      0.001424      0.000998
     -4.46781      1.93579      9.64112         0.032296      0.024300      0.002885
      0.72771     -3.49411      7.69415        -0.002049      0.002895     -0.006301
      0.84452      5.57068      6.66181        -0.002775     -0.001306     -0.000218
      0.77232      1.10527      3.07869         0.002669     -0.000502     -0.005982
      0.88624     -1.86448      9.83267        -0.001697     -0.002413      0.003964
      0.87883      1.42924      6.69150         0.001570      0.000288      0.004293
      1.47991     -4.92303      9.80671        -0.001125      0.002264     -0.005139
      1.92576     -1.14813      7.52826         0.002581      0.002399      0.000632
      1.94913     -0.51254      4.85008         0.009406      0.030084      0.005121
     -2.08971      1.05536     12.22810        -0.000044      0.004574     -0.001351
     -5.85416     -1.32394      7.24296         0.000291     -0.002058      0.000634
     -1.75215      5.95958      7.16665        -0.001450     -0.001907      0.006449
      3.38503      1.20270      3.38292         0.001974      0.004297     -0.010177
      3.69299      0.89957      6.61330        -0.003303     -0.002971      0.002519
      4.54581      3.39270      6.99016        -0.002068      0.000311      0.000568
     -4.60406     -1.83847      8.14844        -0.003179     -0.002459     -0.001880
     -1.87283     -0.24972      8.20323        -0.003277     -0.002585     -0.001742
     -1.86880     -0.30603     11.36438         0.004685     -0.001039     -0.000749
     -0.66545      5.03288      6.38713         0.001446     -0.000426      0.000197
     -0.60746      1.96440      6.47455        -0.000874     -0.001933     -0.002163
     -0.56958      1.97016      3.34419        -0.000201     -0.000852     -0.004018
      0.73211     -1.93564      8.22461        -0.001715     -0.001062      0.000173
      0.75803     -1.94081     11.43877         0.001097     -0.000514      0.000870
      0.88280     -4.99777      8.30643         0.000662     -0.000663      0.001303
      2.08972      0.23649      3.39738        -0.000776     -0.001009      0.004771
      4.92801      1.87787      6.46710         0.002211      0.003125      0.001122
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26554901 eV

  ML energy  without entropy=     -319.26554901  ML energy(sigma->0) =     -319.26554901

      MLFF:  cpu time      0.0166: real time      0.0168
     LOOP+:  cpu time      0.0166: real time      0.0168

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10821825
    curvature along the dimer direction:  -12.5468
    trial alpha (deg):    2.4269


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      407  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.48662   -14.23853   -13.39014     1.02698    -1.04602    -0.30627
  in kB     -28.84762   -28.35359   -26.66417     2.04505    -2.08297    -0.60989
  external pressure =      -27.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283490.84 kB
  total pressure  = 283462.89 kB
  Total+kin. 31806.447  377109.986  441472.235  -37833.610  384164.219  -49874.432
  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)
 -----------------------------------------------------------------------------------
      2.12300      0.22925      6.50403         0.003868     -0.001581     -0.007015
      0.32936     -4.15873      4.76279        -0.030135      0.006311      0.007703
      1.21745     -2.37684      4.79927        -0.044108     -0.099200     -0.003429
      0.26713     -1.99336      5.17357        -0.005266      0.006795     -0.001278
      1.42053     -2.43642      3.73155         0.000307     -0.003544      0.003158
      1.97059     -2.68899      5.51908        -0.007516     -0.000359      0.007975
     -5.02447     -1.76426      9.71805        -0.000359      0.000047      0.000562
     -4.20857     -3.37737      7.78688         0.001479      0.000116      0.001612
     -3.33749     -0.86504      7.87157         0.003566      0.001688      0.001094
     -1.75977      0.13318      9.79360         0.000233      0.001585     -0.001936
     -1.74644      1.34309      2.43054         0.003099      0.002950     -0.002213
     -1.71635      1.12297      7.34862        -0.002366      0.001180     -0.001144
     -1.04530      1.90210      4.89744         0.000317     -0.001864     -0.000230
     -0.79020      3.52337      6.97084         0.001029     -0.000830      0.000598
     -0.73983     -1.33956      7.78972         0.002487     -0.002362     -0.003264
     -0.52720     -1.04586     11.89883        -0.000452      0.001448      0.001020
     -4.46788      1.93561      9.64103         0.069433      0.060430      0.003776
      0.72770     -3.49411      7.69417        -0.001989      0.002910     -0.006577
      0.84453      5.57068      6.66180        -0.002679     -0.001307     -0.000190
      0.77232      1.10526      3.07870         0.002289     -0.000284     -0.005972
      0.88624     -1.86448      9.83267        -0.001707     -0.002375      0.003909
      0.87883      1.42923      6.69148         0.001320      0.000422      0.004328
      1.47990     -4.92304      9.80671        -0.001098      0.002232     -0.005214
      1.92576     -1.14814      7.52825         0.002473      0.002348      0.000853
      1.94915     -0.51260      4.85008         0.009620      0.031295      0.004867
     -2.08971      1.05535     12.22811        -0.000039      0.004699     -0.001393
     -5.85416     -1.32394      7.24296         0.000262     -0.002134      0.000594
     -1.75214      5.95959      7.16662        -0.001606     -0.002125      0.006583
      3.38501      1.20270      3.38291         0.002427      0.004466     -0.010067
      3.69299      0.89957      6.61330        -0.003114     -0.002876      0.002535
      4.54581      3.39269      6.99015        -0.002051      0.000326      0.000554
     -4.60406     -1.83848      8.14844        -0.003191     -0.002442     -0.001875
     -1.87283     -0.24973      8.20323        -0.003395     -0.002678     -0.001745
     -1.86880     -0.30603     11.36438         0.004618     -0.001221     -0.000786
     -0.66545      5.03288      6.38713         0.001562     -0.000174     -0.000035
     -0.60747      1.96441      6.47455        -0.000431     -0.002314     -0.002504
     -0.56958      1.97016      3.34419         0.000000     -0.000934     -0.004070
      0.73211     -1.93564      8.22461        -0.001530     -0.000845      0.000297
      0.75803     -1.94081     11.43877         0.001146     -0.000528      0.000892
      0.88281     -4.99777      8.30643         0.000311     -0.000967      0.001399
      2.08972      0.23648      3.39737        -0.000911     -0.001404      0.005426
      4.92801      1.87787      6.46710         0.002096      0.003100      0.001203
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26553779 eV

  ML energy  without entropy=     -319.26553779  ML energy(sigma->0) =     -319.26553779

      MLFF:  cpu time      0.0154: real time      0.0233
     LOOP+:  cpu time      0.0154: real time      0.0233

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10861811
    alpha smaller than MINROT, no rotation 


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      408  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.46245   -14.07749   -13.39551     1.14759    -1.10416    -0.46164
  in kB     -28.79950   -28.03291   -26.67487     2.28523    -2.19874    -0.91928
  external pressure =      -27.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.63 kB
  Total+kin. 34393.086  371859.475  446313.325  -44942.195  382385.840  -57654.503
  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)
 -----------------------------------------------------------------------------------
      2.12287      0.22924      6.50479         0.031243     -0.000941      0.008178
      0.32853     -4.16168      4.76264         0.008944      0.009679      0.003728
      1.22090     -2.36807      4.80006        -0.034865      0.009917     -0.013359
      0.26644     -1.99255      5.17329         0.011633     -0.000495     -0.006942
      1.42091     -2.43641      3.73238         0.003872      0.001340      0.006432
      1.96968     -2.68775      5.52002         0.010409     -0.000682      0.019526
     -5.02456     -1.76436      9.71770        -0.002258     -0.002253      0.022235
     -4.20832     -3.37741      7.78711         0.005098     -0.004386      0.002041
     -3.33843     -0.86608      7.87145         0.085664      0.047964      0.003126
     -1.75957      0.13309      9.79337         0.000597     -0.002030     -0.005312
     -1.74655      1.34325      2.42965         0.029846      0.012051      0.022138
     -1.71665      1.12251      7.34833         0.011949      0.013086     -0.016013
     -1.04528      1.90181      4.89694         0.003830     -0.002156      0.024286
     -0.78982      3.52285      6.97093         0.006210      0.016210     -0.006744
     -0.74009     -1.33934      7.78926         0.038171     -0.024417     -0.002701
     -0.52674     -1.04595     11.89924        -0.032952      0.019718     -0.009648
     -4.46932      1.93432      9.64160        -0.007002     -0.007069      0.002840
      0.72724     -3.49452      7.69377        -0.003315      0.038452     -0.002504
      0.84537      5.57133      6.66186        -0.066993     -0.038076     -0.004068
      0.77220      1.10506      3.07891         0.028057     -0.018620      0.000822
      0.88600     -1.86484      9.83196        -0.001951     -0.003368      0.064992
      0.87880      1.42903      6.69109         0.018375     -0.009933      0.001334
      1.47982     -4.92279      9.80757        -0.012993      0.003296     -0.085875
      1.92560     -1.14836      7.52925         0.031303      0.033744     -0.028020
      1.94859     -0.51498      4.84956         0.000014     -0.004892      0.033322
     -2.08935      1.05505     12.22759        -0.022642      0.040504      0.031602
     -5.85426     -1.32409      7.24291         0.007304     -0.011435      0.004411
     -1.75193      5.95851      7.16633        -0.013802      0.039155      0.040463
      3.38451      1.20214      3.38342         0.023261      0.014168     -0.000449
      3.69395      0.89994      6.61263        -0.085179     -0.052959      0.002228
      4.54543      3.39261      6.99026        -0.006256     -0.001700      0.001205
     -4.60350     -1.83851      8.14878        -0.048876     -0.018500     -0.027236
     -1.87220     -0.24993      8.20293        -0.060578     -0.008478      0.003517
     -1.86932     -0.30573     11.36430         0.060009     -0.014724     -0.009825
     -0.66561      5.03264      6.38665         0.037688     -0.006337      0.008489
     -0.60713      1.96427      6.47438        -0.035337     -0.006795     -0.007084
     -0.56906      1.97021      3.34425        -0.044703     -0.003889     -0.034107
      0.73263     -1.93543      8.22522        -0.052579     -0.031997     -0.029591
      0.75767     -1.94112     11.43909         0.017412      0.006998     -0.016849
      0.88238     -4.99722      8.30577         0.033291     -0.031368      0.039290
      2.08990      0.23651      3.39754        -0.019191     -0.029658     -0.060359
      4.92758      1.87797      6.46669         0.047289      0.030877      0.020481
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26437081 eV

  ML energy  without entropy=     -319.26437081  ML energy(sigma->0) =     -319.26437081

      MLFF:  cpu time      0.0153: real time      0.0154
     LOOP+:  cpu time      0.0153: real time      0.0154

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10032496


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      409  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.43023   -14.18562   -13.37140     1.09061    -1.02878    -0.30152
  in kB     -28.73532   -28.24824   -26.62686     2.17176    -2.04863    -0.60043
  external pressure =      -27.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.59 kB
  Total+kin. 34393.150  371859.260  446313.373  -44942.309  382385.990  -57654.184
  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)
 -----------------------------------------------------------------------------------
      2.12300      0.22929      6.50466         0.004249     -0.000811      0.001358
      0.32850     -4.16206      4.76231        -0.005262     -0.002024      0.002100
      1.22075     -2.36892      4.79948        -0.005049      0.001446      0.001230
      0.26716     -1.99340      5.17360        -0.002241      0.004324     -0.002374
      1.42060     -2.43622      3.73178         0.001986     -0.001016      0.003823
      1.97076     -2.68857      5.51907        -0.004452      0.004030      0.007156
     -5.02448     -1.76431      9.71802        -0.000582     -0.000556      0.000570
     -4.20855     -3.37740      7.78689         0.001692     -0.000235      0.001806
     -3.33745     -0.86517      7.87151         0.004919      0.000789      0.000385
     -1.75970      0.13307      9.79359         0.000676      0.000389     -0.002017
     -1.74646      1.34305      2.43053         0.003109      0.002536     -0.002022
     -1.71624      1.12285      7.34852        -0.000823     -0.000107     -0.002560
     -1.04529      1.90211      4.89744         0.000554     -0.001813      0.000008
     -0.79011      3.52337      6.97083         0.002285     -0.000461      0.000196
     -0.73981     -1.33952      7.78973         0.003163     -0.002084     -0.002936
     -0.52721     -1.04587     11.89884        -0.001069      0.001528      0.000871
     -4.46976      1.93412      9.64101         0.009296      0.007716      0.003622
      0.72765     -3.49415      7.69437        -0.002681      0.002876     -0.004017
      0.84452      5.57071      6.66182        -0.003684     -0.001513     -0.000019
      0.77232      1.10511      3.07911         0.002857     -0.002362     -0.001026
      0.88625     -1.86447      9.83266        -0.001546     -0.002310      0.004590
      0.87885      1.42911      6.69114         0.002038     -0.001245      0.000230
      1.47987     -4.92308      9.80674        -0.001613      0.001714     -0.005799
      1.92576     -1.14813      7.52831         0.002840      0.003168      0.001237
      1.94849     -0.51500      4.84987         0.000885      0.000720      0.003005
     -2.08973      1.05527     12.22823        -0.000693      0.004022      0.000479
     -5.85417     -1.32397      7.24295         0.000257     -0.002551      0.000503
     -1.75208      5.95963      7.16642        -0.000891     -0.001066      0.004793
      3.38488      1.20239      3.38360         0.000755      0.000521     -0.001323
      3.69291      0.89952      6.61297        -0.005240     -0.004217     -0.001496
      4.54577      3.39266      6.99015        -0.002550     -0.000073      0.000491
     -4.60405     -1.83846      8.14842        -0.003630     -0.002364     -0.002478
     -1.87285     -0.24973      8.20323        -0.004266     -0.002518     -0.001612
     -1.86881     -0.30600     11.36435         0.005237     -0.000737     -0.001204
     -0.66537      5.03280      6.38702         0.002768     -0.001387     -0.000936
     -0.60756      1.96443      6.47457        -0.002384     -0.001742     -0.002081
     -0.56969      1.97021      3.34421        -0.002153     -0.000169     -0.004137
      0.73205     -1.93572      8.22461        -0.003045     -0.002343     -0.000200
      0.75801     -1.94080     11.43876         0.001065     -0.000362      0.000539
      0.88285     -4.99775      8.30642         0.001546     -0.000793      0.001729
      2.08970      0.23635      3.39676        -0.001398     -0.002817     -0.003526
      4.92804      1.87791      6.46707         0.003072      0.003895      0.001046
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26489778 eV

  ML energy  without entropy=     -319.26489778  ML energy(sigma->0) =     -319.26489778

      MLFF:  cpu time      0.0157: real time      0.0279
     LOOP+:  cpu time      0.0157: real time      0.0279

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.01261233


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      410  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.45790   -14.21179   -13.38898     1.05731    -1.04654    -0.30668
  in kB     -28.79042   -28.30035   -26.66186     2.10545    -2.08401    -0.61071
  external pressure =      -27.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.55 kB
  Total+kin. 34393.095  371859.207  446313.338  -44942.375  382385.955  -57654.194
  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)
 -----------------------------------------------------------------------------------
      2.12300      0.22926      6.50404         0.004294     -0.001427     -0.006619
      0.32920     -4.15896      4.76282         0.007593      0.042732      0.008017
      1.21755     -2.37689      4.79918        -0.047628     -0.097242     -0.000141
      0.26714     -1.99344      5.17352        -0.002936      0.006093     -0.002286
      1.42058     -2.43638      3.73149         0.000742     -0.004258      0.001958
      1.97060     -2.68903      5.51908        -0.007053     -0.000527      0.007633
     -5.02447     -1.76426      9.71805        -0.000387      0.000204      0.000867
     -4.20857     -3.37736      7.78688         0.001544      0.000154      0.001590
     -3.33751     -0.86503      7.87158         0.004333      0.002137      0.001151
     -1.75978      0.13320      9.79360         0.000124      0.001503     -0.001964
     -1.74644      1.34309      2.43054         0.003361      0.003069     -0.001956
     -1.71636      1.12298      7.34862        -0.002176      0.001177     -0.001384
     -1.04530      1.90210      4.89743         0.000421     -0.001917     -0.000043
     -0.79021      3.52336      6.97084         0.001295     -0.000566      0.000239
     -0.73983     -1.33955      7.78973         0.002903     -0.002620     -0.003228
     -0.52719     -1.04586     11.89883        -0.000815      0.001630      0.000878
     -4.46780      1.93579      9.64112         0.032113      0.024133      0.002876
      0.72770     -3.49411      7.69415        -0.002056      0.003297     -0.006284
      0.84453      5.57069      6.66181        -0.003491     -0.001719     -0.000264
      0.77231      1.10527      3.07868         0.002953     -0.000686     -0.005961
      0.88624     -1.86448      9.83266        -0.001702     -0.002425      0.004645
      0.87883      1.42924      6.69150         0.001754      0.000190      0.004305
      1.47991     -4.92303      9.80672        -0.001254      0.002282     -0.006045
      1.92576     -1.14813      7.52828         0.002902      0.002744      0.000302
      1.94913     -0.51254      4.85008         0.009396      0.030020      0.005465
     -2.08971      1.05536     12.22810        -0.000293      0.004986     -0.000999
     -5.85417     -1.32394      7.24296         0.000371     -0.002159      0.000679
     -1.75215      5.95957      7.16665        -0.001596     -0.001452      0.006853
      3.38502      1.20270      3.38291         0.002228      0.004451     -0.010168
      3.69300      0.89957      6.61330        -0.004206     -0.003521      0.002560
      4.54581      3.39270      6.99016        -0.002110      0.000293      0.000576
     -4.60406     -1.83847      8.14845        -0.003689     -0.002639     -0.002161
     -1.87282     -0.24973      8.20323        -0.003916     -0.002653     -0.001685
     -1.86881     -0.30603     11.36437         0.005304     -0.001198     -0.000845
     -0.66546      5.03288      6.38713         0.001842     -0.000482      0.000304
     -0.60746      1.96440      6.47455        -0.001247     -0.001989     -0.002219
     -0.56957      1.97016      3.34419        -0.000683     -0.000895     -0.004357
      0.73212     -1.93564      8.22461        -0.002275     -0.001397     -0.000158
      0.75803     -1.94081     11.43877         0.001282     -0.000431      0.000672
      0.88280     -4.99776      8.30642         0.001022     -0.001008      0.001729
      2.08972      0.23650      3.39739        -0.000976     -0.001312      0.004127
      4.92801      1.87787      6.46710         0.002710      0.003429      0.001341
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26554850 eV

  ML energy  without entropy=     -319.26554850  ML energy(sigma->0) =     -319.26554850

      MLFF:  cpu time      0.0153: real time      0.0167
     LOOP+:  cpu time      0.0153: real time      0.0167

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10827939
    curvature along the dimer direction:  -12.5467
    trial alpha (deg):    2.4266


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      411  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.48699   -14.23731   -13.39043     1.02762    -1.04687    -0.30808
  in kB     -28.84836   -28.35116   -26.66474     2.04634    -2.08466    -0.61350
  external pressure =      -27.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283491.31 kB
  total pressure  = 283463.35 kB
  Total+kin. 31807.809  377111.128  441471.125  -37832.925  384163.404  -49874.741
  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)
 -----------------------------------------------------------------------------------
      2.12300      0.22925      6.50403         0.004175     -0.001582     -0.006937
      0.32936     -4.15873      4.76280        -0.029969      0.006448      0.007723
      1.21745     -2.37683      4.79928        -0.044444     -0.099103     -0.003598
      0.26712     -1.99335      5.17356        -0.005110      0.006739     -0.001330
      1.42054     -2.43643      3.73156         0.000328     -0.003517      0.003190
      1.97058     -2.68898      5.51909        -0.007347     -0.000412      0.008116
     -5.02447     -1.76426      9.71804        -0.000378      0.000027      0.000807
     -4.20857     -3.37737      7.78688         0.001517      0.000069      0.001615
     -3.33750     -0.86505      7.87157         0.004480      0.002220      0.001126
     -1.75976      0.13318      9.79360         0.000232      0.001558     -0.001973
     -1.74644      1.34309      2.43053         0.003402      0.003058     -0.001940
     -1.71636      1.12297      7.34862        -0.002221      0.001330     -0.001297
     -1.04530      1.90210      4.89743         0.000354     -0.001868      0.000044
     -0.79020      3.52336      6.97084         0.001073     -0.000641      0.000520
     -0.73983     -1.33955      7.78972         0.002882     -0.002614     -0.003261
     -0.52719     -1.04586     11.89883        -0.000813      0.001654      0.000901
     -4.46787      1.93561      9.64103         0.069243      0.060257      0.003766
      0.72770     -3.49411      7.69417        -0.001996      0.003312     -0.006560
      0.84454      5.57069      6.66180        -0.003395     -0.001719     -0.000237
      0.77232      1.10526      3.07870         0.002573     -0.000467     -0.005951
      0.88624     -1.86448      9.83266        -0.001711     -0.002387      0.004591
      0.87883      1.42923      6.69148         0.001504      0.000324      0.004340
      1.47990     -4.92303      9.80672        -0.001228      0.002249     -0.006121
      1.92576     -1.14815      7.52826         0.002794      0.002693      0.000523
      1.94915     -0.51260      4.85007         0.009610      0.031232      0.005206
     -2.08970      1.05535     12.22810        -0.000288      0.005112     -0.001041
     -5.85416     -1.32394      7.24296         0.000342     -0.002234      0.000639
     -1.75214      5.95958      7.16662        -0.001753     -0.001667      0.006990
      3.38501      1.20270      3.38291         0.002682      0.004621     -0.010057
      3.69300      0.89957      6.61329        -0.004017     -0.003425      0.002577
      4.54581      3.39269      6.99016        -0.002093      0.000308      0.000562
     -4.60406     -1.83848      8.14845        -0.003701     -0.002623     -0.002155
     -1.87282     -0.24973      8.20323        -0.004033     -0.002747     -0.001688
     -1.86881     -0.30603     11.36437         0.005237     -0.001381     -0.000882
     -0.66545      5.03287      6.38712         0.001959     -0.000230      0.000072
     -0.60746      1.96441      6.47455        -0.000803     -0.002373     -0.002561
     -0.56957      1.97016      3.34419        -0.000482     -0.000977     -0.004409
      0.73212     -1.93564      8.22461        -0.002090     -0.001180     -0.000034
      0.75803     -1.94081     11.43877         0.001330     -0.000444      0.000695
      0.88280     -4.99776      8.30642         0.000672     -0.001312      0.001825
      2.08972      0.23648      3.39738        -0.001112     -0.001713      0.004783
      4.92801      1.87787      6.46710         0.002594      0.003403      0.001422
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26553741 eV

  ML energy  without entropy=     -319.26553741  ML energy(sigma->0) =     -319.26553741

      MLFF:  cpu time      0.0158: real time      0.0160
     LOOP+:  cpu time      0.0158: real time      0.0160

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10867234
    alpha smaller than MINROT, no rotation 


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      412  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.38760   -14.05447   -13.39714     1.19648    -1.07357    -0.38157
  in kB     -28.65043   -27.98707   -26.67810     2.38258    -2.13783    -0.75984
  external pressure =      -27.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.69 kB
  Total+kin. 34393.235  371859.521  446313.322  -44942.098  382385.901  -57654.343
  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)
 -----------------------------------------------------------------------------------
      2.12315      0.22919      6.50489         0.014561     -0.001550      0.005611
      0.32817     -4.16193      4.76274         0.098030      0.096406      0.005865
      1.22066     -2.36779      4.80011        -0.018524      0.009656     -0.005808
      0.26635     -1.99233      5.17317         0.005123      0.001149     -0.005165
      1.42102     -2.43645      3.73259         0.003405      0.000977      0.003998
      1.96947     -2.68753      5.52041         0.003544      0.000903      0.013221
     -5.02459     -1.76440      9.71776        -0.002100     -0.001423      0.013768
     -4.20823     -3.37742      7.78721         0.004205     -0.004749     -0.000396
     -3.33804     -0.86597      7.87148         0.052150      0.029163      0.001503
     -1.75954      0.13311      9.79326         0.000704     -0.003469     -0.002119
     -1.74634      1.34339      2.42958         0.019385      0.007471      0.013517
     -1.71667      1.12252      7.34818         0.008074      0.006245     -0.010952
     -1.04525      1.90171      4.89698         0.002793     -0.001650      0.010544
     -0.78969      3.52286      6.97093         0.004775      0.012826     -0.007584
     -0.73987     -1.33948      7.78910         0.022318     -0.013918     -0.000534
     -0.52684     -1.04584     11.89927        -0.019843      0.012072     -0.006792
     -4.46881      1.93475      9.64179        -0.096767     -0.094577      0.000530
      0.72710     -3.49431      7.69356        -0.001478      0.023015      0.001417
      0.84508      5.57119      6.66186        -0.041664     -0.023449     -0.004278
      0.77239      1.10491      3.07887         0.010028     -0.007562     -0.000373
      0.88592     -1.86496      9.83231        -0.001920     -0.003183      0.045767
      0.87894      1.42895      6.69110         0.007784     -0.005807     -0.000217
      1.47972     -4.92270      9.80714        -0.008156      0.004169     -0.054197
      1.92579     -1.14814      7.52927         0.018215      0.019029     -0.014720
      1.94862     -0.51502      4.84977        -0.001033     -0.005469      0.022443
     -2.08942      1.05532     12.22767        -0.014896      0.024999      0.019859
     -5.85424     -1.32425      7.24295         0.004147     -0.007643      0.001768
     -1.75200      5.95853      7.16664        -0.006306      0.022986      0.023649
      3.38458      1.20218      3.38337         0.017488      0.009686     -0.000325
      3.69354      0.89964      6.61255        -0.040024     -0.024947      0.001059
      4.54529      3.39261      6.99028        -0.004638     -0.000908      0.002708
     -4.60377     -1.83865      8.14859        -0.028751     -0.008812     -0.015552
     -1.87252     -0.25008      8.20285        -0.033967     -0.001924      0.001533
     -1.86895     -0.30579     11.36422         0.034725     -0.006525     -0.006595
     -0.66541      5.03256      6.38662         0.022297     -0.004794      0.013231
     -0.60731      1.96417      6.47426        -0.018782     -0.007037     -0.000922
     -0.56925      1.97020      3.34398        -0.023168     -0.006908     -0.016657
      0.73239     -1.93560      8.22516        -0.031653     -0.018908     -0.027013
      0.75776     -1.94112     11.43910         0.008649      0.008236     -0.012430
      0.88251     -4.99731      8.30593         0.018811     -0.020936      0.019853
      2.08980      0.23631      3.39724        -0.007481     -0.021565     -0.039364
      4.92781      1.87822      6.46679         0.019942      0.008728      0.010149
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26467725 eV

  ML energy  without entropy=     -319.26467725  ML energy(sigma->0) =     -319.26467725

      MLFF:  cpu time      0.0100: real time      0.0190
     LOOP+:  cpu time      0.0100: real time      0.0190

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.13761631


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      413  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.42567   -14.17152   -13.37421     1.10201    -1.03361    -0.31016
  in kB     -28.72624   -28.22016   -26.63245     2.19445    -2.05825    -0.61762
  external pressure =      -27.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.60 kB
  Total+kin. 34393.159  371859.288  446313.368  -44942.286  382385.981  -57654.201
  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)
 -----------------------------------------------------------------------------------
      2.12302      0.22928      6.50469         0.005362     -0.000891      0.001818
      0.32847     -4.16205      4.76235         0.005855      0.008561      0.002509
      1.22074     -2.36880      4.79955        -0.006503      0.002333      0.000474
      0.26707     -1.99328      5.17355        -0.001449      0.003981     -0.002675
      1.42064     -2.43624      3.73186         0.002140     -0.000801      0.003838
      1.97062     -2.68846      5.51921        -0.003587      0.003693      0.007811
     -5.02449     -1.76432      9.71799        -0.000745     -0.000650      0.001994
     -4.20852     -3.37740      7.78692         0.001963     -0.000721      0.001568
     -3.33751     -0.86526      7.87150         0.010014      0.003848      0.000509
     -1.75969      0.13308      9.79356         0.000679     -0.000027     -0.002028
     -1.74645      1.34309      2.43043         0.004866      0.003069     -0.000345
     -1.71629      1.12282      7.34848         0.000138      0.000579     -0.003466
     -1.04529      1.90206      4.89739         0.000796     -0.001796      0.001145
     -0.79006      3.52331      6.97084         0.002555      0.000974     -0.000644
     -0.73981     -1.33952      7.78966         0.005230     -0.003361     -0.002676
     -0.52717     -1.04587     11.89888        -0.003098      0.002667      0.000043
     -4.46966      1.93418      9.64109        -0.002120     -0.003286      0.003285
      0.72759     -3.49417      7.69428        -0.002552      0.005049     -0.003431
      0.84458      5.57076      6.66182        -0.007785     -0.003879     -0.000480
      0.77232      1.10509      3.07908         0.003630     -0.002923     -0.000956
      0.88622     -1.86452      9.83262        -0.001587     -0.002405      0.009028
      0.87886      1.42909      6.69114         0.002658     -0.001737      0.000182
      1.47986     -4.92304      9.80679        -0.002323      0.001978     -0.011025
      1.92576     -1.14813      7.52842         0.004498      0.004879     -0.000484
      1.94850     -0.51500      4.84986         0.000678      0.000053      0.005101
     -2.08970      1.05527     12.22817        -0.002227      0.006286      0.002572
     -5.85418     -1.32400      7.24295         0.000677     -0.003100      0.000640
     -1.75207      5.95951      7.16645        -0.001477      0.001534      0.006833
      3.38485      1.20237      3.38358         0.002560      0.001509     -0.001215
      3.69298      0.89953      6.61292        -0.008992     -0.006451     -0.001221
      4.54572      3.39266      6.99016        -0.002775     -0.000162      0.000730
     -4.60402     -1.83848      8.14844        -0.006334     -0.003055     -0.003891
     -1.87281     -0.24977      8.20319        -0.007475     -0.002458     -0.001275
     -1.86882     -0.30597     11.36433         0.008419     -0.001365     -0.001784
     -0.66538      5.03277      6.38698         0.004881     -0.001755      0.000593
     -0.60753      1.96440      6.47453        -0.004153     -0.002315     -0.001956
     -0.56965      1.97021      3.34419        -0.004422     -0.000897     -0.005489
      0.73209     -1.93571      8.22467        -0.006131     -0.004130     -0.003086
      0.75799     -1.94084     11.43880         0.001883      0.000566     -0.000864
      0.88281     -4.99770      8.30636         0.003412     -0.002966      0.003688
      2.08971      0.23635      3.39681        -0.002053     -0.004845     -0.007396
      4.92801      1.87794      6.46704         0.004892      0.004415      0.002026
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26490082 eV

  ML energy  without entropy=     -319.26490082  ML energy(sigma->0) =     -319.26490082

      MLFF:  cpu time      0.0112: real time      0.0122
     LOOP+:  cpu time      0.0112: real time      0.0122

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.01143908


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      414  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.45332   -14.19761   -13.39174     1.06872    -1.05136    -0.31533
  in kB     -28.78130   -28.27210   -26.66736     2.12817    -2.09361    -0.62792
  external pressure =      -27.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.56 kB
  Total+kin. 34393.104  371859.236  446313.333  -44942.352  382385.945  -57654.211
  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)
 -----------------------------------------------------------------------------------
      2.12301      0.22925      6.50406         0.005404     -0.001511     -0.006168
      0.32917     -4.15894      4.76286         0.018682      0.053318      0.008440
      1.21754     -2.37677      4.79925        -0.049077     -0.096348     -0.000881
      0.26705     -1.99332      5.17347        -0.002154      0.005742     -0.002587
      1.42063     -2.43641      3.73158         0.000903     -0.004039      0.001947
      1.97046     -2.68892      5.51923        -0.006175     -0.000857      0.008295
     -5.02448     -1.76427      9.71802        -0.000551      0.000110      0.002291
     -4.20854     -3.37737      7.78692         0.001815     -0.000332      0.001352
     -3.33757     -0.86512      7.87158         0.009428      0.005195      0.001276
     -1.75976      0.13320      9.79357         0.000127      0.001088     -0.001975
     -1.74643      1.34313      2.43043         0.005118      0.003602     -0.000280
     -1.71641      1.12294      7.34859        -0.001216      0.001863     -0.002289
     -1.04529      1.90206      4.89738         0.000662     -0.001899      0.001094
     -0.79016      3.52330      6.97085         0.001565      0.000868     -0.000602
     -0.73984     -1.33954      7.78966         0.004970     -0.003896     -0.002968
     -0.52715     -1.04586     11.89888        -0.002844      0.002770      0.000051
     -4.46770      1.93586      9.64121         0.020712      0.013111      0.002529
      0.72764     -3.49413      7.69406        -0.001926      0.005469     -0.005697
      0.84459      5.57074      6.66181        -0.007591     -0.004085     -0.000725
      0.77232      1.10525      3.07866         0.003727     -0.001246     -0.005892
      0.88620     -1.86453      9.83263        -0.001742     -0.002519      0.009083
      0.87884      1.42923      6.69149         0.002373     -0.000301      0.004258
      1.47989     -4.92299      9.80677        -0.001964      0.002546     -0.011269
      1.92576     -1.14813      7.52838         0.004560      0.004454     -0.001418
      1.94915     -0.51254      4.85007         0.009190      0.029350      0.007570
     -2.08967      1.05536     12.22804        -0.001827      0.007250      0.001093
     -5.85417     -1.32397      7.24296         0.000791     -0.002709      0.000816
     -1.75214      5.95945      7.16667        -0.002181      0.001142      0.008885
      3.38499      1.20267      3.38289         0.004033      0.005439     -0.010062
      3.69307      0.89958      6.61325        -0.007957     -0.005755      0.002836
      4.54576      3.39269      6.99017        -0.002335      0.000204      0.000815
     -4.60403     -1.83850      8.14847        -0.006393     -0.003329     -0.003573
     -1.87279     -0.24976      8.20319        -0.007126     -0.002593     -0.001348
     -1.86883     -0.30601     11.36436         0.008487     -0.001826     -0.001424
     -0.66546      5.03285      6.38709         0.003953     -0.000849      0.001833
     -0.60743      1.96437      6.47451        -0.003020     -0.002552     -0.002091
     -0.56953      1.97016      3.34417        -0.002951     -0.001624     -0.005708
      0.73216     -1.93562      8.22467        -0.005361     -0.003183     -0.003043
      0.75800     -1.94084     11.43881         0.002100      0.000497     -0.000731
      0.88276     -4.99771      8.30637         0.002886     -0.003181      0.003688
      2.08973      0.23649      3.39744        -0.001629     -0.003330      0.000260
      4.92798      1.87791      6.46707         0.004530      0.003949      0.002319
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26554410 eV

  ML energy  without entropy=     -319.26554410  ML energy(sigma->0) =     -319.26554410

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10813099
    curvature along the dimer direction:  -12.5458
    trial alpha (deg):    2.4257


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      415  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.48239   -14.22309   -13.39326     1.03906    -1.05169    -0.31672
  in kB     -28.83920   -28.32285   -26.67038     2.06910    -2.09426    -0.63069
  external pressure =      -27.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283498.76 kB
  total pressure  = 283470.82 kB
  Total+kin. 31851.696  377127.851  441432.903  -37831.910  384141.430  -49876.265
  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)
 -----------------------------------------------------------------------------------
      2.12302      0.22924      6.50406         0.005289     -0.001661     -0.006475
      0.32933     -4.15871      4.76284        -0.018855      0.017049      0.008147
      1.21744     -2.37671      4.79935        -0.045892     -0.098210     -0.004398
      0.26703     -1.99323      5.17352        -0.004322      0.006390     -0.001629
      1.42058     -2.43645      3.73164         0.000478     -0.003296      0.003234
      1.97044     -2.68887      5.51924        -0.006469     -0.000744      0.008780
     -5.02448     -1.76427      9.71802        -0.000540     -0.000068      0.002228
     -4.20853     -3.37737      7.78691         0.001788     -0.000418      0.001377
     -3.33756     -0.86513      7.87157         0.009577      0.005280      0.001251
     -1.75975      0.13318      9.79356         0.000235      0.001142     -0.001983
     -1.74643      1.34313      2.43043         0.005162      0.003592     -0.000262
     -1.71640      1.12293      7.34858        -0.001260      0.002020     -0.002205
     -1.04530      1.90205      4.89738         0.000596     -0.001849      0.001184
     -0.79015      3.52330      6.97085         0.001342      0.000800     -0.000318
     -0.73984     -1.33955      7.78965         0.004949     -0.003890     -0.003001
     -0.52715     -1.04586     11.89888        -0.002841      0.002793      0.000073
     -4.46777      1.93567      9.64112         0.057821      0.049219      0.003417
      0.72764     -3.49413      7.69408        -0.001868      0.005487     -0.005972
      0.84460      5.57074      6.66181        -0.007496     -0.004087     -0.000697
      0.77233      1.10524      3.07867         0.003348     -0.001028     -0.005881
      0.88620     -1.86453      9.83263        -0.001752     -0.002481      0.009030
      0.87884      1.42922      6.69148         0.002119     -0.000165      0.004291
      1.47989     -4.92299      9.80677        -0.001938      0.002513     -0.011351
      1.92576     -1.14815      7.52836         0.004452      0.004405     -0.001197
      1.94916     -0.51261      4.85006         0.009405      0.030567      0.007292
     -2.08967      1.05536     12.22804        -0.001825      0.007378      0.001054
     -5.85417     -1.32397      7.24296         0.000763     -0.002784      0.000776
     -1.75213      5.95946      7.16664        -0.002345      0.000948      0.009044
      3.38498      1.20268      3.38288         0.004488      0.005611     -0.009951
      3.69307      0.89958      6.61325        -0.007772     -0.005662      0.002851
      4.54576      3.39269      6.99017        -0.002318      0.000219      0.000801
     -4.60403     -1.83850      8.14847        -0.006408     -0.003314     -0.003567
     -1.87279     -0.24977      8.20318        -0.007243     -0.002688     -0.001351
     -1.86882     -0.30601     11.36436         0.008419     -0.002009     -0.001464
     -0.66545      5.03285      6.38708         0.004077     -0.000598      0.001597
     -0.60744      1.96438      6.47452        -0.002569     -0.002953     -0.002435
     -0.56953      1.97015      3.34417        -0.002755     -0.001704     -0.005761
      0.73215     -1.93563      8.22467        -0.005176     -0.002968     -0.002922
      0.75800     -1.94084     11.43881         0.002148      0.000483     -0.000708
      0.88277     -4.99771      8.30636         0.002546     -0.003486      0.003785
      2.08974      0.23648      3.39743        -0.001769     -0.003759      0.000910
      4.92798      1.87791      6.46707         0.004413      0.003923      0.002404
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26554025 eV

  ML energy  without entropy=     -319.26554025  ML energy(sigma->0) =     -319.26554025

      MLFF:  cpu time      0.0099: real time      0.0204
     LOOP+:  cpu time      0.0099: real time      0.0204

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10849217
    alpha smaller than MINROT, no rotation 


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      416  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.38716   -14.05037   -13.40001     1.20011    -1.07445    -0.38044
  in kB     -28.64956   -27.97891   -26.68383     2.38981    -2.13959    -0.75758
  external pressure =      -27.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.69 kB
  Total+kin. 34393.236  371859.529  446313.316  -44942.091  382385.899  -57654.341
  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)
 -----------------------------------------------------------------------------------
      2.12320      0.22918      6.50493         0.013741     -0.001699      0.005660
      0.32817     -4.16188      4.76280         0.102577      0.100778      0.006157
      1.22063     -2.36764      4.80018        -0.017907      0.010089     -0.005620
      0.26626     -1.99220      5.17311         0.005035      0.001046     -0.005209
      1.42107     -2.43648      3.73270         0.003522      0.001220      0.003723
      1.96932     -2.68740      5.52060         0.003509      0.000886      0.013062
     -5.02461     -1.76441      9.71774        -0.002200     -0.001442      0.014095
     -4.20819     -3.37743      7.78726         0.004333     -0.005151     -0.000869
     -3.33805     -0.86604      7.87148         0.052582      0.029556      0.001403
     -1.75951      0.13312      9.79321         0.000788     -0.003986     -0.001786
     -1.74630      1.34345      2.42948         0.019568      0.007369      0.013880
     -1.71671      1.12249      7.34812         0.008473      0.006059     -0.011114
     -1.04524      1.90166      4.89693         0.002889     -0.001580      0.010075
     -0.78963      3.52281      6.97094         0.004787      0.013537     -0.008328
     -0.73984     -1.33950      7.78902         0.022166     -0.013728     -0.000062
     -0.52682     -1.04583     11.89931        -0.020070      0.012174     -0.007192
     -4.46873      1.93479      9.64189        -0.101749     -0.099428      0.000357
      0.72702     -3.49430      7.69346        -0.001101      0.023057      0.002335
      0.84509      5.57122      6.66186        -0.042075     -0.023699     -0.004686
      0.77242      1.10487      3.07884         0.008846     -0.006930     -0.000432
      0.88587     -1.86503      9.83232        -0.001979     -0.003228      0.046908
      0.87896      1.42893      6.69110         0.007113     -0.005744     -0.000401
      1.47969     -4.92265      9.80712        -0.008188      0.004497     -0.054915
      1.92582     -1.14811      7.52937         0.018138      0.018806     -0.014700
      1.94863     -0.51502      4.84978        -0.001283     -0.005920      0.022975
     -2.08940      1.05537     12.22763        -0.015241      0.025076      0.020198
     -5.85424     -1.32429      7.24295         0.004110     -0.007721      0.001564
     -1.75200      5.95842      7.16670        -0.005933      0.023286      0.023431
      3.38457      1.20217      3.38334         0.018232      0.009925     -0.000217
      3.69356      0.89962      6.61250        -0.038373     -0.023860      0.001188
      4.54522      3.39260      6.99030        -0.004637     -0.000876      0.003066
     -4.60378     -1.83869      8.14859        -0.028758     -0.008297     -0.015479
     -1.87253     -0.25013      8.20280        -0.033615     -0.001138      0.001595
     -1.86892     -0.30578     11.36420         0.034443     -0.006173     -0.006637
     -0.66538      5.03253      6.38658         0.022219     -0.004854      0.014934
     -0.60731      1.96413      6.47422        -0.018442     -0.007485     -0.000266
     -0.56923      1.97019      3.34393        -0.022682     -0.007747     -0.015790
      0.73240     -1.93561      8.22520        -0.031815     -0.018902     -0.028913
      0.75774     -1.94115     11.43913         0.008410      0.009140     -0.012862
      0.88250     -4.99728      8.30589         0.018691     -0.021505      0.019287
      2.08980      0.23628      3.39725        -0.006755     -0.022212     -0.040204
      4.92781      1.87827      6.46677         0.018630      0.006801      0.009789
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26467296 eV

  ML energy  without entropy=     -319.26467296  ML energy(sigma->0) =     -319.26467296

      MLFF:  cpu time      0.0110: real time      0.0122
     LOOP+:  cpu time      0.0110: real time      0.0122

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.14393113


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      417  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.42484   -14.16892   -13.37477     1.10411    -1.03449    -0.31167
  in kB     -28.72460   -28.21498   -26.63356     2.19865    -2.06000    -0.62063
  external pressure =      -27.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.61 kB
  Total+kin. 34393.161  371859.293  446313.366  -44942.282  382385.979  -57654.204
  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)
 -----------------------------------------------------------------------------------
      2.12302      0.22928      6.50469         0.005543     -0.000909      0.001900
      0.32846     -4.16204      4.76236         0.007933      0.010541      0.002588
      1.22074     -2.36877      4.79957        -0.006749      0.002500      0.000343
      0.26706     -1.99326      5.17354        -0.001310      0.003918     -0.002729
      1.42065     -2.43625      3.73188         0.002170     -0.000757      0.003835
      1.97060     -2.68844      5.51924        -0.003433      0.003632      0.007924
     -5.02450     -1.76433      9.71798        -0.000776     -0.000667      0.002254
     -4.20851     -3.37740      7.78693         0.002014     -0.000817      0.001516
     -3.33752     -0.86527      7.87150         0.010931      0.004401      0.000529
     -1.75968      0.13308      9.79355         0.000682     -0.000113     -0.002023
     -1.74645      1.34309      2.43040         0.005183      0.003162     -0.000038
     -1.71630      1.12281      7.34847         0.000317      0.000697     -0.003631
     -1.04529      1.90205      4.89738         0.000841     -0.001791      0.001338
     -0.79006      3.52330      6.97084         0.002603      0.001245     -0.000810
     -0.73981     -1.33952      7.78965         0.005595     -0.003584     -0.002620
     -0.52716     -1.04587     11.89889        -0.003464      0.002872     -0.000113
     -4.46964      1.93420      9.64111        -0.004261     -0.005350      0.003221
      0.72757     -3.49417      7.69426        -0.002521      0.005437     -0.003306
      0.84459      5.57077      6.66182        -0.008524     -0.004306     -0.000571
      0.77233      1.10508      3.07908         0.003743     -0.003009     -0.000945
      0.88621     -1.86453      9.83261        -0.001595     -0.002422      0.009843
      0.87887      1.42909      6.69114         0.002754     -0.001824      0.000169
      1.47985     -4.92303      9.80679        -0.002450      0.002032     -0.011971
      1.92576     -1.14813      7.52844         0.004791      0.005179     -0.000790
      1.94850     -0.51500      4.84986         0.000636     -0.000075      0.005486
     -2.08969      1.05528     12.22815        -0.002508      0.006690      0.002952
     -5.85418     -1.32401      7.24295         0.000751     -0.003200      0.000660
     -1.75207      5.95948      7.16645        -0.001573      0.002003      0.007191
      3.38484      1.20237      3.38357         0.002898      0.001691     -0.001194
      3.69299      0.89953      6.61291        -0.009625     -0.006826     -0.001169
      4.54571      3.39266      6.99017        -0.002815     -0.000177      0.000780
     -4.60402     -1.83849      8.14844        -0.006816     -0.003167     -0.004141
     -1.87280     -0.24978      8.20318        -0.008039     -0.002430     -0.001214
     -1.86882     -0.30597     11.36433         0.008979     -0.001469     -0.001888
     -0.66538      5.03277      6.38697         0.005255     -0.001821      0.000903
     -0.60753      1.96440      6.47453        -0.004461     -0.002427     -0.001919
     -0.56964      1.97021      3.34418        -0.004815     -0.001045     -0.005711
      0.73209     -1.93570      8.22468        -0.006684     -0.004448     -0.003641
      0.75798     -1.94085     11.43880         0.002024      0.000750     -0.001124
      0.88280     -4.99769      8.30635         0.003742     -0.003365      0.004025
      2.08971      0.23635      3.39682        -0.002154     -0.005220     -0.008103
      4.92801      1.87795      6.46703         0.005188      0.004466      0.002193
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26490089 eV

  ML energy  without entropy=     -319.26490089  ML energy(sigma->0) =     -319.26490089

      MLFF:  cpu time      0.0101: real time      0.0142
     LOOP+:  cpu time      0.0101: real time      0.0142

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.01344391


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      418  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.45249   -14.19499   -13.39229     1.07083    -1.05224    -0.31684
  in kB     -28.77966   -28.26689   -26.66846     2.13237    -2.09536    -0.63094
  external pressure =      -27.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.56 kB
  Total+kin. 34393.106  371859.241  446313.332  -44942.348  382385.944  -57654.214
  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)
 -----------------------------------------------------------------------------------
      2.12302      0.22924      6.50407         0.005584     -0.001529     -0.006087
      0.32916     -4.15894      4.76287         0.020755      0.055297      0.008522
      1.21753     -2.37674      4.79926        -0.049322     -0.096180     -0.001008
      0.26703     -1.99330      5.17346        -0.002016      0.005678     -0.002641
      1.42064     -2.43641      3.73159         0.000935     -0.003995      0.001939
      1.97043     -2.68890      5.51926        -0.006019     -0.000916      0.008409
     -5.02449     -1.76427      9.71801        -0.000582      0.000093      0.002552
     -4.20853     -3.37737      7.78692         0.001866     -0.000427      0.001299
     -3.33758     -0.86513      7.87158         0.010345      0.005748      0.001296
     -1.75976      0.13320      9.79356         0.000129      0.001003     -0.001970
     -1.74642      1.34314      2.43041         0.005435      0.003695      0.000027
     -1.71641      1.12294      7.34858        -0.001037      0.001981     -0.002454
     -1.04529      1.90205      4.89737         0.000707     -0.001894      0.001286
     -0.79015      3.52329      6.97085         0.001613      0.001139     -0.000767
     -0.73984     -1.33954      7.78965         0.005335     -0.004119     -0.002912
     -0.52715     -1.04586     11.89889        -0.003210      0.002975     -0.000105
     -4.46768      1.93587      9.64122         0.018574      0.011043      0.002464
      0.72763     -3.49413      7.69404        -0.001895      0.005857     -0.005573
      0.84461      5.57075      6.66181        -0.008330     -0.004512     -0.000816
      0.77232      1.10524      3.07865         0.003839     -0.001332     -0.005881
      0.88620     -1.86455      9.83262        -0.001751     -0.002537      0.009898
      0.87884      1.42922      6.69149         0.002469     -0.000387      0.004246
      1.47989     -4.92298      9.80677        -0.002091      0.002600     -0.012215
      1.92576     -1.14813      7.52840         0.004854      0.004754     -0.001724
      1.94915     -0.51254      4.85007         0.009148      0.029221      0.007956
     -2.08967      1.05537     12.22803        -0.002107      0.007655      0.001473
     -5.85417     -1.32398      7.24296         0.000865     -0.002808      0.000836
     -1.75214      5.95942      7.16667        -0.002277      0.001610      0.009242
      3.38498      1.20267      3.38288         0.004371      0.005621     -0.010041
      3.69308      0.89959      6.61325        -0.008589     -0.006130      0.002887
      4.54575      3.39269      6.99017        -0.002375      0.000189      0.000865
     -4.60402     -1.83850      8.14847        -0.006875     -0.003441     -0.003823
     -1.87278     -0.24977      8.20318        -0.007689     -0.002565     -0.001287
     -1.86883     -0.30600     11.36436         0.009048     -0.001930     -0.001528
     -0.66546      5.03285      6.38708         0.004328     -0.000916      0.002143
     -0.60743      1.96437      6.47451        -0.003328     -0.002662     -0.002053
     -0.56952      1.97016      3.34416        -0.003344     -0.001772     -0.005930
      0.73216     -1.93562      8.22469        -0.005914     -0.003501     -0.003597
      0.75800     -1.94085     11.43881         0.002240      0.000682     -0.000990
      0.88276     -4.99770      8.30636         0.003215     -0.003581      0.004025
      2.08973      0.23649      3.39745        -0.001729     -0.003703     -0.000447
      4.92798      1.87791      6.46706         0.004826      0.004000      0.002486
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26554268 eV

  ML energy  without entropy=     -319.26554268  ML energy(sigma->0) =     -319.26554268

      MLFF:  cpu time      0.0116: real time      0.0119
     LOOP+:  cpu time      0.0116: real time      0.0119

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10809359
    curvature along the dimer direction:  -12.5456
    trial alpha (deg):    2.4254


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      419  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.48156   -14.22047   -13.39383     1.04117    -1.05257    -0.31823
  in kB     -28.83754   -28.31763   -26.67151     2.07332    -2.09601    -0.63370
  external pressure =      -27.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283500.28 kB
  total pressure  = 283472.34 kB
  Total+kin. 31860.023  377131.770  441425.227  -37831.362  384137.338  -49876.252
  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)
 -----------------------------------------------------------------------------------
      2.12302      0.22924      6.50406         0.005469     -0.001678     -0.006391
      0.32932     -4.15871      4.76285        -0.016777      0.019033      0.008230
      1.21744     -2.37668      4.79936        -0.046136     -0.098041     -0.004538
      0.26702     -1.99321      5.17351        -0.004184      0.006326     -0.001684
      1.42059     -2.43646      3.73166         0.000508     -0.003251      0.003237
      1.97041     -2.68885      5.51927        -0.006313     -0.000803      0.008895
     -5.02448     -1.76427      9.71801        -0.000571     -0.000085      0.002489
     -4.20853     -3.37737      7.78692         0.001840     -0.000513      0.001325
     -3.33757     -0.86515      7.87157         0.010494      0.005834      0.001271
     -1.75974      0.13318      9.79356         0.000237      0.001056     -0.001977
     -1.74642      1.34314      2.43041         0.005479      0.003685      0.000045
     -1.71641      1.12292      7.34857        -0.001080      0.002139     -0.002370
     -1.04529      1.90205      4.89737         0.000641     -0.001844      0.001377
     -0.79014      3.52329      6.97085         0.001390      0.001072     -0.000483
     -0.73984     -1.33955      7.78964         0.005314     -0.004113     -0.002945
     -0.52714     -1.04586     11.89889        -0.003207      0.002998     -0.000083
     -4.46775      1.93569      9.64114         0.055677      0.047147      0.003351
      0.72763     -3.49413      7.69406        -0.001837      0.005876     -0.005848
      0.84461      5.57075      6.66181        -0.008235     -0.004514     -0.000788
      0.77233      1.10523      3.07867         0.003460     -0.001114     -0.005870
      0.88620     -1.86454      9.83262        -0.001761     -0.002499      0.009846
      0.87884      1.42921      6.69148         0.002214     -0.000251      0.004279
      1.47988     -4.92298      9.80677        -0.002065      0.002567     -0.012298
      1.92577     -1.14815      7.52838         0.004746      0.004705     -0.001504
      1.94916     -0.51261      4.85006         0.009364      0.030439      0.007675
     -2.08966      1.05536     12.22803        -0.002106      0.007783      0.001435
     -5.85417     -1.32398      7.24296         0.000837     -0.002884      0.000796
     -1.75213      5.95944      7.16664        -0.002443      0.001420      0.009405
      3.38497      1.20267      3.38288         0.004826      0.005793     -0.009929
      3.69308      0.89959      6.61324        -0.008406     -0.006037      0.002902
      4.54574      3.39269      6.99017        -0.002358      0.000204      0.000851
     -4.60402     -1.83850      8.14847        -0.006890     -0.003426     -0.003817
     -1.87278     -0.24978      8.20318        -0.007807     -0.002660     -0.001289
     -1.86882     -0.30600     11.36436         0.008979     -0.002113     -0.001568
     -0.66545      5.03284      6.38707         0.004453     -0.000664      0.001906
     -0.60743      1.96437      6.47451        -0.002877     -0.003066     -0.002398
     -0.56952      1.97015      3.34416        -0.003149     -0.001851     -0.005983
      0.73216     -1.93562      8.22468        -0.005729     -0.003286     -0.003477
      0.75800     -1.94085     11.43881         0.002289      0.000667     -0.000967
      0.88276     -4.99771      8.30635         0.002877     -0.003885      0.004122
      2.08974      0.23648      3.39744        -0.001871     -0.004138      0.000202
      4.92798      1.87791      6.46706         0.004708      0.003974      0.002572
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26554018 eV

  ML energy  without entropy=     -319.26554018  ML energy(sigma->0) =     -319.26554018

      MLFF:  cpu time      0.0097: real time      0.0184
     LOOP+:  cpu time      0.0097: real time      0.0184

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10844935
    alpha smaller than MINROT, no rotation 


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      420  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.44015   -14.16118   -13.39907     1.11008    -1.03651    -0.28957
  in kB     -28.75508   -28.19957   -26.68194     2.21053    -2.06403    -0.57662
  external pressure =      -27.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.59 kB
  Total+kin. 34393.130  371859.308  446313.318  -44942.270  382385.975  -57654.160
  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)
 -----------------------------------------------------------------------------------
      2.12344      0.22915      6.50500        -0.003727     -0.002247      0.001685
      0.32854     -4.16145      4.76288         0.019156      0.021302      0.004544
      1.22037     -2.36749      4.80015         0.001163      0.005121      0.003182
      0.26626     -1.99210      5.17301        -0.003303      0.003412     -0.002719
      1.42114     -2.43650      3.73282         0.003131      0.001389      0.001120
      1.96926     -2.68731      5.52086        -0.004903      0.004030      0.005514
     -5.02464     -1.76444      9.71786        -0.001475     -0.000753      0.003522
     -4.20812     -3.37746      7.78730         0.002864     -0.003922     -0.002681
     -3.33750     -0.86577      7.87150         0.007858      0.003825     -0.000604
     -1.75949      0.13311      9.79315         0.001558     -0.004492      0.001157
     -1.74607      1.34356      2.42955         0.004346      0.001404      0.001008
     -1.71666      1.12255      7.34798         0.002842     -0.002006     -0.003915
     -1.04520      1.90161      4.89703         0.001434     -0.001144     -0.004546
     -0.78954      3.52290      6.97089         0.002290      0.005911     -0.006704
     -0.73958     -1.33966      7.78895         0.001154      0.000103      0.001549
     -0.52701     -1.04570     11.89927        -0.002858      0.002301     -0.002830
     -4.46903      1.93447      9.64197        -0.019350     -0.020165      0.002382
      0.72695     -3.49404      7.69337         0.000976      0.002781      0.004633
      0.84466      5.57098      6.66183        -0.006564     -0.003297     -0.003838
      0.77259      1.10474      3.07882        -0.008359      0.003612     -0.001591
      0.88583     -1.86510      9.83280        -0.002133     -0.002705      0.013983
      0.87908      1.42885      6.69110        -0.004512     -0.000534     -0.001479
      1.47959     -4.92259      9.80654        -0.001761      0.004820     -0.011463
      1.92604     -1.14787      7.52926         0.001759      0.000672      0.001746
      1.94864     -0.51506      4.85004        -0.001422     -0.003258      0.007629
     -2.08954      1.05567     12.22781        -0.003605      0.004196      0.003199
     -5.85420     -1.32442      7.24298        -0.000222     -0.003209     -0.001511
     -1.75207      5.95860      7.16701         0.002813      0.001236      0.002267
      3.38472      1.20226      3.38331         0.007352      0.002488     -0.000308
      3.69307      0.89929      6.61247         0.010967      0.006404     -0.000273
      4.54513      3.39260      6.99033        -0.002478      0.000274      0.003854
     -4.60411     -1.83882      8.14839        -0.003079      0.002735     -0.001520
     -1.87292     -0.25022      8.20277        -0.000151      0.004993     -0.001075
     -1.86850     -0.30586     11.36412         0.001734      0.002706     -0.001393
     -0.66514      5.03246      6.38665         0.001495     -0.001819      0.014902
     -0.60754      1.96404      6.47416         0.001184     -0.005845      0.004007
     -0.56948      1.97015      3.34369         0.002928     -0.007913      0.004502
      0.73206     -1.93582      8.22499        -0.003868     -0.001881     -0.017407
      0.75786     -1.94109     11.43905        -0.001337      0.008059     -0.003034
      0.88269     -4.99746      8.30612        -0.000034     -0.005698     -0.004121
      2.08969      0.23604      3.39683         0.005640     -0.008424     -0.010706
      4.92807      1.87845      6.46689        -0.009502     -0.014463     -0.002669
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26496328 eV

  ML energy  without entropy=     -319.26496328  ML energy(sigma->0) =     -319.26496328

      MLFF:  cpu time      0.0101: real time      0.0141
     LOOP+:  cpu time      0.0101: real time      0.0141

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.02900652


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      421  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.44398   -14.15925   -13.40515     1.11156    -1.03701    -0.28407
  in kB     -28.76272   -28.19572   -26.69406     2.21348    -2.06504    -0.56568
  external pressure =      -27.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.58 kB
  Total+kin. 34393.123  371859.312  446313.306  -44942.267  382385.974  -57654.149
  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)
 -----------------------------------------------------------------------------------
      2.12354      0.22911      6.50508        -0.006039     -0.002581      0.001632
      0.32857     -4.16130      4.76300         0.021948      0.023982      0.005030
      1.22028     -2.36718      4.80030         0.003140      0.005773      0.003883
      0.26606     -1.99181      5.17288        -0.003794      0.003284     -0.002719
      1.42126     -2.43656      3.73305         0.003368      0.001924      0.000458
      1.96893     -2.68702      5.52127        -0.005275      0.004130      0.004907
     -5.02467     -1.76446      9.71783        -0.001650     -0.000775      0.003838
     -4.20802     -3.37748      7.78739         0.003076     -0.004697     -0.003727
     -3.33750     -0.86590      7.87150         0.007091      0.003681     -0.000887
     -1.75945      0.13311      9.79304         0.001776     -0.005584      0.001949
     -1.74598      1.34368      2.42934         0.004137      0.000967      0.001269
     -1.71675      1.12248      7.34786         0.003471     -0.002679     -0.003985
     -1.04518      1.90150      4.89694         0.001582     -0.000983     -0.006012
     -0.78942      3.52280      6.97091         0.002211      0.007073     -0.008174
     -0.73953     -1.33970      7.78878         0.000048      0.001021      0.002589
     -0.52697     -1.04565     11.89937        -0.002707      0.002159     -0.003508
     -4.46887      1.93454      9.64219        -0.023105     -0.023857      0.002175
      0.72679     -3.49400      7.69315         0.001848      0.002121      0.006616
      0.84468      5.57104      6.66183        -0.006077     -0.003046     -0.004652
      0.77265      1.10466      3.07876        -0.011376      0.005263     -0.001753
      0.88573     -1.86524      9.83284        -0.002267     -0.002776      0.015015
      0.87913      1.42879      6.69109        -0.006322     -0.000214     -0.001890
      1.47953     -4.92248      9.80648        -0.001590      0.005515     -0.011335
      1.92611     -1.14781      7.52946         0.001002     -0.000452      0.002378
      1.94868     -0.51507      4.85008        -0.001936     -0.004052      0.008163
     -2.08951      1.05576     12.22772        -0.003878      0.003574      0.003261
     -5.85421     -1.32452      7.24299        -0.000465     -0.003211     -0.002052
     -1.75208      5.95837      7.16715         0.003907      0.001046      0.001040
      3.38469      1.20223      3.38325         0.008461      0.002687     -0.000086
      3.69309      0.89923      6.61236         0.016098      0.009702     -0.000050
      4.54498      3.39258      6.99037        -0.002395      0.000386      0.004621
     -4.60414     -1.83891      8.14837        -0.002147      0.004206     -0.000867
     -1.87295     -0.25033      8.20267         0.001815      0.006844     -0.001040
     -1.86841     -0.30583     11.36407        -0.000071      0.003746     -0.001269
     -0.66508      5.03239      6.38657         0.000559     -0.001818      0.018393
     -0.60754      1.96395      6.47406         0.002589     -0.006693      0.005485
     -0.56944      1.97013      3.34356         0.004858     -0.009625      0.007047
      0.73205     -1.93585      8.22507        -0.003169     -0.001241     -0.020840
      0.75783     -1.94116     11.43912        -0.002175      0.009882     -0.003510
      0.88267     -4.99741      8.30606        -0.000975     -0.006279     -0.006152
      2.08968      0.23597      3.39683         0.007583     -0.009224     -0.011356
      4.92809      1.87858      6.46685        -0.013158     -0.019181     -0.003883
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26496745 eV

  ML energy  without entropy=     -319.26496745  ML energy(sigma->0) =     -319.26496745

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.03328276


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      422  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.47139   -14.18511   -13.42236     1.07832    -1.05472    -0.28929
  in kB     -28.81729   -28.24722   -26.72832     2.14730    -2.10028    -0.57607
  external pressure =      -27.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.53 kB
  Total+kin. 34393.068  371859.261  446313.272  -44942.333  382385.939  -57654.159
  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)
 -----------------------------------------------------------------------------------
      2.12354      0.22908      6.50446        -0.006000     -0.003226     -0.006415
      0.32926     -4.15820      4.76351         0.034553      0.068615      0.011062
      1.21707     -2.37515      4.79999        -0.039501     -0.092973      0.002713
      0.26603     -1.99185      5.17280        -0.004571      0.005037     -0.002623
      1.42125     -2.43672      3.73277         0.002236     -0.001258     -0.001758
      1.96876     -2.68749      5.52128        -0.007739     -0.000414      0.005457
     -5.02466     -1.76441      9.71786        -0.001454     -0.000016      0.004136
     -4.20804     -3.37744      7.78739         0.002928     -0.004310     -0.003943
     -3.33755     -0.86576      7.87158         0.006506      0.005024     -0.000122
     -1.75952      0.13324      9.79305         0.001221     -0.004463      0.002001
     -1.74596      1.34373      2.42935         0.004388      0.001503      0.001332
     -1.71687      1.12260      7.34796         0.002117     -0.001397     -0.002805
     -1.04519      1.90149      4.89694         0.001446     -0.001085     -0.006061
     -0.78951      3.52279      6.97092         0.001220      0.006967     -0.008129
     -0.73955     -1.33973      7.78878        -0.000210      0.000480      0.002294
     -0.52696     -1.04564     11.89937        -0.002453      0.002261     -0.003499
     -4.46691      1.93622      9.64231        -0.000181     -0.007420      0.001368
      0.72685     -3.49396      7.69293         0.002477      0.002547      0.004358
      0.84469      5.57102      6.66182        -0.005881     -0.003252     -0.004898
      0.77265      1.10482      3.07833        -0.011278      0.006937     -0.006699
      0.88572     -1.86525      9.83285        -0.002423     -0.002892      0.015067
      0.87911      1.42893      6.69145        -0.006632      0.001242      0.002196
      1.47956     -4.92243      9.80646        -0.001228      0.006086     -0.011583
      1.92611     -1.14781      7.52943         0.001062     -0.000887      0.001449
      1.94932     -0.51262      4.85029         0.006646      0.025312      0.010580
     -2.08948      1.05585     12.22759        -0.003478      0.004543      0.001778
     -5.85420     -1.32449      7.24300        -0.000351     -0.002821     -0.001876
     -1.75215      5.95831      7.16737         0.003204      0.000643      0.003075
      3.38483      1.20253      3.38256         0.009951      0.006632     -0.008948
      3.69318      0.89929      6.61270         0.017158      0.010413      0.004024
      4.54502      3.39262      6.99038        -0.001953      0.000754      0.004707
     -4.60414     -1.83892      8.14840        -0.002206      0.003935     -0.000549
     -1.87293     -0.25032      8.20267         0.002161      0.006716     -0.001111
     -1.86842     -0.30587     11.36410        -0.000005      0.003288     -0.000911
     -0.66516      5.03246      6.38668        -0.000376     -0.000912      0.019641
     -0.60744      1.96393      6.47404         0.003715     -0.006887      0.005371
     -0.56932      1.97008      3.34354         0.006342     -0.010360      0.006826
      0.73212     -1.93577      8.22508        -0.002398     -0.000285     -0.020792
      0.75784     -1.94116     11.43913        -0.001959      0.009815     -0.003375
      0.88262     -4.99742      8.30606        -0.001518     -0.006511     -0.006152
      2.08970      0.23611      3.39746         0.007997     -0.007719     -0.003601
      4.92805      1.87855      6.46688        -0.013535     -0.019660     -0.003585
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26552861 eV

  ML energy  without entropy=     -319.26552861  ML energy(sigma->0) =     -319.26552861

      MLFF:  cpu time      0.0098: real time      0.0201
     LOOP+:  cpu time      0.0098: real time      0.0201

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10105302
    curvature along the dimer direction:  -12.5541
    trial alpha (deg):    2.3799


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      423  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.49956   -14.20984   -13.42446     1.04959    -1.05513    -0.29056
  in kB     -28.87338   -28.29646   -26.73251     2.09007    -2.10111    -0.57860
  external pressure =      -27.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283595.87 kB
  total pressure  = 283567.90 kB
  Total+kin. 31996.822  377665.193  441041.683  -37568.360  384115.681  -49666.679
  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)
 -----------------------------------------------------------------------------------
      2.12354      0.22907      6.50445        -0.006111     -0.003330     -0.006664
      0.32942     -4.15798      4.76350        -0.001878      0.033376      0.010825
      1.21698     -2.37509      4.80010        -0.036113     -0.094917     -0.001562
      0.26602     -1.99176      5.17285        -0.006763      0.005713     -0.001625
      1.42121     -2.43677      3.73282         0.001664     -0.000498      0.000219
      1.96874     -2.68744      5.52129        -0.008084     -0.000292      0.005938
     -5.02466     -1.76441      9.71786        -0.001442     -0.000194      0.004072
     -4.20804     -3.37744      7.78738         0.002901     -0.004392     -0.003918
     -3.33755     -0.86578      7.87157         0.006655      0.005113     -0.000147
     -1.75951      0.13322      9.79305         0.001326     -0.004412      0.001995
     -1.74596      1.34373      2.42934         0.004437      0.001493      0.001354
     -1.71687      1.12259      7.34796         0.002075     -0.001229     -0.002725
     -1.04519      1.90149      4.89694         0.001386     -0.001032     -0.005965
     -0.78950      3.52280      6.97092         0.000995      0.006935     -0.007835
     -0.73955     -1.33974      7.78877        -0.000245      0.000502      0.002265
     -0.52695     -1.04564     11.89937        -0.002453      0.002287     -0.003478
     -4.46698      1.93603      9.64222         0.035839      0.027676      0.002203
      0.72685     -3.49397      7.69295         0.002534      0.002551      0.004088
      0.84469      5.57102      6.66182        -0.005789     -0.003259     -0.004869
      0.77266      1.10480      3.07835        -0.011635      0.007138     -0.006677
      0.88572     -1.86525      9.83285        -0.002431     -0.002849      0.015029
      0.87911      1.42892      6.69143        -0.006828      0.001338      0.002223
      1.47956     -4.92243      9.80646        -0.001209      0.006048     -0.011655
      1.92611     -1.14783      7.52941         0.000978     -0.000898      0.001639
      1.94934     -0.51268      4.85028         0.006837      0.026461      0.010465
     -2.08948      1.05585     12.22760        -0.003475      0.004666      0.001739
     -5.85420     -1.32449      7.24300        -0.000378     -0.002892     -0.001916
     -1.75214      5.95833      7.16734         0.003015      0.000507      0.003308
      3.38482      1.20253      3.38255         0.010334      0.006759     -0.008829
      3.69317      0.89929      6.61269         0.017245      0.010443      0.004039
      4.54502      3.39262      6.99038        -0.001936      0.000767      0.004690
     -4.60414     -1.83892      8.14840        -0.002221      0.003936     -0.000538
     -1.87293     -0.25033      8.20267         0.002057      0.006612     -0.001120
     -1.86841     -0.30587     11.36410        -0.000072      0.003105     -0.000949
     -0.66516      5.03246      6.38667        -0.000232     -0.000647      0.019386
     -0.60744      1.96393      6.47405         0.004147     -0.007351      0.004995
     -0.56933      1.97008      3.34354         0.006512     -0.010429      0.006779
      0.73212     -1.93577      8.22508        -0.002229     -0.000097     -0.020672
      0.75784     -1.94116     11.43913        -0.001912      0.009792     -0.003357
      0.88262     -4.99742      8.30606        -0.001818     -0.006774     -0.006055
      2.08971      0.23610      3.39746         0.007903     -0.008094     -0.003183
      4.92806      1.87854      6.46688        -0.013587     -0.019632     -0.003512
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26553589 eV

  ML energy  without entropy=     -319.26553589  ML energy(sigma->0) =     -319.26553589

      MLFF:  cpu time      0.0111: real time      0.0123
     LOOP+:  cpu time      0.0111: real time      0.0123

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10156733
    alpha smaller than MINROT, no rotation 


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      424  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.46392   -14.15893   -13.43215     1.11014    -1.03888    -0.26495
  in kB     -28.80242   -28.19508   -26.74782     2.21065    -2.06875    -0.52761
  external pressure =      -27.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.55 kB
  Total+kin. 34393.083  371859.313  446313.252  -44942.270  382385.970  -57654.111
  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)
 -----------------------------------------------------------------------------------
      2.12395      0.22898      6.50540        -0.014396     -0.003379      0.001429
      0.32870     -4.16065      4.76353         0.021861      0.023836      0.006751
      1.21991     -2.36591      4.80089         0.010550      0.008226      0.006249
      0.26525     -1.99064      5.17235        -0.005576      0.002698     -0.002782
      1.42176     -2.43681      3.73399         0.004290      0.004082     -0.001880
      1.96758     -2.68589      5.52289        -0.006545      0.004471      0.002669
     -5.02481     -1.76458      9.71772        -0.002163     -0.000798      0.005509
     -4.20762     -3.37755      7.78775         0.003810     -0.007277     -0.007656
     -3.33746     -0.86639      7.87150         0.003531      0.002894     -0.002031
     -1.75926      0.13313      9.79264         0.002696     -0.009712      0.004844
     -1.74560      1.34415      2.42848         0.002708     -0.000879      0.001885
     -1.71711      1.12221      7.34736         0.005868     -0.005137     -0.004183
     -1.04509      1.90105      4.89658         0.002139     -0.000423     -0.010370
     -0.78890      3.52242      6.97094         0.001762      0.010252     -0.013540
     -0.73929     -1.33985      7.78809        -0.004556      0.004911      0.006546
     -0.52683     -1.04548     11.89974        -0.002358      0.001892     -0.005968
     -4.46830      1.93477      9.64306        -0.026891     -0.027730      0.001622
      0.72617     -3.49387      7.69227         0.005319     -0.000893      0.014109
      0.84473      5.57124      6.66183        -0.003190     -0.001411     -0.007668
      0.77289      1.10433      3.07850        -0.020929      0.010195     -0.002301
      0.88534     -1.86581      9.83306        -0.002892     -0.002895      0.015787
      0.87933      1.42856      6.69105        -0.012679      0.000700     -0.003327
      1.47926     -4.92202      9.80620        -0.001007      0.008062     -0.009984
      1.92638     -1.14756      7.53029        -0.001698     -0.004671      0.004640
      1.94882     -0.51513      4.85028        -0.003789     -0.006688      0.009377
     -2.08937      1.05616     12.22738        -0.004504      0.000503      0.002811
     -5.85423     -1.32494      7.24302        -0.001280     -0.002851     -0.004091
     -1.75208      5.95749      7.16771         0.007909      0.000169     -0.003889
      3.38458      1.20212      3.38298         0.011555      0.002688      0.000679
      3.69320      0.89902      6.61193         0.033103      0.020444      0.001007
      4.54440      3.39253      6.99054        -0.001934      0.000595      0.007339
     -4.60424     -1.83923      8.14831         0.001955      0.009334      0.002055
     -1.87307     -0.25075      8.20226         0.009619      0.013662     -0.000590
     -1.86809     -0.30572     11.36386        -0.007651      0.007522     -0.000506
     -0.66484      5.03208      6.38629        -0.003142     -0.001625      0.030134
     -0.60754      1.96359      6.47370         0.007527     -0.009067      0.010332
     -0.56928      1.97005      3.34308         0.011617     -0.015192      0.016402
      0.73202     -1.93598      8.22534        -0.000299      0.001258     -0.031566
      0.75770     -1.94138     11.43936        -0.005519      0.015712     -0.004599
      0.88256     -4.99719      8.30581        -0.004466     -0.007642     -0.013752
      2.08968      0.23565      3.39682         0.014320     -0.010920     -0.012760
      4.92812      1.87905      6.46670        -0.024673     -0.034919     -0.008734
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26495843 eV

  ML energy  without entropy=     -319.26495843  ML energy(sigma->0) =     -319.26495843

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.04363924


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      425  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.44794   -14.15918   -13.41050     1.11128    -1.03738    -0.28027
  in kB     -28.77059   -28.19558   -26.70472     2.21292    -2.06577    -0.55810
  external pressure =      -27.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.57 kB
  Total+kin. 34393.115  371859.312  446313.295  -44942.268  382385.973  -57654.141
  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)
 -----------------------------------------------------------------------------------
      2.12362      0.22909      6.50515        -0.007700     -0.002739      0.001591
      0.32859     -4.16117      4.76311         0.021934      0.023956      0.005372
      1.22020     -2.36692      4.80042         0.004612      0.006260      0.004356
      0.26590     -1.99158      5.17278        -0.004151      0.003168     -0.002730
      1.42136     -2.43661      3.73324         0.003553      0.002353     -0.000014
      1.96866     -2.68680      5.52159        -0.005524      0.004197      0.004465
     -5.02470     -1.76449      9.71781        -0.001752     -0.000780      0.004170
     -4.20794     -3.37749      7.78746         0.003222     -0.005210     -0.004508
     -3.33749     -0.86600      7.87150         0.006383      0.003525     -0.001114
     -1.75941      0.13312      9.79296         0.001959     -0.006405      0.002525
     -1.74591      1.34378      2.42917         0.003853      0.000599      0.001392
     -1.71683      1.12243      7.34776         0.003948     -0.003168     -0.004025
     -1.04516      1.90141      4.89687         0.001693     -0.000872     -0.006878
     -0.78931      3.52273      6.97091         0.002122      0.007706     -0.009240
     -0.73948     -1.33973      7.78864        -0.000868      0.001795      0.003376
     -0.52694     -1.04562     11.89944        -0.002638      0.002106     -0.003996
     -4.46876      1.93459      9.64236        -0.023861     -0.024629      0.002064
      0.72667     -3.49398      7.69297         0.002538      0.001520      0.008104
      0.84469      5.57108      6.66183        -0.005502     -0.002720     -0.005252
      0.77270      1.10459      3.07871        -0.013275      0.006243     -0.001861
      0.88565     -1.86535      9.83288        -0.002391     -0.002799      0.015169
      0.87917      1.42875      6.69109        -0.007586     -0.000032     -0.002176
      1.47947     -4.92239      9.80642        -0.001474      0.006021     -0.011067
      1.92616     -1.14776      7.52963         0.000466     -0.001290      0.002828
      1.94871     -0.51509      4.85012        -0.002304     -0.004576      0.008405
     -2.08948      1.05584     12.22766        -0.004003      0.002963      0.003171
     -5.85421     -1.32460      7.24300        -0.000627     -0.003140     -0.002457
     -1.75208      5.95820      7.16726         0.004702      0.000871      0.000060
      3.38467      1.20221      3.38319         0.009076      0.002687      0.000065
      3.69311      0.89919      6.61228         0.019480      0.011837      0.000160
      4.54487      3.39257      6.99040        -0.002303      0.000428      0.005161
     -4.60416     -1.83897      8.14836        -0.001331      0.005226     -0.000286
     -1.87297     -0.25041      8.20259         0.003367      0.008200     -0.000951
     -1.86835     -0.30581     11.36403        -0.001579      0.004497     -0.001117
     -0.66503      5.03232      6.38651        -0.000177     -0.001780      0.020727
     -0.60754      1.96388      6.47399         0.003571     -0.007165      0.006449
     -0.56941      1.97012      3.34347         0.006202     -0.010732      0.008907
      0.73205     -1.93588      8.22512        -0.002597     -0.000744     -0.022972
      0.75780     -1.94120     11.43916        -0.002840      0.011041     -0.003727
      0.88265     -4.99736      8.30601        -0.001669     -0.006550     -0.007663
      2.08968      0.23591      3.39683         0.008923     -0.009561     -0.011635
      4.92809      1.87867      6.46683        -0.015450     -0.022310     -0.004847
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26497038 eV

  ML energy  without entropy=     -319.26497038  ML energy(sigma->0) =     -319.26497038

      MLFF:  cpu time      0.0098: real time      0.0174
     LOOP+:  cpu time      0.0098: real time      0.0174

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.03435441


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      426  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.47531   -14.18507   -13.42767     1.07807    -1.05509    -0.28549
  in kB     -28.82509   -28.24714   -26.73890     2.14679    -2.10104    -0.56850
  external pressure =      -27.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.53 kB
  Total+kin. 34393.060  371859.261  446313.261  -44942.334  382385.938  -57654.152
  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)
 -----------------------------------------------------------------------------------
      2.12362      0.22905      6.50452        -0.007662     -0.003388     -0.006465
      0.32929     -4.15807      4.76362         0.034507      0.068566      0.011419
      1.21700     -2.37490      4.80011        -0.038046     -0.092487      0.003220
      0.26587     -1.99161      5.17270        -0.004939      0.004921     -0.002633
      1.42135     -2.43677      3.73295         0.002437     -0.000821     -0.002281
      1.96849     -2.68726      5.52160        -0.007969     -0.000345      0.005026
     -5.02469     -1.76443      9.71784        -0.001556     -0.000021      0.004468
     -4.20796     -3.37745      7.78746         0.003073     -0.004823     -0.004725
     -3.33755     -0.86586      7.87158         0.005798      0.004867     -0.000350
     -1.75949      0.13324      9.79297         0.001404     -0.005284      0.002577
     -1.74589      1.34382      2.42918         0.004104      0.001135      0.001454
     -1.71694      1.12255      7.34786         0.002594     -0.001886     -0.002844
     -1.04517      1.90140      4.89687         0.001556     -0.000974     -0.006927
     -0.78941      3.52272      6.97093         0.001130      0.007600     -0.009196
     -0.73950     -1.33976      7.78864        -0.001126      0.001253      0.003080
     -0.52693     -1.04561     11.89944        -0.002384      0.002208     -0.003988
     -4.46680      1.93626      9.64248        -0.000924     -0.008180      0.001251
      0.72673     -3.49394      7.69275         0.003167      0.001948      0.005848
      0.84470      5.57106      6.66182        -0.005306     -0.002927     -0.005497
      0.77270      1.10475      3.07828        -0.013177      0.007918     -0.006809
      0.88564     -1.86536      9.83289        -0.002547     -0.002916      0.015220
      0.87915      1.42888      6.69144        -0.007900      0.001427      0.001913
      1.47951     -4.92234      9.80641        -0.001111      0.006593     -0.011315
      1.92616     -1.14776      7.52959         0.000525     -0.001727      0.001899
      1.94935     -0.51263      4.85033         0.006289      0.024799      0.010812
     -2.08945      1.05593     12.22753        -0.003602      0.003933      0.001687
     -5.85421     -1.32457      7.24301        -0.000513     -0.002750     -0.002282
     -1.75215      5.95814      7.16749         0.003999      0.000466      0.002093
      3.38481      1.20251      3.38251         0.010569      0.006635     -0.008798
      3.69320      0.89925      6.61261         0.020543      0.012551      0.004237
      4.54490      3.39261      6.99041        -0.001861      0.000796      0.005248
     -4.60416     -1.83898      8.14839        -0.001391      0.004955      0.000032
     -1.87295     -0.25040      8.20259         0.003711      0.008072     -0.001022
     -1.86835     -0.30584     11.36406        -0.001513      0.004039     -0.000759
     -0.66512      5.03240      6.38662        -0.001113     -0.000874      0.021976
     -0.60744      1.96385      6.47397         0.004701     -0.007365      0.006333
     -0.56929      1.97006      3.34344         0.007688     -0.011468      0.008686
      0.73211     -1.93579      8.22513        -0.001827      0.000214     -0.022924
      0.75782     -1.94121     11.43918        -0.002623      0.010974     -0.003592
      0.88260     -4.99738      8.30601        -0.002215     -0.006784     -0.007663
      2.08970      0.23605      3.39746         0.009334     -0.008058     -0.003864
      4.92806      1.87864      6.46686        -0.015829     -0.022791     -0.004548
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26551920 eV

  ML energy  without entropy=     -319.26551920  ML energy(sigma->0) =     -319.26551920

      MLFF:  cpu time      0.0101: real time      0.0140
     LOOP+:  cpu time      0.0101: real time      0.0140

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10005904
    curvature along the dimer direction:  -12.5549
    trial alpha (deg):    2.3734


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      427  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.50330   -14.20969   -13.42986     1.04948    -1.05553    -0.28674
  in kB     -28.88084   -28.29616   -26.74326     2.08986    -2.10191    -0.57099
  external pressure =      -27.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283611.91 kB
  total pressure  = 283583.94 kB
  Total+kin. 32009.432  377756.840  440985.549  -37502.987  384116.884  -49609.440
  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)
 -----------------------------------------------------------------------------------
      2.12362      0.22904      6.50451        -0.007770     -0.003486     -0.006705
      0.32944     -4.15785      4.76360        -0.001736      0.033504      0.011192
      1.21691     -2.37484      4.80022        -0.034605     -0.094454     -0.001185
      0.26586     -1.99153      5.17274        -0.007147      0.005606     -0.001623
      1.42131     -2.43682      3.73301         0.001839     -0.000057     -0.000189
      1.96848     -2.68721      5.52162        -0.008327     -0.000220      0.005503
     -5.02469     -1.76443      9.71784        -0.001544     -0.000198      0.004404
     -4.20796     -3.37746      7.78745         0.003047     -0.004904     -0.004700
     -3.33754     -0.86588      7.87157         0.005948      0.004957     -0.000375
     -1.75947      0.13323      9.79297         0.001508     -0.005232      0.002571
     -1.74589      1.34382      2.42917         0.004153      0.001126      0.001478
     -1.71694      1.12254      7.34786         0.002552     -0.001718     -0.002764
     -1.04517      1.90140      4.89687         0.001498     -0.000922     -0.006833
     -0.78940      3.52272      6.97092         0.000907      0.007563     -0.008904
     -0.73950     -1.33976      7.78863        -0.001164      0.001278      0.003052
     -0.52693     -1.04561     11.89944        -0.002384      0.002234     -0.003967
     -4.46687      1.93608      9.64239         0.034910      0.026742      0.002078
      0.72672     -3.49394      7.69277         0.003224      0.001949      0.005578
      0.84470      5.57106      6.66182        -0.005214     -0.002934     -0.005469
      0.77270      1.10474      3.07830        -0.013531      0.008115     -0.006784
      0.88564     -1.86536      9.83289        -0.002555     -0.002872      0.015185
      0.87915      1.42887      6.69143        -0.008078      0.001512      0.001939
      1.47951     -4.92234      9.80641        -0.001093      0.006555     -0.011385
      1.92616     -1.14778      7.52957         0.000444     -0.001732      0.002084
      1.94937     -0.51269      4.85032         0.006475      0.025935      0.010728
     -2.08945      1.05593     12.22753        -0.003599      0.004055      0.001648
     -5.85421     -1.32457      7.24301        -0.000539     -0.002820     -0.002321
     -1.75214      5.95815      7.16745         0.003807      0.000339      0.002336
      3.38480      1.20251      3.38250         0.010941      0.006755     -0.008678
      3.69320      0.89925      6.61261         0.020615      0.012572      0.004251
      4.54490      3.39260      6.99041        -0.001844      0.000809      0.005230
     -4.60416     -1.83899      8.14839        -0.001405      0.004954      0.000044
     -1.87295     -0.25041      8.20258         0.003609      0.007966     -0.001031
     -1.86835     -0.30584     11.36406        -0.001580      0.003856     -0.000797
     -0.66511      5.03240      6.38662        -0.000967     -0.000610      0.021719
     -0.60744      1.96386      6.47398         0.005118     -0.007816      0.005960
     -0.56929      1.97006      3.34345         0.007855     -0.011536      0.008639
      0.73211     -1.93580      8.22513        -0.001660      0.000397     -0.022803
      0.75782     -1.94121     11.43918        -0.002577      0.010949     -0.003574
      0.88260     -4.99738      8.30601        -0.002509     -0.007041     -0.007566
      2.08971      0.23604      3.39745         0.009249     -0.008421     -0.003486
      4.92806      1.87864      6.46685        -0.015871     -0.022755     -0.004478
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26552663 eV

  ML energy  without entropy=     -319.26552663  ML energy(sigma->0) =     -319.26552663

      MLFF:  cpu time      0.0107: real time      0.0130
     LOOP+:  cpu time      0.0107: real time      0.0130

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10060055
    alpha smaller than MINROT, no rotation 


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      428  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.53864   -14.29045   -13.48203     0.97749    -1.03901    -0.33683
  in kB     -28.95120   -28.45697   -26.84714     1.94651    -2.06900    -0.67074
  external pressure =      -28.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.38 kB
  Total+kin. 34392.934  371859.051  446313.153  -44942.534  382385.970  -57654.254
  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)
 -----------------------------------------------------------------------------------
      2.12362      0.22888      6.50540         0.007526      0.008100      0.002042
      0.32958     -4.15957      4.76374        -0.189290     -0.180531      0.002589
      1.21992     -2.36622      4.80101        -0.003337      0.005489     -0.003745
      0.26514     -1.99059      5.17227        -0.001013      0.001044     -0.004177
      1.42187     -2.43671      3.73392         0.003849      0.004108      0.004078
      1.96743     -2.68582      5.52297        -0.000304      0.002532      0.008404
     -5.02487     -1.76460      9.71789         0.001717      0.000510      0.014863
     -4.20752     -3.37774      7.78756         0.001371      0.003979     -0.001714
     -3.33722     -0.86622      7.87146        -0.001162      0.001554     -0.001915
     -1.75920      0.13289      9.79277         0.003437     -0.004090     -0.001541
     -1.74547      1.34415      2.42859        -0.007633     -0.002139     -0.005417
     -1.71694      1.12211      7.34724         0.003579      0.001049     -0.003198
     -1.04503      1.90104      4.89634         0.001510     -0.002386      0.023319
     -0.78885      3.52274      6.97058        -0.000681     -0.019950     -0.002212
     -0.73934     -1.33977      7.78826        -0.005370      0.007327      0.001549
     -0.52694     -1.04540     11.89957        -0.009644      0.009382     -0.000817
     -4.46915      1.93390      9.64310         0.184571      0.177879      0.006732
      0.72631     -3.49381      7.69262         0.004116     -0.006090      0.003398
      0.84451      5.57112      6.66163         0.011908      0.009233     -0.002267
      0.77236      1.10460      3.07841         0.034775     -0.026565      0.000006
      0.88527     -1.86589      9.83363        -0.004644      0.000442     -0.050199
      0.87903      1.42858      6.69099         0.007878     -0.007648      0.001366
      1.47922     -4.92181      9.80579        -0.003896      0.002858      0.002407
      1.92638     -1.14762      7.53035         0.007375      0.003771     -0.003192
      1.94876     -0.51516      4.85061         0.000723      0.004420     -0.008449
     -2.08953      1.05626     12.22752         0.003984     -0.008879     -0.009774
     -5.85426     -1.32503      7.24292         0.002711      0.004368     -0.000711
     -1.75190      5.95757      7.16769        -0.001589      0.000246     -0.001132
      3.38495      1.20225      3.38296        -0.015599     -0.013033     -0.001974
      3.69395      0.89949      6.61198        -0.048306     -0.035744      0.004465
      4.54435      3.39255      6.99073         0.000540     -0.004551     -0.000496
     -4.60428     -1.83901      8.14831         0.006398     -0.008481      0.006587
     -1.87293     -0.25041      8.20225         0.003203     -0.000281      0.006202
     -1.86817     -0.30555     11.36383        -0.010366     -0.002014      0.004328
     -0.66487      5.03203      6.38712         0.000730      0.001916     -0.018067
     -0.60739      1.96333      6.47398        -0.009513      0.012270     -0.013090
     -0.56904      1.96963      3.34346        -0.012279      0.012363     -0.004543
      0.73192     -1.93599      8.22443        -0.002282     -0.002105      0.031190
      0.75759     -1.94094     11.43920        -0.003778     -0.015665      0.011181
      0.88250     -4.99746      8.30552         0.003836      0.010826      0.001077
      2.09003      0.23530      3.39640        -0.009747      0.019244      0.009369
      4.92751      1.87815      6.46653         0.044694      0.035241     -0.006524
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26466840 eV

  ML energy  without entropy=     -319.26466840  ML energy(sigma->0) =     -319.26466840

      MLFF:  cpu time      0.0099: real time      0.0186
     LOOP+:  cpu time      0.0099: real time      0.0186

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.26158877


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      429  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.47031   -14.19135   -13.42798     1.07845    -1.03780    -0.29410
  in kB     -28.81514   -28.25965   -26.73951     2.14755    -2.06659    -0.58565
  external pressure =      -27.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.53 kB
  Total+kin. 34393.070  371859.248  446313.261  -44942.333  382385.972  -57654.169
  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)
 -----------------------------------------------------------------------------------
      2.12362      0.22904      6.50521        -0.003974     -0.000089      0.001703
      0.32883     -4.16078      4.76326        -0.029930     -0.026202      0.004671
      1.22013     -2.36675      4.80056         0.002668      0.006067      0.002379
      0.26571     -1.99134      5.17265        -0.003394      0.002650     -0.003081
      1.42148     -2.43663      3.73341         0.003628      0.002782      0.000976
      1.96836     -2.68656      5.52193        -0.004241      0.003792      0.005433
     -5.02474     -1.76451      9.71783        -0.000903     -0.000464      0.006787
     -4.20784     -3.37755      7.78749         0.002770     -0.002966     -0.003826
     -3.33742     -0.86605      7.87149         0.004541      0.003044     -0.001309
     -1.75936      0.13306      9.79292         0.002318     -0.005838      0.001532
     -1.74580      1.34387      2.42903         0.001050     -0.000070     -0.000271
     -1.71685      1.12235      7.34763         0.003858     -0.002139     -0.003823
     -1.04513      1.90132      4.89674         0.001650     -0.001241      0.000495
     -0.78920      3.52273      6.97083         0.001439      0.000957     -0.007527
     -0.73945     -1.33974      7.78855        -0.001968      0.003146      0.002930
     -0.52694     -1.04557     11.89947        -0.004348      0.003883     -0.003220
     -4.46885      1.93442      9.64254         0.027320      0.025051      0.003220
      0.72658     -3.49394      7.69289         0.002922     -0.000337      0.006956
      0.84464      5.57109      6.66178        -0.001249      0.000199     -0.004523
      0.77262      1.10459      3.07863        -0.001543     -0.001767     -0.001400
      0.88556     -1.86548      9.83307        -0.002946     -0.002010     -0.000813
      0.87914      1.42871      6.69106        -0.003813     -0.001890     -0.001311
      1.47941     -4.92225      9.80627        -0.002065      0.005250     -0.007777
      1.92622     -1.14773      7.52980         0.002155     -0.000053      0.001356
      1.94872     -0.51510      4.85024        -0.001564     -0.002375      0.004287
     -2.08949      1.05594     12.22762        -0.002055      0.000072      0.000012
     -5.85422     -1.32471      7.24298         0.000188     -0.001306     -0.002031
     -1.75203      5.95804      7.16737         0.003167      0.000723     -0.000228
      3.38474      1.20222      3.38314         0.003053     -0.001150     -0.000433
      3.69331      0.89926      6.61220         0.002961      0.000250      0.001204
      4.54474      3.39257      6.99048        -0.001607     -0.000789      0.003778
     -4.60419     -1.83898      8.14835         0.000555      0.001877      0.001392
     -1.87296     -0.25041      8.20250         0.003328      0.006128      0.000794
     -1.86830     -0.30575     11.36398        -0.003725      0.002904      0.000214
     -0.66499      5.03225      6.38666         0.000042     -0.000883      0.011251
     -0.60750      1.96375      6.47399         0.000379     -0.002420      0.001676
     -0.56932      1.97000      3.34346         0.001698     -0.005097      0.005624
      0.73202     -1.93591      8.22495        -0.002516     -0.001074     -0.009713
      0.75775     -1.94114     11.43917        -0.003069      0.004515     -0.000096
      0.88261     -4.99739      8.30589        -0.000325     -0.002309     -0.005528
      2.08977      0.23576      3.39672         0.004356     -0.002530     -0.006509
      4.92795      1.87854      6.46675        -0.000811     -0.008290     -0.005251
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26500602 eV

  ML energy  without entropy=     -319.26500602  ML energy(sigma->0) =     -319.26500602

      MLFF:  cpu time      0.0099: real time      0.0139
     LOOP+:  cpu time      0.0099: real time      0.0139

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.04005256


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      430  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.49753   -14.21756   -13.44517     1.04519    -1.05551    -0.29932
  in kB     -28.86934   -28.31182   -26.77376     2.08131    -2.10186    -0.59605
  external pressure =      -27.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.48 kB
  Total+kin. 34393.016  371859.196  446313.226  -44942.399  382385.937  -57654.179
  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)
 -----------------------------------------------------------------------------------
      2.12362      0.22900      6.50458        -0.003940     -0.000738     -0.006346
      0.32953     -4.15768      4.76377        -0.017315      0.018320      0.010706
      1.21693     -2.37472      4.80026        -0.040030     -0.092746      0.001269
      0.26569     -1.99137      5.17257        -0.004185      0.004399     -0.002986
      1.42147     -2.43680      3.73312         0.002518     -0.000392     -0.001320
      1.96819     -2.68702      5.52194        -0.006671     -0.000726      0.005995
     -5.02473     -1.76446      9.71786        -0.000708      0.000293      0.007083
     -4.20786     -3.37752      7.78748         0.002622     -0.002578     -0.004043
     -3.33748     -0.86591      7.87157         0.003956      0.004384     -0.000547
     -1.75943      0.13319      9.79293         0.001764     -0.004720      0.001585
     -1.74578      1.34391      2.42903         0.001301      0.000466     -0.000208
     -1.71697      1.12247      7.34773         0.002507     -0.000859     -0.002645
     -1.04514      1.90131      4.89674         0.001514     -0.001343      0.000444
     -0.78930      3.52272      6.97085         0.000446      0.000853     -0.007481
     -0.73947     -1.33977      7.78855        -0.002223      0.002601      0.002632
     -0.52693     -1.04556     11.89947        -0.004094      0.003984     -0.003211
     -4.46689      1.93610      9.64266         0.050228      0.041651      0.002427
      0.72664     -3.49390      7.69267         0.003553      0.000095      0.004706
      0.84465      5.57107      6.66177        -0.001053     -0.000008     -0.004768
      0.77262      1.10475      3.07821        -0.001449     -0.000090     -0.006348
      0.88555     -1.86549      9.83307        -0.003102     -0.002126     -0.000763
      0.87911      1.42884      6.69142        -0.004129     -0.000430      0.002779
      1.47945     -4.92220      9.80625        -0.001702      0.005822     -0.008026
      1.92622     -1.14772      7.52977         0.002213     -0.000493      0.000423
      1.94936     -0.51265      4.85045         0.007039      0.027014      0.006649
     -2.08947      1.05603     12.22749        -0.001654      0.001041     -0.001469
     -5.85422     -1.32468      7.24299         0.000302     -0.000916     -0.001855
     -1.75211      5.95798      7.16759         0.002461      0.000324      0.001817
      3.38488      1.20252      3.38245         0.004543      0.002798     -0.009296
      3.69341      0.89932      6.61254         0.004026      0.000962      0.005283
      4.54478      3.39260      6.99049        -0.001165     -0.000419      0.003866
     -4.60419     -1.83899      8.14838         0.000495      0.001604      0.001708
     -1.87294     -0.25040      8.20250         0.003672      0.006003      0.000723
     -1.86831     -0.30578     11.36401        -0.003660      0.002448      0.000570
     -0.66508      5.03233      6.38677        -0.000891      0.000023      0.012501
     -0.60740      1.96372      6.47397         0.001509     -0.002627      0.001558
     -0.56920      1.96994      3.34344         0.003179     -0.005832      0.005406
      0.73208     -1.93582      8.22496        -0.001749     -0.000118     -0.009664
      0.75777     -1.94114     11.43918        -0.002852      0.004448      0.000039
      0.88256     -4.99740      8.30589        -0.000865     -0.002545     -0.005528
      2.08979      0.23590      3.39736         0.004773     -0.001060      0.001290
      4.92792      1.87851      6.46678        -0.001183     -0.008767     -0.004955
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26555653 eV

  ML energy  without entropy=     -319.26555653  ML energy(sigma->0) =     -319.26555653

      MLFF:  cpu time      0.0111: real time      0.0122
     LOOP+:  cpu time      0.0111: real time      0.0122

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10102448
    curvature along the dimer direction:  -12.5613
    trial alpha (deg):    2.3514


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      431  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.52518   -14.24186   -13.44734     1.01698    -1.05598    -0.30057
  in kB     -28.92441   -28.36023   -26.77807     2.02515    -2.10281    -0.59853
  external pressure =      -28.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283622.73 kB
  total pressure  = 283594.71 kB
  Total+kin. 31834.671  377944.001  441005.462  -37390.043  384213.567  -49510.274
  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)
 -----------------------------------------------------------------------------------
      2.12362      0.22899      6.50457        -0.004041     -0.000837     -0.006610
      0.32968     -4.15746      4.76376        -0.053043     -0.016235      0.010499
      1.21684     -2.37466      4.80036        -0.036534     -0.094722     -0.003247
      0.26567     -1.99128      5.17262        -0.006418      0.005086     -0.001965
      1.42143     -2.43684      3.73317         0.001903      0.000372      0.000852
      1.96818     -2.68697      5.52196        -0.007030     -0.000608      0.006477
     -5.02473     -1.76446      9.71786        -0.000696      0.000118      0.007024
     -4.20785     -3.37752      7.78747         0.002593     -0.002659     -0.004017
     -3.33747     -0.86593      7.87156         0.004106      0.004476     -0.000570
     -1.75942      0.13317      9.79292         0.001867     -0.004666      0.001575
     -1.74578      1.34391      2.42903         0.001347      0.000457     -0.000186
     -1.71697      1.12246      7.34773         0.002461     -0.000693     -0.002562
     -1.04514      1.90131      4.89674         0.001451     -0.001291      0.000548
     -0.78929      3.52272      6.97084         0.000224      0.000804     -0.007192
     -0.73947     -1.33977      7.78854        -0.002269      0.002634      0.002606
     -0.52692     -1.04556     11.89947        -0.004098      0.004012     -0.003192
     -4.46696      1.93592      9.64257         0.085542      0.076075      0.003239
      0.72664     -3.49390      7.69269         0.003612      0.000086      0.004435
      0.84466      5.57107      6.66177        -0.000958     -0.000012     -0.004741
      0.77262      1.10474      3.07823        -0.001782      0.000092     -0.006316
      0.88555     -1.86549      9.83307        -0.003109     -0.002081     -0.000793
      0.87911      1.42883      6.69140        -0.004303     -0.000349      0.002806
      1.47944     -4.92220      9.80625        -0.001679      0.005785     -0.008093
      1.92622     -1.14774      7.52975         0.002131     -0.000499      0.000607
      1.94938     -0.51271      4.85044         0.007214      0.028123      0.006671
     -2.08946      1.05603     12.22750        -0.001645      0.001159     -0.001515
     -5.85422     -1.32468      7.24299         0.000275     -0.000985     -0.001895
     -1.75210      5.95800      7.16756         0.002283      0.000166      0.002029
      3.38487      1.20253      3.38244         0.004922      0.002917     -0.009175
      3.69340      0.89932      6.61253         0.004101      0.000987      0.005296
      4.54478      3.39260      6.99049        -0.001148     -0.000409      0.003847
     -4.60419     -1.83900      8.14838         0.000482      0.001603      0.001720
     -1.87294     -0.25041      8.20250         0.003573      0.005888      0.000711
     -1.86830     -0.30578     11.36401        -0.003726      0.002262      0.000540
     -0.66507      5.03233      6.38676        -0.000760      0.000296      0.012248
     -0.60741      1.96372      6.47397         0.001923     -0.003060      0.001183
     -0.56920      1.96994      3.34344         0.003365     -0.005906      0.005350
      0.73208     -1.93583      8.22496        -0.001580      0.000067     -0.009544
      0.75777     -1.94114     11.43918        -0.002805      0.004427      0.000054
      0.88256     -4.99740      8.30589        -0.001185     -0.002801     -0.005431
      2.08979      0.23589      3.39735         0.004671     -0.001338      0.001606
      4.92792      1.87851      6.46678        -0.001238     -0.008740     -0.004882
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26553258 eV

  ML energy  without entropy=     -319.26553258  ML energy(sigma->0) =     -319.26553258

      MLFF:  cpu time      0.0099: real time      0.0172
     LOOP+:  cpu time      0.0099: real time      0.0172

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.11452185
    alpha smaller than MINROT, no rotation 


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      432  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.51517   -14.28444   -13.50094     0.98290    -1.03713    -0.35073
  in kB     -28.90448   -28.44501   -26.88481     1.95729    -2.06526    -0.69842
  external pressure =      -28.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.39 kB
  Total+kin. 34392.981  371859.063  446313.115  -44942.523  382385.974  -57654.282
  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)
 -----------------------------------------------------------------------------------
      2.12359      0.22883      6.50547         0.012414      0.011166      0.002288
      0.32960     -4.15935      4.76393        -0.191218     -0.182465      0.002834
      1.21983     -2.36610      4.80117        -0.006169      0.006268     -0.006194
      0.26493     -1.99033      5.17212         0.000241      0.000333     -0.004738
      1.42202     -2.43672      3.73408         0.003675      0.004045      0.005631
      1.96711     -2.68556      5.52334         0.001249      0.001592      0.009592
     -5.02492     -1.76463      9.71796         0.002971      0.001028      0.016332
     -4.20740     -3.37783      7.78755         0.000517      0.006938     -0.000201
     -3.33712     -0.86625      7.87144        -0.004164      0.000674     -0.001786
     -1.75913      0.13279      9.79273         0.003531     -0.002648     -0.002957
     -1.74536      1.34424      2.42845        -0.010467     -0.002993     -0.007174
     -1.71694      1.12202      7.34708         0.002910      0.002573     -0.002656
     -1.04499      1.90094      4.89621         0.001260     -0.002973      0.031478
     -0.78873      3.52275      6.97044        -0.001369     -0.028253      0.000635
     -0.73933     -1.33976      7.78819        -0.005870      0.008322      0.000497
     -0.52697     -1.04532     11.89957        -0.010764      0.010928      0.000471
     -4.46900      1.93395      9.64330         0.186273      0.179646      0.006675
      0.72625     -3.49378      7.69259         0.004046     -0.008154      0.000949
      0.84446      5.57114      6.66154         0.016476      0.012405     -0.000861
      0.77227      1.10459      3.07833         0.048137     -0.035682      0.000548
      0.88516     -1.86603      9.83381        -0.005334      0.001417     -0.067230
      0.87896      1.42853      6.69097         0.012735     -0.009764      0.002543
      1.47915     -4.92163      9.80558        -0.004410      0.001495      0.007212
      1.92645     -1.14759      7.53053         0.009019      0.005123     -0.004963
      1.94877     -0.51517      4.85076         0.001624      0.006852     -0.014459
     -2.08956      1.05636     12.22749         0.006291     -0.011903     -0.013510
     -5.85426     -1.32515      7.24289         0.003876      0.006608      0.000187
     -1.75183      5.95743      7.16780        -0.003904      0.000170     -0.001119
      3.38505      1.20226      3.38289        -0.022655     -0.017432     -0.002786
      3.69418      0.89957      6.61192        -0.067222     -0.049089      0.005397
      4.54421      3.39254      6.99084         0.001595     -0.006018     -0.002764
     -4.60431     -1.83901      8.14831         0.008767     -0.012831      0.008924
     -1.87289     -0.25036      8.20217         0.002375     -0.003649      0.008293
     -1.86815     -0.30547     11.36379        -0.012091     -0.004345      0.005362
     -0.66483      5.03195      6.38735         0.001519      0.002911     -0.030975
     -0.60736      1.96318      6.47399        -0.013144      0.018089     -0.018737
     -0.56894      1.96948      3.34350        -0.017525      0.019578     -0.009672
      0.73187     -1.93603      8.22419        -0.001932     -0.002009      0.047534
      0.75752     -1.94084     11.43921        -0.004009     -0.024218      0.014370
      0.88246     -4.99750      8.30536         0.005411      0.016033      0.004318
      2.09014      0.23514      3.39626        -0.015719      0.027291      0.017049
      4.92737      1.87796      6.46641         0.061051      0.052943     -0.006336
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26458229 eV

  ML energy  without entropy=     -319.26458229  ML energy(sigma->0) =     -319.26458229

      MLFF:  cpu time      0.0099: real time      0.0353
     LOOP+:  cpu time      0.0099: real time      0.0353

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.26432181


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      433  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.47197   -14.19476   -13.43064     1.07496    -1.03777    -0.29616
  in kB     -28.81845   -28.26642   -26.74481     2.14059    -2.06655    -0.58975
  external pressure =      -27.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.52 kB
  Total+kin. 34393.067  371859.241  446313.255  -44942.340  382385.972  -57654.173
  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)
 -----------------------------------------------------------------------------------
      2.12362      0.22903      6.50522        -0.003376      0.000321      0.001725
      0.32886     -4.16073      4.76329        -0.035829     -0.031910      0.004602
      1.22012     -2.36673      4.80058         0.002347      0.006074      0.002067
      0.26568     -1.99130      5.17263        -0.003263      0.002566     -0.003141
      1.42150     -2.43664      3.73343         0.003630      0.002828      0.001144
      1.96831     -2.68652      5.52198        -0.004040      0.003712      0.005585
     -5.02475     -1.76452      9.71784        -0.000762     -0.000410      0.007135
     -4.20782     -3.37756      7.78749         0.002688     -0.002606     -0.003694
     -3.33741     -0.86606      7.87149         0.004224      0.002958     -0.001327
     -1.75935      0.13305      9.79291         0.002362     -0.005722      0.001369
     -1.74578      1.34388      2.42900         0.000632     -0.000177     -0.000522
     -1.71686      1.12234      7.34761         0.003824     -0.001967     -0.003781
     -1.04513      1.90130      4.89672         0.001636     -0.001304      0.001622
     -0.78918      3.52273      6.97082         0.001337     -0.000104     -0.007230
     -0.73944     -1.33974      7.78853        -0.002109      0.003335      0.002842
     -0.52694     -1.04556     11.89948        -0.004582      0.004139     -0.003086
     -4.46886      1.93440      9.64257         0.033134      0.030699      0.003347
      0.72657     -3.49393      7.69288         0.002963     -0.000622      0.006738
      0.84464      5.57109      6.66177        -0.000604      0.000643     -0.004390
      0.77260      1.10459      3.07862         0.000264     -0.003001     -0.001328
      0.88554     -1.86550      9.83309        -0.003034     -0.001886     -0.003234
      0.87913      1.42870      6.69106        -0.003212     -0.002177     -0.001171
      1.47940     -4.92222      9.80624        -0.002150      0.005114     -0.007232
      1.92622     -1.14772      7.52983         0.002405      0.000135      0.001126
      1.94872     -0.51511      4.85026        -0.001448     -0.002038      0.003605
     -2.08949      1.05596     12.22762        -0.001752     -0.000363     -0.000480
     -5.85423     -1.32472      7.24297         0.000323     -0.001018     -0.001950
     -1.75203      5.95802      7.16738         0.002910      0.000704     -0.000260
      3.38475      1.20222      3.38313         0.002118     -0.001741     -0.000519
      3.69335      0.89927      6.61219         0.000414     -0.001538      0.001355
      4.54472      3.39257      6.99050        -0.001490     -0.000979      0.003540
     -4.60419     -1.83898      8.14835         0.000854      0.001342      0.001666
     -1.87296     -0.25041      8.20249         0.003294      0.005772      0.001067
     -1.86830     -0.30574     11.36397        -0.004029      0.002640      0.000401
     -0.66499      5.03224      6.38669         0.000096     -0.000746      0.009714
     -0.60750      1.96373      6.47399        -0.000113     -0.001674      0.000933
     -0.56931      1.96998      3.34346         0.001000     -0.004200      0.005068
      0.73201     -1.93591      8.22493        -0.002494     -0.001108     -0.007624
      0.75774     -1.94113     11.43917        -0.003103      0.003469      0.000428
      0.88260     -4.99739      8.30587        -0.000117     -0.001642     -0.005170
      2.08978      0.23574      3.39671         0.003625     -0.001446     -0.005653
      4.92793      1.87852      6.46674         0.001430     -0.006069     -0.005289
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26500666 eV

  ML energy  without entropy=     -319.26500666  ML energy(sigma->0) =     -319.26500666

      MLFF:  cpu time      0.0107: real time      0.0556
     LOOP+:  cpu time      0.0107: real time      0.0556

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.04819961


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      434  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.49918   -14.22100   -13.44784     1.04169    -1.05548    -0.30139
  in kB     -28.87262   -28.31868   -26.77907     2.07434    -2.10181    -0.60016
  external pressure =      -27.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.47 kB
  Total+kin. 34393.013  371859.189  446313.221  -44942.406  382385.937  -57654.183
  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)
 -----------------------------------------------------------------------------------
      2.12362      0.22900      6.50459        -0.003343     -0.000328     -0.006324
      0.32956     -4.15763      4.76380        -0.023210      0.012602      0.010635
      1.21692     -2.37470      4.80028        -0.040358     -0.092747      0.000961
      0.26566     -1.99134      5.17255        -0.004054      0.004314     -0.003046
      1.42149     -2.43680      3.73314         0.002521     -0.000346     -0.001156
      1.96815     -2.68698      5.52199        -0.006469     -0.000802      0.006147
     -5.02474     -1.76446      9.71787        -0.000567      0.000348      0.007431
     -4.20784     -3.37753      7.78748         0.002540     -0.002218     -0.003911
     -3.33747     -0.86592      7.87157         0.003640      0.004298     -0.000564
     -1.75942      0.13318      9.79292         0.001808     -0.004605      0.001422
     -1.74576      1.34392      2.42901         0.000882      0.000360     -0.000459
     -1.71697      1.12246      7.34771         0.002473     -0.000687     -0.002603
     -1.04513      1.90130      4.89672         0.001500     -0.001406      0.001571
     -0.78928      3.52272      6.97083         0.000344     -0.000208     -0.007185
     -0.73947     -1.33977      7.78854        -0.002365      0.002789      0.002543
     -0.52693     -1.04555     11.89947        -0.004328      0.004241     -0.003077
     -4.46690      1.93608      9.64268         0.056040      0.047317      0.002556
      0.72663     -3.49389      7.69266         0.003594     -0.000189      0.004489
      0.84465      5.57107      6.66176        -0.000409      0.000436     -0.004635
      0.77260      1.10475      3.07820         0.000357     -0.001323     -0.006276
      0.88553     -1.86551      9.83310        -0.003189     -0.002002     -0.003184
      0.87910      1.42883      6.69141        -0.003528     -0.000716      0.002920
      1.47944     -4.92218      9.80623        -0.001787      0.005685     -0.007482
      1.92622     -1.14772      7.52979         0.002463     -0.000305      0.000192
      1.94937     -0.51265      4.85047         0.007156      0.027352      0.005960
     -2.08947      1.05605     12.22749        -0.001351      0.000606     -0.001960
     -5.85422     -1.32470      7.24299         0.000436     -0.000628     -0.001774
     -1.75210      5.95796      7.16761         0.002204      0.000306      0.001787
      3.38489      1.20252      3.38244         0.003608      0.002206     -0.009381
      3.69344      0.89933      6.61253         0.001480     -0.000827      0.005434
      4.54476      3.39260      6.99051        -0.001049     -0.000610      0.003627
     -4.60420     -1.83900      8.14838         0.000794      0.001069      0.001982
     -1.87294     -0.25040      8.20249         0.003638      0.005647      0.000996
     -1.86830     -0.30577     11.36400        -0.003965      0.002184      0.000758
     -0.66507      5.03232      6.38679        -0.000838      0.000159      0.010964
     -0.60740      1.96370      6.47397         0.001017     -0.001883      0.000815
     -0.56919      1.96993      3.34344         0.002481     -0.004935      0.004850
      0.73208     -1.93583      8.22493        -0.001727     -0.000152     -0.007574
      0.75776     -1.94113     11.43919        -0.002886      0.003402      0.000563
      0.88256     -4.99740      8.30587        -0.000656     -0.001878     -0.005170
      2.08980      0.23588      3.39734         0.004042      0.000019      0.002151
      4.92790      1.87849      6.46677         0.001059     -0.006545     -0.004993
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26555757 eV

  ML energy  without entropy=     -319.26555757  ML energy(sigma->0) =     -319.26555757

      MLFF:  cpu time      0.0111: real time      0.1148
     LOOP+:  cpu time      0.0111: real time      0.1148

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10115226
    curvature along the dimer direction:  -12.5621
    trial alpha (deg):    2.3489


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      435  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.52679   -14.24527   -13.45000     1.01353    -1.05597    -0.30263
  in kB     -28.92761   -28.36701   -26.78336     2.01827    -2.10277    -0.60263
  external pressure =      -28.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283624.56 kB
  total pressure  = 283596.53 kB
  Total+kin. 31813.925  377970.352  441005.328  -37374.576  384225.170  -49495.218
  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)
 -----------------------------------------------------------------------------------
      2.12362      0.22899      6.50458        -0.003442     -0.000427     -0.006590
      0.32971     -4.15741      4.76378        -0.058874     -0.021890      0.010431
      1.21682     -2.37464      4.80039        -0.036853     -0.094726     -0.003571
      0.26564     -1.99125      5.17260        -0.006292      0.005003     -0.002023
      1.42145     -2.43685      3.73319         0.001904      0.000418      0.001027
      1.96813     -2.68693      5.52201        -0.006827     -0.000685      0.006630
     -5.02474     -1.76446      9.71786        -0.000554      0.000173      0.007373
     -4.20784     -3.37753      7.78748         0.002511     -0.002298     -0.003885
     -3.33746     -0.86594      7.87156         0.003790      0.004390     -0.000588
     -1.75941      0.13316      9.79292         0.001911     -0.004550      0.001412
     -1.74576      1.34392      2.42901         0.000927      0.000350     -0.000437
     -1.71697      1.12245      7.34771         0.002426     -0.000523     -0.002520
     -1.04513      1.90130      4.89672         0.001437     -0.001354      0.001676
     -0.78927      3.52272      6.97083         0.000122     -0.000259     -0.006896
     -0.73946     -1.33978      7.78852        -0.002411      0.002823      0.002517
     -0.52693     -1.04555     11.89948        -0.004331      0.004269     -0.003058
     -4.46697      1.93590      9.64260         0.091288      0.081679      0.003367
      0.72662     -3.49389      7.69268         0.003653     -0.000199      0.004218
      0.84465      5.57107      6.66176        -0.000312      0.000432     -0.004608
      0.77261      1.10474      3.07821         0.000028     -0.001144     -0.006243
      0.88553     -1.86551      9.83310        -0.003197     -0.001957     -0.003213
      0.87911      1.42882      6.69140        -0.003702     -0.000636      0.002946
      1.47943     -4.92218      9.80623        -0.001763      0.005649     -0.007548
      1.92623     -1.14774      7.52977         0.002381     -0.000311      0.000376
      1.94938     -0.51271      4.85046         0.007330      0.028458      0.005998
     -2.08946      1.05604     12.22749        -0.001341      0.000723     -0.002007
     -5.85422     -1.32469      7.24299         0.000409     -0.000697     -0.001814
     -1.75209      5.95798      7.16758         0.002028      0.000143      0.001994
      3.38488      1.20253      3.38243         0.003989      0.002325     -0.009261
      3.69343      0.89933      6.61252         0.001555     -0.000802      0.005447
      4.54476      3.39260      6.99051        -0.001031     -0.000600      0.003609
     -4.60420     -1.83900      8.14837         0.000781      0.001067      0.001994
     -1.87294     -0.25041      8.20249         0.003538      0.005531      0.000984
     -1.86830     -0.30577     11.36400        -0.004030      0.001998      0.000728
     -0.66507      5.03232      6.38679        -0.000709      0.000434      0.010712
     -0.60740      1.96370      6.47397         0.001432     -0.002312      0.000440
     -0.56919      1.96992      3.34345         0.002670     -0.005011      0.004793
      0.73208     -1.93583      8.22493        -0.001558      0.000034     -0.007454
      0.75776     -1.94113     11.43919        -0.002840      0.003381      0.000578
      0.88256     -4.99741      8.30587        -0.000980     -0.002135     -0.005073
      2.08981      0.23587      3.39733         0.003938     -0.000246      0.002457
      4.92790      1.87849      6.46677         0.001002     -0.006520     -0.004920
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26553010 eV

  ML energy  without entropy=     -319.26553010  ML energy(sigma->0) =     -319.26553010

      MLFF:  cpu time      0.0098: real time      0.0414
     LOOP+:  cpu time      0.0098: real time      0.0414

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.12254073
    alpha smaller than MINROT, no rotation 


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      436  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.32284   -14.11384   -13.49890     1.15303    -1.02778    -0.34126
  in kB     -28.52148   -28.10529   -26.88074     2.29606    -2.04665    -0.67956
  external pressure =      -27.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.63 kB
  Total+kin. 34393.364  371859.402  446313.119  -44942.184  382385.992  -57654.263
  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)
 -----------------------------------------------------------------------------------
      2.12350      0.22885      6.50548         0.014363      0.011216      0.002732
      0.32855     -4.16023      4.76405         0.036654      0.038239      0.007010
      1.21978     -2.36631      4.80117        -0.008076      0.010390     -0.006726
      0.26488     -1.99032      5.17206         0.001599     -0.000168     -0.005371
      1.42209     -2.43664      3.73406         0.002717      0.001960      0.007082
      1.96706     -2.68554      5.52342         0.001527     -0.000284      0.009758
     -5.02493     -1.76463      9.71816         0.004108      0.001651      0.010143
     -4.20735     -3.37788      7.78744        -0.000817      0.008317      0.002526
     -3.33702     -0.86614      7.87141        -0.008127     -0.000771     -0.000420
     -1.75908      0.13265      9.79278         0.002309      0.000327     -0.003866
     -1.74537      1.34422      2.42847        -0.008983     -0.003502     -0.006502
     -1.71683      1.12199      7.34701         0.000745      0.003795     -0.001356
     -1.04495      1.90093      4.89629         0.000487     -0.003595      0.029795
     -0.78873      3.52275      6.97026        -0.001030     -0.030198      0.003874
     -0.73940     -1.33966      7.78830        -0.003077      0.006314     -0.001438
     -0.52710     -1.04522     11.89948        -0.007198      0.008830      0.001918
     -4.46795      1.93494      9.64335        -0.039638     -0.039793      0.001223
      0.72636     -3.49380      7.69279         0.002212     -0.008063     -0.003191
      0.84445      5.57115      6.66143         0.015438      0.011800      0.001267
      0.77229      1.10451      3.07829         0.046821     -0.034880      0.000626
      0.88509     -1.86605      9.83367        -0.005669      0.001662     -0.061929
      0.87888      1.42848      6.69095         0.014331     -0.009581      0.003194
      1.47910     -4.92152      9.80541        -0.003658     -0.000271      0.011603
      1.92651     -1.14759      7.53052         0.007564      0.004467     -0.005128
      1.94875     -0.51512      4.85084         0.001721      0.006393     -0.019697
     -2.08960      1.05633     12.22748         0.006519     -0.010899     -0.013983
     -5.85425     -1.32515      7.24284         0.004733      0.007171      0.001709
     -1.75176      5.95748      7.16777        -0.005858      0.000495     -0.000054
      3.38509      1.20222      3.38286        -0.022920     -0.017356     -0.003723
      3.69414      0.89951      6.61199        -0.065069     -0.047887      0.004269
      4.54420      3.39251      6.99092         0.002721     -0.006291     -0.005386
     -4.60428     -1.83897      8.14836         0.009918     -0.014495      0.010841
     -1.87280     -0.25019      8.20222        -0.000267     -0.007226      0.008660
     -1.86828     -0.30541     11.36381        -0.009662     -0.006161      0.003384
     -0.66484      5.03195      6.38759         0.003401      0.002745     -0.038507
     -0.60736      1.96316      6.47401        -0.012505      0.019390     -0.019077
     -0.56893      1.96939      3.34364        -0.017126      0.022143     -0.014531
      0.73181     -1.93605      8.22401        -0.000552      0.000225      0.051744
      0.75745     -1.94076     11.43922        -0.004112     -0.028176      0.010115
      0.88246     -4.99754      8.30525         0.005200      0.017256      0.006975
      2.09023      0.23514      3.39615        -0.018280      0.026988      0.024360
      4.92744      1.87781      6.46628         0.057535      0.057821     -0.003923
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26486646 eV

  ML energy  without entropy=     -319.26486646  ML energy(sigma->0) =     -319.26486646

      MLFF:  cpu time      0.0110: real time      0.0123
     LOOP+:  cpu time      0.0110: real time      0.0123

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.08166378


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      437  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.43193   -14.17310   -13.44906     1.09592    -1.03509    -0.30828
  in kB     -28.73872   -28.22331   -26.78149     2.18234    -2.06120    -0.61390
  external pressure =      -27.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.55 kB
  Total+kin. 34393.147  371859.284  446313.219  -44942.298  382385.978  -57654.197
  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)
 -----------------------------------------------------------------------------------
      2.12359      0.22898      6.50529         0.001406      0.003257      0.001997
      0.32878     -4.16059      4.76349        -0.016352     -0.013080      0.005248
      1.22003     -2.36662      4.80074        -0.000457      0.007235     -0.000297
      0.26547     -1.99104      5.17248        -0.001961      0.001832     -0.003740
      1.42166     -2.43664      3.73360         0.003386      0.002594      0.002738
      1.96798     -2.68626      5.52237        -0.002539      0.002635      0.006711
     -5.02480     -1.76455      9.71792         0.000551      0.000145      0.007951
     -4.20769     -3.37765      7.78748         0.001745      0.000333     -0.002020
     -3.33730     -0.86608      7.87147         0.000901      0.001955     -0.001083
     -1.75928      0.13294      9.79288         0.002347     -0.004094     -0.000039
     -1.74567      1.34397      2.42886        -0.001953     -0.001072     -0.002131
     -1.71685      1.12224      7.34745         0.002997     -0.000417     -0.003128
     -1.04508      1.90120      4.89661         0.001330     -0.001920      0.009198
     -0.78906      3.52274      6.97067         0.000701     -0.008190     -0.004245
     -0.73943     -1.33972      7.78847        -0.002370      0.004136      0.001690
     -0.52698     -1.04547     11.89948        -0.005286      0.005401     -0.001739
     -4.46861      1.93455      9.64278         0.013579      0.011777      0.002777
      0.72651     -3.49390      7.69285         0.002761     -0.002620      0.004067
      0.84459      5.57111      6.66168         0.003712      0.003644     -0.002867
      0.77252      1.10457      3.07853         0.012789     -0.011577     -0.000797
      0.88542     -1.86565      9.83325        -0.003747     -0.000934     -0.019053
      0.87906      1.42864      6.69103         0.001502     -0.004167      0.000002
      1.47932     -4.92204      9.80602        -0.002555      0.003667     -0.002167
      1.92630     -1.14769      7.53001         0.003795      0.001302     -0.000560
      1.94873     -0.51511      4.85042        -0.000596      0.000236     -0.002669
     -2.08952      1.05606     12.22758         0.000469     -0.003195     -0.004109
     -5.85423     -1.32484      7.24294         0.001509      0.001187     -0.000965
     -1.75196      5.95788      7.16749         0.000553      0.000652     -0.000200
      3.38484      1.20222      3.38306        -0.004614     -0.005939     -0.001381
      3.69356      0.89934      6.61214        -0.017169     -0.013977      0.002131
      4.54458      3.39255      6.99061        -0.000354     -0.002413      0.001137
     -4.60421     -1.83898      8.14835         0.003293     -0.002921      0.004135
     -1.87292     -0.25035      8.20242         0.002336      0.002276      0.003107
     -1.86829     -0.30565     11.36393        -0.005545      0.000271      0.001204
     -0.66495      5.03216      6.38693         0.000980      0.000187     -0.003263
     -0.60746      1.96357      6.47399        -0.003444      0.003990     -0.004450
     -0.56921      1.96982      3.34351        -0.003868      0.002884     -0.000202
      0.73196     -1.93595      8.22468        -0.001969     -0.000749      0.008385
      0.75766     -1.94103     11.43919        -0.003375     -0.005051      0.003028
      0.88257     -4.99743      8.30570         0.001313      0.003437     -0.001904
      2.08990      0.23558      3.39656        -0.002275      0.006195      0.002417
      4.92780      1.87833      6.46662         0.016474      0.011091     -0.004914
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26502767 eV

  ML energy  without entropy=     -319.26502767  ML energy(sigma->0) =     -319.26502767

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.02224168


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      438  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.45913   -14.19940   -13.46634     1.06269    -1.05275    -0.31349
  in kB     -28.79288   -28.27567   -26.81592     2.11616    -2.09637    -0.62425
  external pressure =      -27.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.50 kB
  Total+kin. 34393.092  371859.232  446313.184  -44942.364  382385.943  -57654.208
  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)
 -----------------------------------------------------------------------------------
      2.12359      0.22895      6.50466         0.001434      0.002608     -0.006039
      0.32947     -4.15749      4.76400        -0.003778      0.031458      0.011295
      1.21683     -2.37459      4.80044        -0.043184     -0.091582     -0.001379
      0.26544     -1.99107      5.17240        -0.002739      0.003561     -0.003654
      1.42165     -2.43680      3.73331         0.002275     -0.000587      0.000432
      1.96781     -2.68672      5.52238        -0.004965     -0.001851      0.007265
     -5.02479     -1.76449      9.71795         0.000745      0.000903      0.008245
     -4.20771     -3.37761      7.78747         0.001597      0.000723     -0.002237
     -3.33736     -0.86594      7.87155         0.000317      0.003294     -0.000321
     -1.75935      0.13307      9.79289         0.001795     -0.002978      0.000016
     -1.74565      1.34401      2.42887        -0.001703     -0.000535     -0.002068
     -1.71697      1.12237      7.34755         0.001648      0.000863     -0.001952
     -1.04509      1.90120      4.89660         0.001194     -0.002022      0.009145
     -0.78916      3.52273      6.97068        -0.000292     -0.008290     -0.004201
     -0.73945     -1.33974      7.78847        -0.002625      0.003589      0.001392
     -0.52697     -1.04546     11.89947        -0.005032      0.005503     -0.001731
     -4.46665      1.93622      9.64290         0.036529      0.028379      0.001974
      0.72657     -3.49386      7.69264         0.003392     -0.002185      0.001819
      0.84460      5.57109      6.66167         0.003907      0.003437     -0.003113
      0.77252      1.10473      3.07811         0.012876     -0.009895     -0.005744
      0.88541     -1.86566      9.83326        -0.003903     -0.001050     -0.019005
      0.87904      1.42877      6.69139         0.001186     -0.002704      0.004096
      1.47936     -4.92199      9.80600        -0.002193      0.004239     -0.002418
      1.92630     -1.14768      7.52998         0.003854      0.000861     -0.001496
      1.94937     -0.51265      4.85063         0.008017      0.029637     -0.000375
     -2.08950      1.05615     12.22745         0.000870     -0.002224     -0.005588
     -5.85423     -1.32481      7.24295         0.001622      0.001576     -0.000790
     -1.75203      5.95781      7.16771        -0.000154      0.000268      0.001859
      3.38498      1.20252      3.38237        -0.003130     -0.001995     -0.010242
      3.69365      0.89939      6.61247        -0.016101     -0.013268      0.006211
      4.54462      3.39259      6.99062         0.000087     -0.002041      0.001224
     -4.60422     -1.83899      8.14838         0.003232     -0.003194      0.004451
     -1.87289     -0.25034      8.20242         0.002681      0.002152      0.003035
     -1.86830     -0.30568     11.36396        -0.005480     -0.000185      0.001560
     -0.66503      5.03224      6.38704         0.000048      0.001092     -0.002010
     -0.60736      1.96354      6.47398        -0.002314      0.003772     -0.004570
     -0.56909      1.96977      3.34349        -0.002393      0.002150     -0.000415
      0.73202     -1.93586      8.22469        -0.001203      0.000205      0.008435
      0.75768     -1.94103     11.43920        -0.003158     -0.005119      0.003163
      0.88252     -4.99745      8.30570         0.000782      0.003202     -0.001904
      2.08992      0.23572      3.39719        -0.001852      0.007618      0.010255
      4.92777      1.87830      6.46665         0.016110      0.010619     -0.004621
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26558482 eV

  ML energy  without entropy=     -319.26558482  ML energy(sigma->0) =     -319.26558482

      MLFF:  cpu time      0.0110: real time      0.0116
     LOOP+:  cpu time      0.0110: real time      0.0116

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10126235
    curvature along the dimer direction:  -12.5636
    trial alpha (deg):    2.3510


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      439  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.48671   -14.22358   -13.46837     1.03458    -1.05330    -0.31475
  in kB     -28.84781   -28.32383   -26.81995     2.06018    -2.09747    -0.62677
  external pressure =      -28.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283643.78 kB
  total pressure  = 283615.78 kB
  Total+kin. 31848.840  378093.196  440905.302  -37320.339  384211.777  -49394.308
  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)
 -----------------------------------------------------------------------------------
      2.12359      0.22894      6.50465         0.001343      0.002508     -0.006332
      0.32963     -4.15727      4.76399        -0.039367     -0.002978      0.011098
      1.21673     -2.37453      4.80055        -0.039627     -0.093594     -0.006004
      0.26543     -1.99099      5.17244        -0.005029      0.004281     -0.002607
      1.42161     -2.43685      3.73336         0.001646      0.000181      0.002657
      1.96780     -2.68667      5.52239        -0.005315     -0.001738      0.007764
     -5.02479     -1.76449      9.71795         0.000758      0.000729      0.008197
     -4.20771     -3.37762      7.78746         0.001565      0.000644     -0.002211
     -3.33736     -0.86596      7.87154         0.000468      0.003388     -0.000344
     -1.75934      0.13305      9.79288         0.001897     -0.002923      0.000002
     -1.74565      1.34401      2.42887        -0.001663     -0.000544     -0.002048
     -1.71696      1.12236      7.34755         0.001599      0.001025     -0.001866
     -1.04509      1.90120      4.89660         0.001125     -0.001970      0.009263
     -0.78915      3.52273      6.97068        -0.000513     -0.008357     -0.003913
     -0.73945     -1.33975      7.78846        -0.002670      0.003624      0.001365
     -0.52697     -1.04546     11.89948        -0.005036      0.005531     -0.001712
     -4.46672      1.93604      9.64281         0.071707      0.062685      0.002780
      0.72657     -3.49386      7.69266         0.003453     -0.002198      0.001548
      0.84460      5.57109      6.66167         0.004006      0.003434     -0.003085
      0.77252      1.10472      3.07812         0.012573     -0.009736     -0.005701
      0.88541     -1.86566      9.83325        -0.003910     -0.001004     -0.019032
      0.87904      1.42876      6.69137         0.001017     -0.002629      0.004122
      1.47935     -4.92199      9.80600        -0.002163      0.004204     -0.002479
      1.92630     -1.14770      7.52996         0.003770      0.000853     -0.001313
      1.94939     -0.51271      4.85061         0.008181      0.030703     -0.000193
     -2.08949      1.05614     12.22746         0.000886     -0.002112     -0.005641
     -5.85422     -1.32481      7.24295         0.001594      0.001508     -0.000831
     -1.75202      5.95783      7.16768        -0.000314      0.000063      0.002031
      3.38497      1.20253      3.38236        -0.002735     -0.001872     -0.010118
      3.69365      0.89939      6.61247        -0.016027     -0.013241      0.006221
      4.54462      3.39258      6.99062         0.000105     -0.002037      0.001205
     -4.60422     -1.83899      8.14838         0.003221     -0.003197      0.004462
     -1.87289     -0.25035      8.20242         0.002579      0.002034      0.003026
     -1.86829     -0.30568     11.36396        -0.005547     -0.000370      0.001532
     -0.66503      5.03224      6.38703         0.000162      0.001380     -0.002263
     -0.60737      1.96355      6.47398        -0.001904      0.003362     -0.004946
     -0.56909      1.96976      3.34349        -0.002182      0.002068     -0.000484
      0.73202     -1.93587      8.22469        -0.001035      0.000390      0.008557
      0.75768     -1.94103     11.43920        -0.003111     -0.005135      0.003177
      0.88252     -4.99745      8.30570         0.000425      0.002937     -0.001811
      2.08993      0.23570      3.39719        -0.001975      0.007466      0.010469
      4.92777      1.87830      6.46664         0.016041      0.010637     -0.004544
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26556923 eV

  ML energy  without entropy=     -319.26556923  ML energy(sigma->0) =     -319.26556923

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10181416
    alpha smaller than MINROT, no rotation 


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      440  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.26643   -14.04060   -13.48804     1.20207    -1.01880    -0.31627
  in kB     -28.40915   -27.95945   -26.85911     2.39371    -2.02876    -0.62979
  external pressure =      -27.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.72 kB
  Total+kin. 34393.476  371859.548  446313.141  -44942.087  382386.010  -57654.213
  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)
 -----------------------------------------------------------------------------------
      2.12350      0.22888      6.50556         0.010707      0.007863      0.001761
      0.32812     -4.16031      4.76436         0.127024      0.126168      0.008568
      1.21958     -2.36631      4.80129        -0.006703      0.011062     -0.004580
      0.26465     -1.99006      5.17184         0.001605     -0.000227     -0.005600
      1.42230     -2.43658      3.73426         0.002235      0.000760      0.006918
      1.96671     -2.68526      5.52391         0.000139     -0.000613      0.008129
     -5.02496     -1.76465      9.71842         0.004886      0.001425     -0.001082
     -4.20720     -3.37795      7.78738        -0.002073      0.007442      0.004804
     -3.33691     -0.86611      7.87137        -0.013112     -0.003250      0.001190
     -1.75896      0.13247      9.79275         0.001596      0.003036     -0.003337
     -1.74532      1.34427      2.42830        -0.005211     -0.004203     -0.004293
     -1.71676      1.12190      7.34680        -0.001863      0.003958      0.000896
     -1.04488      1.90080      4.89640        -0.000633     -0.003900      0.018122
     -0.78861      3.52256      6.97003        -0.001114     -0.024837      0.006608
     -0.73944     -1.33955      7.78828         0.000341      0.003197     -0.002991
     -0.52726     -1.04502     11.89943         0.000286      0.003703      0.002433
     -4.46737      1.93539      9.64360        -0.129079     -0.126761     -0.000967
      0.72637     -3.49383      7.69286         0.000786     -0.006022     -0.007078
      0.84450      5.57125      6.66128         0.011678      0.008805      0.002987
      0.77252      1.10423      3.07818         0.029274     -0.023510      0.000259
      0.88490     -1.86620      9.83336        -0.005954      0.001254     -0.039256
      0.87885      1.42834      6.69094         0.010553     -0.006741      0.003224
      1.47898     -4.92127      9.80517        -0.001547     -0.001421      0.015865
      1.92666     -1.14753      7.53066         0.002345      0.000078     -0.003061
      1.94876     -0.51503      4.85092         0.001542      0.006146     -0.022641
     -2.08961      1.05634     12.22734         0.005355     -0.007444     -0.012054
     -5.85422     -1.32522      7.24279         0.004264      0.005518      0.002554
     -1.75169      5.95737      7.16787        -0.005892     -0.000491      0.000138
      3.38507      1.20209      3.38275        -0.015962     -0.013090     -0.004191
      3.69393      0.89924      6.61201        -0.038574     -0.030150      0.001885
      4.54407      3.39245      6.99105         0.003877     -0.005226     -0.007176
     -4.60422     -1.83903      8.14846         0.010710     -0.011345      0.012462
     -1.87271     -0.25009      8.20223        -0.002419     -0.008637      0.007287
     -1.86840     -0.30533     11.36380        -0.007025     -0.006620     -0.000279
     -0.66479      5.03189      6.38773         0.004164      0.002436     -0.037609
     -0.60741      1.96312      6.47391        -0.005471      0.015112     -0.014424
     -0.56893      1.96932      3.34367        -0.009218      0.018624     -0.015230
      0.73172     -1.93609      8.22400         0.003150      0.005425      0.042750
      0.75730     -1.94079     11.43930        -0.004136     -0.025410      0.001123
      0.88246     -4.99750      8.30506         0.001280      0.013660      0.006402
      2.09028      0.23515      3.39610        -0.015332      0.019002      0.030435
      4.92771      1.87791      6.46607         0.033521      0.045221     -0.000949
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26482373 eV

  ML energy  without entropy=     -319.26482373  ML energy(sigma->0) =     -319.26482373

      MLFF:  cpu time      0.0099: real time      0.0163
     LOOP+:  cpu time      0.0099: real time      0.0163

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.18091644


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      441  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.40802   -14.15402   -13.45468     1.11122    -1.03274    -0.30944
  in kB     -28.69110   -28.18531   -26.79269     2.21281    -2.05652    -0.61619
  external pressure =      -27.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.57 kB
  Total+kin. 34393.194  371859.322  446313.207  -44942.268  382385.982  -57654.200
  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)
 -----------------------------------------------------------------------------------
      2.12358      0.22896      6.50533         0.002752      0.003923      0.001963
      0.32868     -4.16055      4.76362         0.004307      0.006960      0.005723
      1.21997     -2.36657      4.80082        -0.001361      0.007786     -0.000917
      0.26535     -1.99089      5.17239        -0.001450      0.001535     -0.004008
      1.42175     -2.43663      3.73370         0.003221      0.002329      0.003338
      1.96779     -2.68611      5.52259        -0.002148      0.002165      0.006919
     -5.02482     -1.76456      9.71800         0.001179      0.000330      0.006645
     -4.20762     -3.37769      7.78746         0.001192      0.001362     -0.001033
     -3.33725     -0.86609      7.87146        -0.001126      0.001202     -0.000754
     -1.75923      0.13288      9.79286         0.002238     -0.003063     -0.000515
     -1.74562      1.34401      2.42878        -0.002424     -0.001525     -0.002443
     -1.71684      1.12219      7.34736         0.002296      0.000216     -0.002547
     -1.04505      1.90114      4.89658         0.001046     -0.002206      0.010487
     -0.78900      3.52271      6.97058         0.000439     -0.010593     -0.002676
     -0.73943     -1.33969      7.78844        -0.001978      0.004001      0.001014
     -0.52702     -1.04540     11.89947        -0.004481      0.005156     -0.001136
     -4.46843      1.93467      9.64290        -0.006977     -0.008157      0.002239
      0.72649     -3.49389      7.69286         0.002475     -0.003111      0.002456
      0.84457      5.57113      6.66162         0.004864      0.004389     -0.002020
      0.77252      1.10452      3.07848         0.015172     -0.013302     -0.000643
      0.88535     -1.86573      9.83327        -0.004067     -0.000618     -0.021980
      0.87903      1.42860      6.69102         0.002809     -0.004539      0.000468
      1.47927     -4.92193      9.80590        -0.002409      0.002932      0.000439
      1.92635     -1.14766      7.53011         0.003588      0.001126     -0.000922
      1.94873     -0.51510      4.85049        -0.000287      0.001093     -0.005558
     -2.08954      1.05610     12.22755         0.001174     -0.003809     -0.005256
     -5.85423     -1.32489      7.24292         0.001907      0.001813     -0.000456
     -1.75192      5.95780      7.16754        -0.000377      0.000488     -0.000150
      3.38487      1.20220      3.38301        -0.006254     -0.006972     -0.001787
      3.69361      0.89932      6.61212        -0.020262     -0.016313      0.002094
      4.54451      3.39254      6.99067         0.000258     -0.002823     -0.000066
     -4.60422     -1.83898      8.14837         0.004366     -0.004140      0.005340
     -1.87289     -0.25031      8.20239         0.001650      0.000698      0.003710
     -1.86831     -0.30560     11.36391        -0.005758     -0.000725      0.000990
     -0.66493      5.03213      6.38705         0.001438      0.000510     -0.008229
     -0.60745      1.96351      6.47398        -0.003736      0.005596     -0.005891
     -0.56916      1.96975      3.34353        -0.004641      0.005160     -0.002373
      0.73192     -1.93597      8.22458        -0.001229      0.000142      0.013361
      0.75761     -1.94099     11.43920        -0.003485     -0.007997      0.002753
      0.88255     -4.99744      8.30561         0.001309      0.004914     -0.000704
      2.08995      0.23552      3.39649        -0.004163      0.008042      0.006468
      4.92779      1.87827      6.46654         0.018933      0.016026     -0.004340
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26503299 eV

  ML energy  without entropy=     -319.26503299  ML energy(sigma->0) =     -319.26503299

      MLFF:  cpu time      0.0099: real time      0.0150
     LOOP+:  cpu time      0.0099: real time      0.0150

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.02609685


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      442  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.43526   -14.18031   -13.47201     1.07801    -1.05037    -0.31462
  in kB     -28.74535   -28.23765   -26.82721     2.14667    -2.09163    -0.62652
  external pressure =      -27.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.53 kB
  Total+kin. 34393.140  371859.270  446313.173  -44942.334  382385.947  -57654.210
  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)
 -----------------------------------------------------------------------------------
      2.12357      0.22893      6.50470         0.002777      0.003275     -0.006068
      0.32938     -4.15745      4.76413         0.016845      0.051530      0.011779
      1.21676     -2.37454      4.80052        -0.044098     -0.091023     -0.001985
      0.26533     -1.99093      5.17231        -0.002217      0.003253     -0.003928
      1.42174     -2.43679      3.73341         0.002108     -0.000855      0.001037
      1.96762     -2.68657      5.52260        -0.004577     -0.002309      0.007467
     -5.02481     -1.76451      9.71803         0.001373      0.001088      0.006938
     -4.20764     -3.37766      7.78745         0.001045      0.001752     -0.001250
     -3.33731     -0.86595      7.87153        -0.001710      0.002541      0.000008
     -1.75931      0.13300      9.79287         0.001686     -0.001946     -0.000461
     -1.74560      1.34406      2.42879        -0.002174     -0.000988     -0.002381
     -1.71695      1.12232      7.34746         0.000948      0.001496     -0.001371
     -1.04506      1.90114      4.89657         0.000911     -0.002308      0.010433
     -0.78909      3.52270      6.97059        -0.000553     -0.010692     -0.002634
     -0.73946     -1.33972      7.78844        -0.002234      0.003454      0.000716
     -0.52701     -1.04539     11.89947        -0.004227      0.005258     -0.001128
     -4.46647      1.93634      9.64301         0.016007      0.008413      0.001426
      0.72655     -3.49385      7.69264         0.003106     -0.002676      0.000208
      0.84459      5.57111      6.66161         0.005059      0.004182     -0.002267
      0.77252      1.10468      3.07806         0.015259     -0.011620     -0.005590
      0.88533     -1.86574      9.83327        -0.004223     -0.000734     -0.021932
      0.87901      1.42873      6.69137         0.002493     -0.003075      0.004563
      1.47931     -4.92188      9.80588        -0.002047      0.003504      0.000187
      1.92635     -1.14766      7.53007         0.003647      0.000685     -0.001860
      1.94938     -0.51264      4.85070         0.008330      0.030498     -0.003293
     -2.08951      1.05619     12.22742         0.001574     -0.002837     -0.006735
     -5.85422     -1.32486      7.24293         0.002021      0.002203     -0.000281
     -1.75200      5.95774      7.16777        -0.001085      0.000110      0.001915
      3.38502      1.20250      3.38232        -0.004773     -0.003030     -0.010648
      3.69371      0.89938      6.61245        -0.019192     -0.015604      0.006175
      4.54454      3.39257      6.99068         0.000700     -0.002448      0.000022
     -4.60422     -1.83900      8.14840         0.004305     -0.004413      0.005656
     -1.87286     -0.25031      8.20239         0.001995      0.000573      0.003637
     -1.86831     -0.30563     11.36394        -0.005693     -0.001183      0.001347
     -0.66501      5.03220      6.38715         0.000506      0.001414     -0.006975
     -0.60735      1.96348      6.47396        -0.002607      0.005374     -0.006012
     -0.56905      1.96969      3.34351        -0.003167      0.004427     -0.002585
      0.73199     -1.93589      8.22459        -0.000463      0.001096      0.013410
      0.75763     -1.94100     11.43921        -0.003269     -0.008065      0.002888
      0.88250     -4.99746      8.30561         0.000782      0.004680     -0.000703
      2.08998      0.23566      3.39712        -0.003739      0.009449      0.014321
      4.92776      1.87824      6.46657         0.018570      0.015554     -0.004047
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26559563 eV

  ML energy  without entropy=     -319.26559563  ML energy(sigma->0) =     -319.26559563

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10116187
    curvature along the dimer direction:  -12.5642
    trial alpha (deg):    2.3555


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      443  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.46284   -14.20447   -13.47398     1.04988    -1.05096    -0.31590
  in kB     -28.80027   -28.28577   -26.83112     2.09066    -2.09281    -0.62906
  external pressure =      -27.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283654.46 kB
  total pressure  = 283626.49 kB
  Total+kin. 31901.094  378140.577  440837.797  -37300.593  384190.899  -49342.953
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12358      0.22892      6.50469         0.002691      0.003175     -0.006373
      0.32953     -4.15723      4.76411        -0.018764      0.017061      0.011582
      1.21667     -2.37448      4.80063        -0.040514     -0.093053     -0.006656
      0.26531     -1.99084      5.17235        -0.004541      0.003994     -0.002865
      1.42170     -2.43684      3.73346         0.001474     -0.000085      0.003274
      1.96761     -2.68652      5.52262        -0.004919     -0.002200      0.007978
     -5.02481     -1.76450      9.71802         0.001385      0.000915      0.006894
     -4.20764     -3.37766      7.78745         0.001012      0.001672     -0.001225
     -3.33730     -0.86596      7.87152        -0.001558      0.002636     -0.000015
     -1.75929      0.13298      9.79287         0.001788     -0.001892     -0.000476
     -1.74560      1.34406      2.42879        -0.002135     -0.000997     -0.002361
     -1.71695      1.12231      7.34745         0.000897      0.001657     -0.001284
     -1.04506      1.90114      4.89657         0.000841     -0.002257      0.010555
     -0.78908      3.52270      6.97058        -0.000774     -0.010766     -0.002345
     -0.73945     -1.33973      7.78843        -0.002277      0.003488      0.000688
     -0.52701     -1.04539     11.89947        -0.004230      0.005285     -0.001108
     -4.46654      1.93616      9.64292         0.051209      0.042749      0.002232
      0.72655     -3.49385      7.69266         0.003168     -0.002688     -0.000063
      0.84459      5.57111      6.66161         0.005159      0.004179     -0.002238
      0.77252      1.10467      3.07807         0.014961     -0.011466     -0.005543
      0.88533     -1.86574      9.83327        -0.004229     -0.000688     -0.021960
      0.87901      1.42872      6.69136         0.002327     -0.003003      0.004588
      1.47930     -4.92188      9.80588        -0.002016      0.003470      0.000129
      1.92636     -1.14768      7.53005         0.003563      0.000678     -0.001678
      1.94940     -0.51270      4.85069         0.008491      0.031549     -0.003045
     -2.08951      1.05618     12.22742         0.001592     -0.002727     -0.006789
     -5.85422     -1.32486      7.24293         0.001992      0.002135     -0.000323
     -1.75198      5.95776      7.16774        -0.001239     -0.000110      0.002073
      3.38500      1.20251      3.38232        -0.004370     -0.002904     -0.010523
      3.69370      0.89938      6.61245        -0.019122     -0.015580      0.006185
      4.54454      3.39257      6.99068         0.000717     -0.002448      0.000003
     -4.60422     -1.83900      8.14839         0.004295     -0.004417      0.005667
     -1.87286     -0.25031      8.20239         0.001890      0.000456      0.003631
     -1.86831     -0.30564     11.36394        -0.005760     -0.001366      0.001318
     -0.66500      5.03220      6.38715         0.000615      0.001710     -0.007227
     -0.60736      1.96349      6.47397        -0.002200      0.004974     -0.006389
     -0.56905      1.96969      3.34352        -0.002948      0.004343     -0.002657
      0.73199     -1.93589      8.22459        -0.000297      0.001280      0.013533
      0.75763     -1.94100     11.43921        -0.003221     -0.008079      0.002901
      0.88251     -4.99746      8.30561         0.000411      0.004408     -0.000611
      2.08998      0.23564      3.39712        -0.003866      0.009338      0.014492
      4.92776      1.87823      6.46656         0.018503      0.015575     -0.003970
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26559248 eV

  ML energy  without entropy=     -319.26559248  ML energy(sigma->0) =     -319.26559248

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10170839
    alpha smaller than MINROT, no rotation 


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      444  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.29402   -14.03875   -13.47059     1.18052    -1.01485    -0.29455
  in kB     -28.46409   -27.95577   -26.82436     2.35081    -2.02090    -0.58654
  external pressure =      -27.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.72 kB
  Total+kin. 34393.421  371859.552  446313.176  -44942.130  382386.018  -57654.170
  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)
 -----------------------------------------------------------------------------------
      2.12353      0.22892      6.50561         0.005751      0.003777      0.000576
      0.32811     -4.16012      4.76456         0.123424      0.123097      0.008195
      1.21945     -2.36630      4.80135        -0.004250      0.009490     -0.001759
      0.26453     -1.98991      5.17170         0.000780      0.000173     -0.005394
      1.42243     -2.43654      3.73439         0.002158      0.000324      0.005844
      1.96651     -2.68511      5.52420        -0.001662      0.000090      0.006252
     -5.02497     -1.76466      9.71858         0.004847      0.000819     -0.009765
     -4.20712     -3.37797      7.78735        -0.002525      0.005445      0.005785
     -3.33687     -0.86610      7.87135        -0.014954     -0.004557      0.002303
     -1.75889      0.13236      9.79273         0.001282      0.004379     -0.002290
     -1.74531      1.34429      2.42819        -0.001421     -0.004243     -0.002028
     -1.71672      1.12186      7.34669        -0.003471      0.003321      0.002495
     -1.04484      1.90071      4.89653        -0.001327     -0.003806      0.005480
     -0.78855      3.52239      6.96991        -0.001081     -0.016376      0.007473
     -0.73947     -1.33947      7.78827         0.002965      0.000479     -0.003650
     -0.52736     -1.04488     11.89941         0.006253     -0.000815      0.002078
     -4.46727      1.93541      9.64374        -0.125095     -0.122935     -0.000833
      0.72639     -3.49387      7.69289        -0.000061     -0.003068     -0.008956
      0.84456      5.57133      6.66120         0.006873      0.005017      0.003602
      0.77274      1.10400      3.07812         0.009936     -0.010718     -0.000206
      0.88478     -1.86628      9.83306        -0.005853      0.000534     -0.014879
      0.87887      1.42824      6.69094         0.005556     -0.003629      0.002792
      1.47890     -4.92113      9.80506         0.000252     -0.001642      0.016561
      1.92676     -1.14750      7.53073        -0.002202     -0.003783     -0.000878
      1.94877     -0.51496      4.85091         0.001180      0.005474     -0.021189
     -2.08961      1.05633     12.22724         0.003461     -0.003431     -0.008887
     -5.85419     -1.32524      7.24276         0.003141      0.002863      0.002641
     -1.75167      5.95731      7.16792        -0.004671     -0.001422      0.000264
      3.38501      1.20198      3.38267        -0.007442     -0.007800     -0.004061
      3.69369      0.89899      6.61202        -0.010268     -0.010853     -0.000265
      4.54401      3.39239      6.99110         0.004179     -0.003624     -0.007416
     -4.60416     -1.83910      8.14855         0.009723     -0.006813      0.011912
     -1.87266     -0.25005      8.20226        -0.003826     -0.008077      0.005015
     -1.86850     -0.30530     11.36380        -0.004156     -0.005929     -0.003227
     -0.66475      5.03187      6.38772         0.003964      0.001832     -0.030639
     -0.60745      1.96314      6.47382         0.001505      0.008889     -0.008589
     -0.56895      1.96932      3.34366        -0.000973      0.012520     -0.013161
      0.73168     -1.93611      8.22410         0.005669      0.009029      0.028474
      0.75721     -1.94088     11.43935        -0.003526     -0.018986     -0.006277
      0.88246     -4.99744      8.30497        -0.002416      0.008306      0.004563
      2.09027      0.23522      3.39614        -0.010262      0.009362      0.030629
      4.92797      1.87808      6.46594         0.008542      0.027289      0.001418
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26489660 eV

  ML energy  without entropy=     -319.26489660  ML energy(sigma->0) =     -319.26489660

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.17539260


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      445  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.39059   -14.13645   -13.45710     1.12179    -1.03001    -0.30716
  in kB     -28.65638   -28.15032   -26.79750     2.23385    -2.05108    -0.61166
  external pressure =      -27.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.60 kB
  Total+kin. 34393.229  371859.357  446313.203  -44942.247  382385.988  -57654.195
  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)
 -----------------------------------------------------------------------------------
      2.12357      0.22896      6.50537         0.003210      0.003901      0.001751
      0.32860     -4.16049      4.76376         0.022475      0.024650      0.006096
      1.21989     -2.36653      4.80090        -0.001802      0.008045     -0.001047
      0.26522     -1.99074      5.17228        -0.001114      0.001327     -0.004219
      1.42186     -2.43662      3.73380         0.003059      0.002023      0.003718
      1.96760     -2.68596      5.52284        -0.002069      0.001847      0.006821
     -5.02484     -1.76458      9.71809         0.001741      0.000405      0.004135
     -4.20755     -3.37774      7.78744         0.000624      0.001986      0.000009
     -3.33719     -0.86609      7.87144        -0.003241      0.000321     -0.000286
     -1.75918      0.13280      9.79284         0.002091     -0.001924     -0.000787
     -1.74557      1.34406      2.42869        -0.002271     -0.001941     -0.002380
     -1.71682      1.12214      7.34725         0.001415      0.000691     -0.001777
     -1.04502      1.90108      4.89657         0.000684     -0.002451      0.009722
     -0.78893      3.52266      6.97048         0.000207     -0.011477     -0.001125
     -0.73944     -1.33966      7.78842        -0.001223      0.003463      0.000301
     -0.52707     -1.04532     11.89946        -0.002841      0.004244     -0.000645
     -4.46826      1.93478      9.64303        -0.024992     -0.025637      0.001773
      0.72648     -3.49388      7.69286         0.002088     -0.003104      0.000712
      0.84457      5.57116      6.66156         0.005172      0.004485     -0.001160
      0.77255      1.10444      3.07843         0.014372     -0.012907     -0.000577
      0.88526     -1.86581      9.83323        -0.004341     -0.000443     -0.020895
      0.87901      1.42854      6.69101         0.003229     -0.004399      0.000823
      1.47922     -4.92180      9.80577        -0.002002      0.002233      0.002902
      1.92641     -1.14764      7.53020         0.002704      0.000377     -0.000916
      1.94874     -0.51508      4.85056        -0.000063      0.001765     -0.007949
     -2.08955      1.05613     12.22750         0.001523     -0.003752     -0.005810
     -5.85423     -1.32495      7.24289         0.002096      0.001974      0.000017
     -1.75188      5.95773      7.16760        -0.001033      0.000197     -0.000087
      3.38490      1.20217      3.38296        -0.006435     -0.007099     -0.002135
      3.69363      0.89927      6.61211        -0.018733     -0.015478      0.001734
      4.54443      3.39252      6.99074         0.000858     -0.002946     -0.001189
     -4.60421     -1.83900      8.14839         0.005185     -0.004549      0.006346
     -1.87285     -0.25027      8.20237         0.000813     -0.000644      0.003909
     -1.86834     -0.30556     11.36389        -0.005512     -0.001521      0.000346
     -0.66490      5.03209      6.38715         0.001823      0.000712     -0.011656
     -0.60745      1.96345      6.47396        -0.002936      0.006099     -0.006303
     -0.56913      1.96968      3.34355        -0.004079      0.006286     -0.004021
      0.73189     -1.93599      8.22451        -0.000175      0.001499      0.015672
      0.75755     -1.94098     11.43923        -0.003492     -0.009678      0.001371
      0.88254     -4.99744      8.30551         0.000740      0.005433      0.000102
      2.09000      0.23547      3.39644        -0.005095      0.008240      0.010163
      4.92781      1.87824      6.46645         0.017344      0.017749     -0.003460
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26503675 eV

  ML energy  without entropy=     -319.26503675  ML energy(sigma->0) =     -319.26503675

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.03584675


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      446  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.41789   -14.16274   -13.47447     1.08859    -1.04761    -0.31233
  in kB     -28.71076   -28.20268   -26.83210     2.16774    -2.08614    -0.62195
  external pressure =      -27.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.55 kB
  Total+kin. 34393.175  371859.305  446313.168  -44942.313  382385.953  -57654.205
  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)
 -----------------------------------------------------------------------------------
      2.12357      0.22893      6.50474         0.003235      0.003255     -0.006275
      0.32929     -4.15738      4.76427         0.034979      0.069249      0.012157
      1.21668     -2.37450      4.80060        -0.044554     -0.090763     -0.002101
      0.26520     -1.99078      5.17220        -0.001866      0.003035     -0.004145
      1.42184     -2.43678      3.73351         0.001944     -0.001164      0.001423
      1.96743     -2.68642      5.52285        -0.004505     -0.002618      0.007361
     -5.02483     -1.76452      9.71812         0.001935      0.001163      0.004427
     -4.20757     -3.37770      7.78744         0.000477      0.002377     -0.000208
     -3.33725     -0.86595      7.87151        -0.003825      0.001659      0.000475
     -1.75925      0.13292      9.79285         0.001540     -0.000809     -0.000732
     -1.74555      1.34410      2.42870        -0.002021     -0.001404     -0.002318
     -1.71694      1.12227      7.34736         0.000068      0.001972     -0.000601
     -1.04503      1.90107      4.89656         0.000548     -0.002553      0.009668
     -0.78902      3.52265      6.97049        -0.000785     -0.011574     -0.001083
     -0.73946     -1.33968      7.78842        -0.001479      0.002916      0.000003
     -0.52706     -1.04531     11.89946        -0.002587      0.004345     -0.000637
     -4.46630      1.93646      9.64314        -0.001973     -0.009090      0.000952
      0.72653     -3.49384      7.69264         0.002719     -0.002669     -0.001536
      0.84458      5.57114      6.66155         0.005366      0.004279     -0.001407
      0.77255      1.10460      3.07800         0.014459     -0.011226     -0.005523
      0.88525     -1.86583      9.83324        -0.004496     -0.000559     -0.020847
      0.87898      1.42867      6.69136         0.002912     -0.002935      0.004919
      1.47925     -4.92176      9.80575        -0.001640      0.002805      0.002649
      1.92642     -1.14764      7.53017         0.002764     -0.000065     -0.001854
      1.94938     -0.51262      4.85077         0.008558      0.031174     -0.005708
     -2.08952      1.05622     12.22737         0.001923     -0.002779     -0.007289
     -5.85422     -1.32492      7.24291         0.002210      0.002363      0.000193
     -1.75196      5.95767      7.16782        -0.001741     -0.000177      0.001982
      3.38504      1.20247      3.38227        -0.004959     -0.003159     -0.010996
      3.69372      0.89933      6.61244        -0.017660     -0.014768      0.005815
      4.54447      3.39255      6.99075         0.001299     -0.002571     -0.001101
     -4.60421     -1.83902      8.14842         0.005124     -0.004822      0.006663
     -1.87283     -0.25027      8.20237         0.001159     -0.000769      0.003835
     -1.86834     -0.30559     11.36392        -0.005447     -0.001979      0.000704
     -0.66498      5.03216      6.38726         0.000892      0.001615     -0.010401
     -0.60735      1.96342      6.47394        -0.001805      0.005873     -0.006425
     -0.56901      1.96963      3.34353        -0.002606      0.005552     -0.004233
      0.73195     -1.93591      8.22452         0.000591      0.002453      0.015721
      0.75756     -1.94098     11.43924        -0.003275     -0.009746      0.001506
      0.88249     -4.99745      8.30551         0.000215      0.005199      0.000102
      2.09002      0.23561      3.39707        -0.004672      0.009639      0.018029
      4.92778      1.87821      6.46648         0.016980      0.017276     -0.003166
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26560713 eV

  ML energy  without entropy=     -319.26560713  ML energy(sigma->0) =     -319.26560713

      MLFF:  cpu time      0.0099: real time      0.0151
     LOOP+:  cpu time      0.0099: real time      0.0151

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10113088
    curvature along the dimer direction:  -12.5657
    trial alpha (deg):    2.3592


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      447  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.44542   -14.18687   -13.47639     1.06045    -1.04824    -0.31362
  in kB     -28.76559   -28.25073   -26.83592     2.11171    -2.08739    -0.62451
  external pressure =      -27.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283664.64 kB
  total pressure  = 283636.69 kB
  Total+kin. 31947.054  378188.033  440774.972  -37276.197  384177.319  -49288.217
  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)
 -----------------------------------------------------------------------------------
      2.12357      0.22892      6.50474         0.003151      0.003152     -0.006592
      0.32944     -4.15716      4.76426        -0.000624      0.034774      0.011963
      1.21659     -2.37444      4.80071        -0.040940     -0.092811     -0.006820
      0.26518     -1.99069      5.17225        -0.004229      0.003798     -0.003064
      1.42180     -2.43683      3.73357         0.001305     -0.000391      0.003671
      1.96742     -2.68637      5.52286        -0.004837     -0.002513      0.007887
     -5.02483     -1.76452      9.71811         0.001947      0.000990      0.004385
     -4.20756     -3.37770      7.78743         0.000444      0.002297     -0.000182
     -3.33724     -0.86597      7.87151        -0.003673      0.001756      0.000452
     -1.75924      0.13290      9.79285         0.001642     -0.000754     -0.000749
     -1.74555      1.34410      2.42870        -0.001984     -0.001413     -0.002298
     -1.71693      1.12226      7.34735         0.000017      0.002131     -0.000513
     -1.04503      1.90107      4.89656         0.000477     -0.002502      0.009791
     -0.78901      3.52265      6.97048        -0.001005     -0.011656     -0.000794
     -0.73946     -1.33969      7.78840        -0.001520      0.002950     -0.000025
     -0.52706     -1.04531     11.89946        -0.002589      0.004373     -0.000617
     -4.46636      1.93628      9.64305         0.033225      0.025252      0.001757
      0.72653     -3.49385      7.69266         0.002780     -0.002680     -0.001807
      0.84459      5.57114      6.66154         0.005468      0.004275     -0.001378
      0.77256      1.10459      3.07802         0.014160     -0.011072     -0.005474
      0.88525     -1.86582      9.83324        -0.004502     -0.000513     -0.020876
      0.87898      1.42867      6.69135         0.002750     -0.002866      0.004944
      1.47925     -4.92176      9.80575        -0.001609      0.002771      0.002595
      1.92642     -1.14765      7.53015         0.002680     -0.000072     -0.001674
      1.94940     -0.51268      4.85075         0.008717      0.032212     -0.005405
     -2.08952      1.05622     12.22738         0.001942     -0.002670     -0.007345
     -5.85422     -1.32492      7.24291         0.002181      0.002296      0.000150
     -1.75195      5.95768      7.16779        -0.001889     -0.000409      0.002130
      3.38503      1.20247      3.38226        -0.004545     -0.003028     -0.010870
      3.69372      0.89933      6.61243        -0.017601     -0.014750      0.005826
      4.54447      3.39255      6.99075         0.001316     -0.002574     -0.001121
     -4.60421     -1.83902      8.14842         0.005114     -0.004826      0.006673
     -1.87283     -0.25027      8.20237         0.001053     -0.000885      0.003831
     -1.86834     -0.30559     11.36392        -0.005516     -0.002162      0.000675
     -0.66498      5.03216      6.38725         0.000994      0.001918     -0.010651
     -0.60736      1.96343      6.47394        -0.001403      0.005481     -0.006802
     -0.56901      1.96963      3.34354        -0.002381      0.005467     -0.004307
      0.73195     -1.93591      8.22451         0.000755      0.002636      0.015846
      0.75757     -1.94098     11.43924        -0.003227     -0.009759      0.001520
      0.88249     -4.99746      8.30551        -0.000167      0.004921      0.000195
      2.09003      0.23560      3.39707        -0.004798      0.009553      0.018165
      4.92778      1.87821      6.46647         0.016919      0.017303     -0.003091
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26561487 eV

  ML energy  without entropy=     -319.26561487  ML energy(sigma->0) =     -319.26561487

      MLFF:  cpu time      0.0099: real time      0.0151
     LOOP+:  cpu time      0.0099: real time      0.0151

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10166885
    alpha smaller than MINROT, no rotation 


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      448  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.35270   -14.06650   -13.45353     1.13024    -1.01331    -0.27912
  in kB     -28.58093   -28.01102   -26.79040     2.25067    -2.01784    -0.55581
  external pressure =      -27.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.67 kB
  Total+kin. 34393.304  371859.497  446313.210  -44942.230  382386.021  -57654.139
  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)
 -----------------------------------------------------------------------------------
      2.12356      0.22896      6.50566         0.001663      0.000113     -0.000620
      0.32829     -4.15975      4.76476         0.078257      0.079750      0.007001
      1.21932     -2.36627      4.80140        -0.002039      0.006924      0.000746
      0.26440     -1.98976      5.17156        -0.000139      0.000660     -0.005099
      1.42255     -2.43651      3.73452         0.002221      0.000194      0.004723
      1.96631     -2.68496      5.52450        -0.003273      0.001058      0.004550
     -5.02497     -1.76467      9.71871         0.004678      0.000173     -0.016571
     -4.20704     -3.37798      7.78734        -0.002750      0.003695      0.006548
     -3.33686     -0.86609      7.87133        -0.015631     -0.005305      0.003250
     -1.75882      0.13227      9.79270         0.001139      0.005462     -0.001415
     -1.74529      1.34430      2.42808         0.001573     -0.004055     -0.000238
     -1.71669      1.12183      7.34658        -0.004744      0.002658      0.003924
     -1.04480      1.90063      4.89663        -0.001827     -0.003652     -0.005481
     -0.78848      3.52222      6.96981        -0.001104     -0.008232      0.008102
     -0.73949     -1.33940      7.78825         0.005095     -0.001803     -0.004143
     -0.52743     -1.04477     11.89940         0.011009     -0.004591      0.001595
     -4.46736      1.93525      9.64388        -0.079795     -0.078906      0.000322
      0.72640     -3.49390      7.69291        -0.000692      0.000006     -0.010469
      0.84461      5.57141      6.66113         0.002561      0.001514      0.004032
      0.77292      1.10379      3.07806        -0.006525      0.000279     -0.000546
      0.88465     -1.86636      9.83281        -0.005697     -0.000075      0.005875
      0.87888      1.42814      6.69094         0.001449     -0.001007      0.002453
      1.47883     -4.92100      9.80498         0.001705     -0.001783      0.016402
      1.92684     -1.14747      7.53080        -0.005767     -0.006759      0.000719
      1.94879     -0.51490      4.85089         0.000943      0.005063     -0.018526
     -2.08960      1.05632     12.22713         0.001728      0.000152     -0.005992
     -5.85417     -1.32527      7.24274         0.001956      0.000144      0.002593
     -1.75164      5.95724      7.16797        -0.003385     -0.002259      0.000471
      3.38497      1.20187      3.38259        -0.000062     -0.003145     -0.003815
      3.69350      0.89878      6.61203         0.013339      0.005344     -0.002048
      4.54395      3.39234      6.99115         0.004251     -0.002064     -0.007454
     -4.60409     -1.83916      8.14864         0.008088     -0.002808      0.010401
     -1.87261     -0.25002      8.20229        -0.005203     -0.007443      0.002670
     -1.86858     -0.30527     11.36379        -0.001262     -0.005261     -0.005433
     -0.66471      5.03184      6.38768         0.003373      0.001259     -0.023751
     -0.60748      1.96316      6.47373         0.007188      0.003136     -0.003688
     -0.56897      1.96933      3.34363         0.005773      0.006977     -0.011117
      0.73164     -1.93611      8.22421         0.007434      0.011498      0.015751
      0.75711     -1.94097     11.43939        -0.002388     -0.012812     -0.011700
      0.88246     -4.99738      8.30488        -0.005336      0.003422      0.003129
      2.09025      0.23527      3.39621        -0.005749      0.001054      0.029142
      4.92818      1.87825      6.46581        -0.012056      0.011425      0.003706
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26499581 eV

  ML energy  without entropy=     -319.26499581  ML energy(sigma->0) =     -319.26499581

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.11222079


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      449  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.37840   -14.11399   -13.45594     1.12449    -1.02464    -0.29814
  in kB     -28.63211   -28.10560   -26.79520     2.23923    -2.04039    -0.59370
  external pressure =      -27.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.62 kB
  Total+kin. 34393.253  371859.402  446313.205  -44942.241  382385.998  -57654.177
  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)
 -----------------------------------------------------------------------------------
      2.12357      0.22896      6.50547         0.002713      0.002683      0.000988
      0.32850     -4.16025      4.76408         0.040408      0.042343      0.006384
      1.21970     -2.36645      4.80106        -0.001877      0.007685     -0.000473
      0.26496     -1.99043      5.17205        -0.000807      0.001115     -0.004499
      1.42208     -2.43658      3.73403         0.002791      0.001435      0.004035
      1.96718     -2.68564      5.52337        -0.002452      0.001591      0.006097
     -5.02488     -1.76461      9.71829         0.002687      0.000330     -0.002526
     -4.20738     -3.37781      7.78741        -0.000461      0.002536      0.002112
     -3.33708     -0.86609      7.87141        -0.007227     -0.001489      0.000851
     -1.75906      0.13263      9.79280         0.001784      0.000452     -0.000990
     -1.74548      1.34414      2.42849        -0.001036     -0.002621     -0.001692
     -1.71678      1.12204      7.34704        -0.000564      0.001325      0.000056
     -1.04495      1.90093      4.89659        -0.000123     -0.002837      0.004836
     -0.78878      3.52252      6.97026        -0.000215     -0.010435      0.001843
     -0.73945     -1.33958      7.78836         0.000808      0.001770     -0.001128
     -0.52719     -1.04514     11.89944         0.001612      0.001403      0.000074
     -4.46797      1.93493      9.64330        -0.042611     -0.042741      0.001309
      0.72645     -3.49389      7.69288         0.001194     -0.002105     -0.002883
      0.84458      5.57124      6.66142         0.004334      0.003531      0.000510
      0.77267      1.10423      3.07831         0.007651     -0.008666     -0.000566
      0.88506     -1.86599      9.83310        -0.004777     -0.000326     -0.012281
      0.87897      1.42841      6.69099         0.002657     -0.003308      0.001347
      1.47909     -4.92155      9.80552        -0.000810      0.000942      0.007241
      1.92655     -1.14758      7.53040        -0.000019     -0.001918     -0.000390
      1.94875     -0.51502      4.85066         0.000261      0.002827     -0.011350
     -2.08956      1.05619     12.22738         0.001589     -0.002497     -0.005869
     -5.85421     -1.32505      7.24284         0.002052      0.001385      0.000846
     -1.75180      5.95757      7.16772        -0.001789     -0.000593      0.000092
      3.38492      1.20207      3.38284        -0.004387     -0.005828     -0.002675
      3.69359      0.89912      6.61208        -0.008412     -0.008776      0.000518
      4.54428      3.39246      6.99087         0.001948     -0.002662     -0.003203
     -4.60417     -1.83905      8.14847         0.006119     -0.003989      0.007653
     -1.87277     -0.25019      8.20234        -0.001121     -0.002831      0.003510
     -1.86842     -0.30546     11.36386        -0.004145     -0.002724     -0.001510
     -0.66484      5.03201      6.38732         0.002320      0.000888     -0.015546
     -0.60746      1.96336      6.47388         0.000319      0.005146     -0.005464
     -0.56908      1.96957      3.34358        -0.000908      0.006508     -0.006302
      0.73181     -1.93603      8.22441         0.002271      0.004713      0.015696
      0.75741     -1.94097     11.43928        -0.003137     -0.010685     -0.002837
      0.88251     -4.99742      8.30531        -0.001214      0.004788      0.001075
      2.09008      0.23541      3.39637        -0.005306      0.005929      0.016267
      4.92793      1.87824      6.46624         0.007880      0.015708     -0.001155
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26504656 eV

  ML energy  without entropy=     -319.26504656  ML energy(sigma->0) =     -319.26504656

      MLFF:  cpu time      0.0116: real time      0.0119
     LOOP+:  cpu time      0.0116: real time      0.0119

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.06036752


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      450  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.40583   -14.14038   -13.47340     1.09128    -1.04221    -0.30328
  in kB     -28.68674   -28.15815   -26.82996     2.17309    -2.07538    -0.60394
  external pressure =      -27.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.57 kB
  Total+kin. 34393.199  371859.350  446313.170  -44942.307  382385.964  -57654.187
  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)
 -----------------------------------------------------------------------------------
      2.12356      0.22893      6.50484         0.002739      0.002042     -0.007031
      0.32919     -4.15715      4.76459         0.052867      0.086978      0.012442
      1.21650     -2.37442      4.80076        -0.044670     -0.091151     -0.001494
      0.26493     -1.99046      5.17197        -0.001526      0.002806     -0.004440
      1.42206     -2.43675      3.73374         0.001671     -0.001752      0.001760
      1.96701     -2.68610      5.52338        -0.004904     -0.002857      0.006617
     -5.02487     -1.76455      9.71832         0.002881      0.001089     -0.002234
     -4.20740     -3.37778      7.78740        -0.000607      0.002928      0.001895
     -3.33714     -0.86595      7.87148        -0.007810     -0.000152      0.001612
     -1.75914      0.13275      9.79281         0.001235      0.001565     -0.000935
     -1.74546      1.34418      2.42850        -0.000785     -0.002083     -0.001630
     -1.71689      1.12217      7.34714        -0.001908      0.002606      0.001229
     -1.04496      1.90093      4.89658        -0.000259     -0.002939      0.004782
     -0.78888      3.52251      6.97027        -0.001207     -0.010530      0.001883
     -0.73948     -1.33960      7.78836         0.000552      0.001223     -0.001426
     -0.52717     -1.04513     11.89944         0.001866      0.001505      0.000083
     -4.46601      1.93661      9.64342        -0.019536     -0.026188      0.000482
      0.72651     -3.49385      7.69266         0.001826     -0.001671     -0.005128
      0.84460      5.57122      6.66141         0.004528      0.003324      0.000263
      0.77267      1.10439      3.07788         0.007743     -0.006989     -0.005511
      0.88505     -1.86600      9.83310        -0.004933     -0.000443     -0.012234
      0.87894      1.42854      6.69134         0.002339     -0.001844      0.005445
      1.47912     -4.92150      9.80550        -0.000448      0.001514      0.006987
      1.92655     -1.14758      7.53036         0.000041     -0.002361     -0.001332
      1.94940     -0.51256      4.85087         0.008890      0.032240     -0.009147
     -2.08954      1.05628     12.22725         0.001988     -0.001525     -0.007346
     -5.85420     -1.32502      7.24286         0.002165      0.001774      0.001022
     -1.75188      5.95751      7.16794        -0.002497     -0.000961      0.002168
      3.38506      1.20237      3.38215        -0.002917     -0.001895     -0.011537
      3.69368      0.89917      6.61242        -0.007332     -0.008061      0.004601
      4.54431      3.39249      6.99088         0.002389     -0.002285     -0.003114
     -4.60418     -1.83907      8.14850         0.006057     -0.004262      0.007970
     -1.87275     -0.25018      8.20234        -0.000774     -0.002958      0.003436
     -1.86842     -0.30550     11.36389        -0.004080     -0.003182     -0.001152
     -0.66492      5.03209      6.38743         0.001389      0.001790     -0.014291
     -0.60736      1.96333      6.47386         0.001450      0.004913     -0.005586
     -0.56896      1.96952      3.34356         0.000568      0.005771     -0.006516
      0.73187     -1.93595      8.22442         0.003037      0.005667      0.015744
      0.75742     -1.94098     11.43929        -0.002921     -0.010754     -0.002702
      0.88246     -4.99743      8.30531        -0.001736      0.004557      0.001075
      2.09010      0.23555      3.39700        -0.004886      0.007322      0.024151
      4.92790      1.87821      6.46627         0.007512      0.015229     -0.000859
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26563684 eV

  ML energy  without entropy=     -319.26563684  ML energy(sigma->0) =     -319.26563684

      MLFF:  cpu time      0.0116: real time      0.0119
     LOOP+:  cpu time      0.0116: real time      0.0119

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10254247
    curvature along the dimer direction:  -12.5711
    trial alpha (deg):    2.3601


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      451  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.43312   -14.16436   -13.47525     1.06323    -1.04290    -0.30457
  in kB     -28.74108   -28.20590   -26.83366     2.11725    -2.07676    -0.60650
  external pressure =      -27.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283682.09 kB
  total pressure  = 283654.16 kB
  Total+kin. 31984.702  378295.895  440681.882  -37206.403  384186.290  -49169.592
  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)
 -----------------------------------------------------------------------------------
      2.12356      0.22892      6.50483         0.002658      0.001932     -0.007369
      0.32934     -4.15693      4.76458         0.017416      0.052629      0.012256
      1.21640     -2.37436      4.80087        -0.040989     -0.093227     -0.006319
      0.26492     -1.99038      5.17201        -0.003973      0.003609     -0.003322
      1.42203     -2.43679      3.73380         0.001024     -0.000977      0.004027
      1.96700     -2.68605      5.52340        -0.005210     -0.002765      0.007179
     -5.02487     -1.76455      9.71831         0.002893      0.000916     -0.002277
     -4.20740     -3.37778      7.78740        -0.000641      0.002844      0.001920
     -3.33714     -0.86597      7.87147        -0.007657     -0.000053      0.001589
     -1.75912      0.13274      9.79280         0.001337      0.001620     -0.000954
     -1.74546      1.34418      2.42850        -0.000749     -0.002093     -0.001610
     -1.71689      1.12215      7.34713        -0.001963      0.002761      0.001321
     -1.04496      1.90093      4.89658        -0.000329     -0.002889      0.004905
     -0.78887      3.52251      6.97027        -0.001426     -0.010626      0.002171
     -0.73948     -1.33961      7.78835         0.000513      0.001256     -0.001455
     -0.52717     -1.04513     11.89944         0.001865      0.001532      0.000103
     -4.46607      1.93643      9.64332         0.015513      0.008026      0.001283
      0.72651     -3.49385      7.69268         0.001886     -0.001678     -0.005401
      0.84460      5.57122      6.66141         0.004633      0.003322      0.000291
      0.77267      1.10438      3.07790         0.007430     -0.006825     -0.005462
      0.88505     -1.86600      9.83310        -0.004939     -0.000395     -0.012266
      0.87894      1.42854      6.69133         0.002185     -0.001778      0.005470
      1.47912     -4.92150      9.80550        -0.000418      0.001481      0.006938
      1.92656     -1.14760      7.53034        -0.000041     -0.002365     -0.001152
      1.94942     -0.51262      4.85085         0.009044      0.033268     -0.008761
     -2.08954      1.05628     12.22726         0.002009     -0.001416     -0.007405
     -5.85420     -1.32502      7.24286         0.002136      0.001708      0.000979
     -1.75187      5.95753      7.16791        -0.002637     -0.001207      0.002301
      3.38505      1.20238      3.38215        -0.002480     -0.001748     -0.011410
      3.69368      0.89917      6.61241        -0.007296     -0.008060      0.004614
      4.54431      3.39249      6.99088         0.002407     -0.002295     -0.003135
     -4.60418     -1.83907      8.14850         0.006048     -0.004267      0.007981
     -1.87275     -0.25019      8.20234        -0.000882     -0.003074      0.003433
     -1.86842     -0.30550     11.36389        -0.004150     -0.003365     -0.001181
     -0.66492      5.03208      6.38743         0.001481      0.002105     -0.014534
     -0.60737      1.96334      6.47387         0.001847      0.004537     -0.005966
     -0.56896      1.96951      3.34356         0.000798      0.005685     -0.006590
      0.73187     -1.93595      8.22442         0.003199      0.005848      0.015874
      0.75743     -1.94098     11.43929        -0.002872     -0.010766     -0.002688
      0.88247     -4.99744      8.30531        -0.002135      0.004266      0.001171
      2.09011      0.23553      3.39700        -0.005006      0.007250      0.024241
      4.92790      1.87821      6.46627         0.007471      0.015277     -0.000790
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26565515 eV

  ML energy  without entropy=     -319.26565515  ML energy(sigma->0) =     -319.26565515

      MLFF:  cpu time      0.0098: real time      0.0186
     LOOP+:  cpu time      0.0098: real time      0.0186

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10203566
    alpha smaller than MINROT, no rotation 


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      452  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.44833   -14.12223   -13.43245     1.04494    -1.01415    -0.27032
  in kB     -28.77137   -28.12199   -26.74842     2.08082    -2.01950    -0.53829
  external pressure =      -27.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.58 kB
  Total+kin. 34393.114  371859.386  446313.252  -44942.400  382386.019  -57654.122
  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)
 -----------------------------------------------------------------------------------
      2.12358      0.22899      6.50576        -0.001208     -0.003772     -0.002178
      0.32865     -4.15904      4.76513        -0.012792     -0.007901      0.004820
      1.21910     -2.36618      4.80154         0.000003      0.002298      0.003246
      0.26415     -1.98946      5.17129        -0.001205      0.001345     -0.004703
      1.42279     -2.43647      3.73478         0.002369      0.000169      0.003520
      1.96590     -2.68465      5.52506        -0.004964      0.002417      0.002589
     -5.02497     -1.76469      9.71887         0.004533     -0.000583     -0.023181
     -4.20690     -3.37803      7.78733        -0.002935      0.002404      0.007893
     -3.33684     -0.86611      7.87131        -0.015339     -0.005535      0.004575
     -1.75870      0.13213      9.79265         0.001009      0.007232     -0.000902
     -1.74521      1.34435      2.42789         0.003923     -0.003499      0.001157
     -1.71666      1.12175      7.34638        -0.006338      0.002045      0.005987
     -1.04474      1.90046      4.89670        -0.002258     -0.003492     -0.016820
     -0.78836      3.52197      6.96963        -0.001234      0.001377      0.009393
     -0.73950     -1.33930      7.78819         0.007431     -0.004271     -0.004936
     -0.52752     -1.04459     11.89938         0.015749     -0.008645      0.001043
     -4.46755      1.93493      9.64414         0.011279      0.009733      0.002619
      0.72639     -3.49393      7.69288        -0.001485      0.004344     -0.012841
      0.84467      5.57152      6.66101        -0.002064     -0.002565      0.004830
      0.77312      1.10350      3.07794        -0.022258      0.011037     -0.000652
      0.88442     -1.86652      9.83254        -0.005512     -0.000492      0.026299
      0.87887      1.42798      6.69094        -0.001483      0.001405      0.002449
      1.47870     -4.92075      9.80483         0.003113     -0.002349      0.015882
      1.92697     -1.14744      7.53098        -0.008779     -0.009005      0.001404
      1.94881     -0.51479      4.85086         0.000926      0.004986     -0.013637
     -2.08960      1.05634     12.22695        -0.000087      0.004038     -0.003074
     -5.85413     -1.32534      7.24270         0.000428     -0.003519      0.002640
     -1.75160      5.95709      7.16808        -0.001995     -0.003168      0.001065
      3.38494      1.20173      3.38245         0.006917      0.001494     -0.003487
      3.69337      0.89854      6.61202         0.034814      0.020273     -0.003900
      4.54383      3.39226      6.99123         0.004220     -0.000116     -0.007882
     -4.60399     -1.83925      8.14880         0.004837      0.000900      0.006634
     -1.87256     -0.24997      8.20230        -0.007536     -0.007454     -0.000574
     -1.86870     -0.30522     11.36374         0.003195     -0.004930     -0.007143
     -0.66462      5.03178      6.38767         0.001934      0.000564     -0.017028
     -0.60749      1.96313      6.47360         0.012040     -0.003041      0.000552
     -0.56893      1.96930      3.34359         0.011518      0.001669     -0.009794
      0.73160     -1.93610      8.22429         0.008646      0.012889      0.003872
      0.75695     -1.94108     11.43941         0.000407     -0.006331     -0.015391
      0.88242     -4.99731      8.30471        -0.007568     -0.001481      0.002859
      2.09027      0.23528      3.39633        -0.001768     -0.006783      0.025452
      4.92838      1.87842      6.46562        -0.030484     -0.003687      0.007341
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26503822 eV

  ML energy  without entropy=     -319.26503822  ML energy(sigma->0) =     -319.26503822

      MLFF:  cpu time      0.0111: real time      0.0123
     LOOP+:  cpu time      0.0111: real time      0.0123

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.04047484


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      453  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.41100   -14.11782   -13.44500     1.08744    -1.01975    -0.28519
  in kB     -28.69704   -28.11322   -26.77342     2.16546    -2.03065    -0.56792
  external pressure =      -27.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.60 kB
  Total+kin. 34393.188  371859.395  446313.227  -44942.315  382386.008  -57654.151
  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)
 -----------------------------------------------------------------------------------
      2.12357      0.22897      6.50560         0.000891     -0.000320     -0.000486
      0.32857     -4.15969      4.76457         0.015621      0.018954      0.005658
      1.21942     -2.36632      4.80129        -0.001000      0.005181      0.001255
      0.26458     -1.98998      5.17170        -0.000999      0.001224     -0.004591
      1.42241     -2.43653      3.73438         0.002596      0.000846      0.003789
      1.96659     -2.68518      5.52416        -0.003617      0.001973      0.004471
     -5.02493     -1.76464      9.71856         0.003547     -0.000095     -0.012142
     -4.20716     -3.37791      7.78737        -0.001612      0.002475      0.004803
     -3.33697     -0.86610      7.87136        -0.011003     -0.003372      0.002584
     -1.75889      0.13239      9.79273         0.001422      0.003610     -0.000951
     -1.74536      1.34423      2.42821         0.001272     -0.003030     -0.000367
     -1.71672      1.12190      7.34673        -0.003251      0.001662      0.002816
     -1.04485      1.90071      4.89664        -0.001116     -0.003142     -0.005239
     -0.78859      3.52227      6.96997        -0.000689     -0.004943      0.005357
     -0.73947     -1.33945      7.78828         0.003889     -0.001041     -0.002899
     -0.52734     -1.04488     11.89941         0.008192     -0.003273      0.000525
     -4.46778      1.93493      9.64369        -0.017503     -0.018317      0.001917
      0.72642     -3.49391      7.69288        -0.000053      0.000894     -0.007517
      0.84462      5.57137      6.66123         0.001359      0.000695      0.002521
      0.77288      1.10389      3.07814        -0.006272      0.000506     -0.000604
      0.88476     -1.86624      9.83284        -0.005120     -0.000405      0.005680
      0.87892      1.42821      6.69097         0.000731     -0.001115      0.001860
      1.47891     -4.92118      9.80519         0.001017     -0.000589      0.011261
      1.92675     -1.14752      7.53067        -0.004096     -0.005217      0.000446
      1.94878     -0.51491      4.85076         0.000570      0.003831     -0.012414
     -2.08958      1.05626     12.22718         0.000809      0.000543     -0.004569
     -5.85417     -1.32519      7.24278         0.001297     -0.000899      0.001681
     -1.75171      5.95735      7.16789        -0.001885     -0.001791      0.000544
      3.38493      1.20191      3.38266         0.000873     -0.002421     -0.003053
      3.69349      0.89885      6.61205         0.011727      0.004760     -0.001538
      4.54407      3.39237      6.99104         0.003005     -0.001474     -0.005379
     -4.60409     -1.83915      8.14863         0.005521     -0.001713      0.007180
     -1.87267     -0.25009      8.20232        -0.004106     -0.004985      0.001609
     -1.86855     -0.30535     11.36380        -0.000730     -0.003751     -0.004130
     -0.66474      5.03190      6.38748         0.002139      0.000739     -0.016237
     -0.60748      1.96325      6.47375         0.005773      0.001338     -0.002667
     -0.56901      1.96945      3.34358         0.004881      0.004253     -0.007928
      0.73171     -1.93606      8.22436         0.005238      0.008518      0.010196
      0.75719     -1.94102     11.43934        -0.001486     -0.008657     -0.008688
      0.88247     -4.99737      8.30503        -0.004171      0.001874      0.001905
      2.09017      0.23535      3.39635        -0.003662      0.000015      0.020540
      4.92814      1.87833      6.46595        -0.009999      0.006662      0.002800
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26507142 eV

  ML energy  without entropy=     -319.26507142  ML energy(sigma->0) =     -319.26507142

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.02540748


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      454  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.43856   -14.14455   -13.46254     1.05412    -1.03731    -0.29032
  in kB     -28.75191   -28.16645   -26.80835     2.09910    -2.06563    -0.57811
  external pressure =      -27.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.56 kB
  Total+kin. 34393.133  371859.341  446313.192  -44942.381  382385.973  -57654.161
  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)
 -----------------------------------------------------------------------------------
      2.12357      0.22894      6.50497         0.000918     -0.000955     -0.008500
      0.32927     -4.15658      4.76508         0.028077      0.063565      0.011685
      1.21622     -2.37429      4.80098        -0.043870     -0.093755      0.000285
      0.26456     -1.99001      5.17162        -0.001672      0.002902     -0.004550
      1.42240     -2.43669      3.73409         0.001473     -0.002336      0.001541
      1.96642     -2.68564      5.52417        -0.006094     -0.002454      0.004963
     -5.02492     -1.76459      9.71859         0.003741      0.000664     -0.011849
     -4.20718     -3.37788      7.78736        -0.001757      0.002868      0.004585
     -3.33703     -0.86596      7.87144        -0.011586     -0.002038      0.003344
     -1.75897      0.13252      9.79274         0.000878      0.004715     -0.000896
     -1.74534      1.34428      2.42822         0.001523     -0.002491     -0.000304
     -1.71684      1.12203      7.34683        -0.004589      0.002940      0.003983
     -1.04486      1.90071      4.89663        -0.001252     -0.003243     -0.005292
     -0.78868      3.52226      6.96998        -0.001683     -0.005036      0.005397
     -0.73950     -1.33947      7.78828         0.003635     -0.001591     -0.003201
     -0.52733     -1.04487     11.89941         0.008446     -0.003171      0.000533
     -4.46581      1.93661      9.64381         0.005610     -0.001626      0.001107
      0.72648     -3.49387      7.69266         0.000581      0.001326     -0.009755
      0.84464      5.57135      6.66122         0.001551      0.000489      0.002273
      0.77288      1.10405      3.07771        -0.006171      0.002174     -0.005547
      0.88475     -1.86625      9.83285        -0.005276     -0.000522      0.005726
      0.87889      1.42835      6.69132         0.000411      0.000350      0.005959
      1.47894     -4.92113      9.80518         0.001377     -0.000016      0.011006
      1.92675     -1.14751      7.53063        -0.004037     -0.005664     -0.000503
      1.94943     -0.51245      4.85096         0.009210      0.033245     -0.010234
     -2.08956      1.05635     12.22705         0.001209      0.001514     -0.006044
     -5.85416     -1.32516      7.24279         0.001410     -0.000510      0.001857
     -1.75178      5.95729      7.16811        -0.002594     -0.002160      0.002627
      3.38507      1.20221      3.38197         0.002334      0.001504     -0.011918
      3.69358      0.89890      6.61239         0.012817      0.005481      0.002545
      4.54411      3.39240      6.99105         0.003446     -0.001094     -0.005290
     -4.60409     -1.83916      8.14866         0.005459     -0.001987      0.007497
     -1.87265     -0.25008      8.20232        -0.003759     -0.005110      0.001535
     -1.86855     -0.30538     11.36383        -0.000665     -0.004208     -0.003772
     -0.66482      5.03198      6.38759         0.001211      0.001637     -0.014984
     -0.60737      1.96322      6.47373         0.006907      0.001097     -0.002788
     -0.56889      1.96939      3.34356         0.006362      0.003513     -0.008144
      0.73178     -1.93598      8.22436         0.006004      0.009472      0.010241
      0.75721     -1.94103     11.43935        -0.001270     -0.008726     -0.008553
      0.88242     -4.99738      8.30503        -0.004693      0.001645      0.001903
      2.09019      0.23549      3.39698        -0.003246      0.001421      0.028432
      4.92811      1.87829      6.46598        -0.010377      0.006174      0.003100
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26569559 eV

  ML energy  without entropy=     -319.26569559  ML energy(sigma->0) =     -319.26569559

      MLFF:  cpu time      0.0098: real time      0.0202
     LOOP+:  cpu time      0.0098: real time      0.0202

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10351129
    curvature along the dimer direction:  -12.5833
    trial alpha (deg):    2.3444


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      455  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.46520   -14.16814   -13.46441     1.02646    -1.03805    -0.29158
  in kB     -28.80496   -28.21343   -26.81206     2.04402    -2.06709    -0.58062
  external pressure =      -27.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283697.04 kB
  total pressure  = 283669.09 kB
  Total+kin. 31886.953  378473.571  440646.753  -37062.191  384287.749  -48991.569
  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)
 -----------------------------------------------------------------------------------
      2.12357      0.22893      6.50497         0.000840     -0.001079     -0.008863
      0.32941     -4.15637      4.76507        -0.006819      0.029738      0.011520
      1.21612     -2.37423      4.80110        -0.040088     -0.095848     -0.004701
      0.26454     -1.98993      5.17166        -0.004234      0.003747     -0.003383
      1.42236     -2.43674      3.73415         0.000813     -0.001561      0.003844
      1.96640     -2.68558      5.52418        -0.006360     -0.002388      0.005579
     -5.02491     -1.76459      9.71858         0.003754      0.000493     -0.011899
     -4.20717     -3.37788      7.78736        -0.001790      0.002777      0.004611
     -3.33702     -0.86598      7.87143        -0.011431     -0.001936      0.003322
     -1.75895      0.13250      9.79274         0.000977      0.004775     -0.000917
     -1.74534      1.34428      2.42822         0.001559     -0.002502     -0.000284
     -1.71683      1.12202      7.34683        -0.004652      0.003089      0.004084
     -1.04486      1.90071      4.89663        -0.001319     -0.003194     -0.005175
     -0.78867      3.52226      6.96998        -0.001898     -0.005147      0.005682
     -0.73950     -1.33948      7.78827         0.003592     -0.001554     -0.003229
     -0.52733     -1.04487     11.89941         0.008444     -0.003143      0.000553
     -4.46588      1.93643      9.64372         0.040099      0.032068      0.001895
      0.72648     -3.49387      7.69268         0.000638      0.001323     -0.010032
      0.84464      5.57135      6.66122         0.001663      0.000490      0.002300
      0.77288      1.10404      3.07773        -0.006522      0.002366     -0.005504
      0.88475     -1.86625      9.83284        -0.005282     -0.000474      0.005692
      0.87889      1.42834      6.69131         0.000264      0.000413      0.005986
      1.47894     -4.92113      9.80518         0.001405     -0.000051      0.010963
      1.92675     -1.14753      7.53061        -0.004117     -0.005665     -0.000322
      1.94945     -0.51252      4.85095         0.009360      0.034283     -0.009803
     -2.08955      1.05635     12.22706         0.001229      0.001623     -0.006104
     -5.85416     -1.32516      7.24279         0.001382     -0.000575      0.001814
     -1.75177      5.95730      7.16808        -0.002727     -0.002412      0.002749
      3.38506      1.20222      3.38196         0.002809      0.001677     -0.011791
      3.69358      0.89890      6.61238         0.012819      0.005459      0.002563
      4.54411      3.39240      6.99105         0.003464     -0.001112     -0.005311
     -4.60409     -1.83916      8.14866         0.005448     -0.001991      0.007509
     -1.87265     -0.25009      8.20232        -0.003865     -0.005232      0.001529
     -1.86855     -0.30539     11.36383        -0.000736     -0.004397     -0.003796
     -0.66482      5.03198      6.38759         0.001287      0.001965     -0.015213
     -0.60738      1.96323      6.47374         0.007299      0.000741     -0.003172
     -0.56889      1.96939      3.34356         0.006595      0.003425     -0.008215
      0.73177     -1.93598      8.22436         0.006166      0.009653      0.010377
      0.75721     -1.94103     11.43935        -0.001221     -0.008738     -0.008540
      0.88242     -4.99738      8.30503        -0.005107      0.001339      0.002008
      2.09020      0.23547      3.39698        -0.003354      0.001306      0.028518
      4.92811      1.87829      6.46598        -0.010386      0.006252      0.003160
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26569874 eV

  ML energy  without entropy=     -319.26569874  ML energy(sigma->0) =     -319.26569874

      MLFF:  cpu time      0.0118: real time      0.0121
     LOOP+:  cpu time      0.0118: real time      0.0121

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10399981
    alpha smaller than MINROT, no rotation 


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      456  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.60785   -14.29519   -13.37139     0.98867    -1.08273    -0.40377
  in kB     -29.08903   -28.46642   -26.62683     1.96877    -2.15607    -0.80405
  external pressure =      -28.06 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.40 kB
  Total+kin. 34392.796  371859.041  446313.373  -44942.512  382385.883  -57654.387
  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)
 -----------------------------------------------------------------------------------
      2.12362      0.22894      6.50541         0.015609      0.002313      0.001967
      0.32950     -4.15909      4.76438        -0.216370     -0.205403      0.000376
      1.21967     -2.36617      4.80111         0.000684     -0.010751     -0.000382
      0.26495     -1.99041      5.17180        -0.005609      0.005812     -0.001085
      1.42220     -2.43654      3.73423         0.004602      0.003399     -0.000569
      1.96703     -2.68558      5.52355        -0.003615      0.006725      0.004949
     -5.02465     -1.76461      9.71746        -0.004714     -0.000182      0.035363
     -4.20752     -3.37764      7.78773         0.007558      0.000865     -0.004223
     -3.33781     -0.86631      7.87158         0.031273      0.017300     -0.000108
     -1.75900      0.13290      9.79274         0.001511     -0.005432     -0.002940
     -1.74542      1.34393      2.42851        -0.011855      0.007812     -0.007774
     -1.71700      1.12217      7.34726         0.007355     -0.003957     -0.002941
     -1.04503      1.90076      4.89624         0.006188      0.000351      0.015034
     -0.78886      3.52224      6.97065         0.003407      0.015374     -0.012085
     -0.73920     -1.33966      7.78819        -0.007749      0.007975      0.004929
     -0.52664     -1.04539     11.89948        -0.021710      0.010626     -0.006429
     -4.46912      1.93375      9.64337         0.213666      0.206465      0.008033
      0.72645     -3.49383      7.69239         0.003109      0.009951      0.011260
      0.84467      5.57126      6.66161        -0.002373     -0.003756     -0.006210
      0.77224      1.10431      3.07829         0.036417     -0.022520      0.001674
      0.88478     -1.86598      9.83350        -0.000263      0.000356     -0.038846
      0.87902      1.42837      6.69111         0.014762     -0.009122      0.000671
      1.47918     -4.92164      9.80629        -0.007385      0.004266     -0.029164
      1.92626     -1.14793      7.53039         0.020700      0.019898     -0.012986
      1.94879     -0.51478      4.84985        -0.001538     -0.007990      0.048681
     -2.08951      1.05622     12.22711        -0.004256     -0.001426      0.000744
     -5.85413     -1.32509      7.24296        -0.003643     -0.010874     -0.003633
     -1.75194      5.95749      7.16773         0.007706      0.004364      0.003988
      3.38497      1.20194      3.38267        -0.011835     -0.006901      0.002671
      3.69436      0.89946      6.61199        -0.067722     -0.043946      0.004845
      4.54450      3.39238      6.99050        -0.007388      0.003704      0.006636
     -4.60383     -1.83915      8.14892        -0.024384     -0.004912     -0.034984
     -1.87306     -0.25053      8.20245         0.000778      0.006147     -0.009825
     -1.86844     -0.30572     11.36360         0.012761      0.004011      0.014290
     -0.66471      5.03207      6.38625        -0.013732     -0.003889      0.026315
     -0.60709      1.96346      6.47373        -0.025940     -0.003111     -0.008703
     -0.56877      1.96986      3.34307        -0.025529     -0.002831      0.004583
      0.73216     -1.93547      8.22508        -0.019886     -0.029465      0.000213
      0.75734     -1.94153     11.43871         0.016974      0.012672      0.039778
      0.88225     -4.99731      8.30547         0.018688      0.002643      0.005842
      2.08983      0.23542      3.39770        -0.002041      0.013763     -0.063326
      4.92726      1.87866      6.46647         0.065786      0.009677      0.003368
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26444463 eV

  ML energy  without entropy=     -319.26444463  ML energy(sigma->0) =     -319.26444463

      MLFF:  cpu time      0.0099: real time      0.0213
     LOOP+:  cpu time      0.0099: real time      0.0213

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.29833931


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      457  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.44131   -14.14520   -13.43378     1.07217    -1.02937    -0.30335
  in kB     -28.75739   -28.16774   -26.75107     2.13504    -2.04981    -0.60407
  external pressure =      -27.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.57 kB
  Total+kin. 34393.128  371859.340  446313.249  -44942.345  382385.989  -57654.187
  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)
 -----------------------------------------------------------------------------------
      2.12358      0.22897      6.50557         0.003153      0.000085     -0.000111
      0.32871     -4.15960      4.76454        -0.020149     -0.015647      0.004840
      1.21946     -2.36630      4.80126        -0.000744      0.002737      0.001003
      0.26464     -1.99004      5.17171        -0.001711      0.001925     -0.004053
      1.42238     -2.43653      3.73436         0.002905      0.001237      0.003116
      1.96665     -2.68524      5.52406        -0.003611      0.002701      0.004549
     -5.02488     -1.76464      9.71839         0.002288     -0.000110     -0.004882
     -4.20721     -3.37787      7.78743        -0.000207      0.002228      0.003421
     -3.33710     -0.86613      7.87140        -0.004534     -0.000212      0.002175
     -1.75891      0.13247      9.79273         0.001434      0.002225     -0.001256
     -1.74537      1.34419      2.42826        -0.000743     -0.001369     -0.001506
     -1.71676      1.12194      7.34681        -0.001623      0.000803      0.001932
     -1.04488      1.90072      4.89658         0.000003     -0.002606     -0.002131
     -0.78863      3.52226      6.97007        -0.000061     -0.001823      0.002684
     -0.73943     -1.33948      7.78827         0.002104      0.000343     -0.001699
     -0.52723     -1.04496     11.89942         0.003607     -0.001141     -0.000542
     -4.46798      1.93475      9.64364         0.018139      0.016356      0.002858
      0.72643     -3.49389      7.69280         0.000431      0.002287     -0.004637
      0.84463      5.57135      6.66129         0.000789      0.000013      0.001184
      0.77278      1.10395      3.07816         0.000266     -0.003019     -0.000255
      0.88476     -1.86620      9.83294        -0.004378     -0.000292     -0.001124
      0.87894      1.42824      6.69099         0.002880     -0.002341      0.001678
      1.47895     -4.92125      9.80536        -0.000273      0.000154      0.005060
      1.92667     -1.14758      7.53062        -0.000301     -0.001369     -0.001607
      1.94878     -0.51489      4.85062         0.000252      0.002046     -0.003088
     -2.08957      1.05626     12.22717         0.000031      0.000241     -0.003753
     -5.85416     -1.32517      7.24281         0.000539     -0.002428      0.000867
     -1.75174      5.95737      7.16786        -0.000413     -0.000842      0.001076
      3.38493      1.20192      3.38266        -0.001073     -0.003107     -0.002177
      3.69362      0.89894      6.61204        -0.000428     -0.002682     -0.000562
      4.54414      3.39237      6.99096         0.001413     -0.000686     -0.003540
     -4.60405     -1.83915      8.14867         0.000940     -0.002197      0.000737
     -1.87273     -0.25016      8.20234        -0.003357     -0.003281     -0.000145
     -1.86853     -0.30541     11.36377         0.001341     -0.002565     -0.001304
     -0.66473      5.03193      6.38729        -0.000298      0.000025     -0.009718
     -0.60742      1.96328      6.47375         0.000914      0.000651     -0.003593
     -0.56897      1.96951      3.34350         0.000229      0.003165     -0.006011
      0.73178     -1.93597      8.22447         0.001395      0.002695      0.008663
      0.75722     -1.94110     11.43924         0.001347     -0.005388     -0.001281
      0.88243     -4.99736      8.30510        -0.000666      0.001991      0.002514
      2.09012      0.23536      3.39656        -0.003420      0.002090      0.007727
      4.92801      1.87838      6.46603         0.001590      0.007105      0.002895
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26509259 eV

  ML energy  without entropy=     -319.26509259  ML energy(sigma->0) =     -319.26509259

      MLFF:  cpu time      0.0098: real time      0.0194
     LOOP+:  cpu time      0.0098: real time      0.0194

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.02596564


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      458  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.46876   -14.17202   -13.45123     1.03879    -1.04701    -0.30851
  in kB     -28.81207   -28.22115   -26.78582     2.06858    -2.08494    -0.61435
  external pressure =      -27.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.52 kB
  Total+kin. 34393.073  371859.287  446313.214  -44942.412  382385.954  -57654.198
  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)
 -----------------------------------------------------------------------------------
      2.12358      0.22893      6.50495         0.003176     -0.000556     -0.008140
      0.32941     -4.15649      4.76505        -0.007646      0.028896      0.010849
      1.21626     -2.37427      4.80095        -0.043612     -0.096213      0.000039
      0.26461     -1.99008      5.17164        -0.002396      0.003619     -0.004006
      1.42236     -2.43669      3.73407         0.001786     -0.001939      0.000858
      1.96649     -2.68570      5.52408        -0.006080     -0.001732      0.005049
     -5.02487     -1.76458      9.71842         0.002483      0.000649     -0.004588
     -4.20723     -3.37783      7.78742        -0.000352      0.002620      0.003203
     -3.33716     -0.86599      7.87147        -0.005117      0.001121      0.002934
     -1.75899      0.13260      9.79274         0.000890      0.003330     -0.001201
     -1.74535      1.34423      2.42827        -0.000493     -0.000830     -0.001443
     -1.71688      1.12207      7.34692        -0.002962      0.002080      0.003099
     -1.04489      1.90071      4.89657        -0.000132     -0.002708     -0.002184
     -0.78872      3.52225      6.97009        -0.001055     -0.001918      0.002726
     -0.73946     -1.33951      7.78827         0.001850     -0.000209     -0.002002
     -0.52722     -1.04495     11.89942         0.003861     -0.001039     -0.000534
     -4.46602      1.93643      9.64376         0.041213      0.033131      0.002066
      0.72649     -3.49385      7.69259         0.001065      0.002719     -0.006874
      0.84464      5.57134      6.66128         0.000982     -0.000193      0.000936
      0.77278      1.10411      3.07773         0.000365     -0.001349     -0.005199
      0.88475     -1.86621      9.83295        -0.004534     -0.000409     -0.001078
      0.87891      1.42837      6.69134         0.002562     -0.000879      0.005777
      1.47898     -4.92120      9.80534         0.000088      0.000727      0.004806
      1.92667     -1.14758      7.53059        -0.000242     -0.001819     -0.002557
      1.94943     -0.51243      4.85083         0.008885      0.031434     -0.000838
     -2.08955      1.05635     12.22704         0.000433      0.001211     -0.005228
     -5.85415     -1.32514      7.24282         0.000652     -0.002038      0.001043
     -1.75182      5.95731      7.16809        -0.001122     -0.001223      0.003150
      3.38508      1.20222      3.38197         0.000389      0.000820     -0.011044
      3.69371      0.89900      6.61238         0.000658     -0.001964      0.003519
      4.54417      3.39240      6.99097         0.001854     -0.000308     -0.003452
     -4.60405     -1.83916      8.14870         0.000879     -0.002472      0.001053
     -1.87271     -0.25015      8.20234        -0.003012     -0.003405     -0.000218
     -1.86854     -0.30544     11.36380         0.001406     -0.003020     -0.000948
     -0.66482      5.03201      6.38740        -0.001226      0.000923     -0.008466
     -0.60732      1.96326      6.47373         0.002047      0.000413     -0.003716
     -0.56885      1.96946      3.34348         0.001707      0.002428     -0.006226
      0.73185     -1.93589      8.22447         0.002159      0.003649      0.008710
      0.75723     -1.94110     11.43925         0.001562     -0.005457     -0.001146
      0.88239     -4.99737      8.30510        -0.001189      0.001761      0.002511
      2.09014      0.23550      3.39719        -0.002999      0.003529      0.015567
      4.92797      1.87834      6.46606         0.001217      0.006623      0.003192
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26571391 eV

  ML energy  without entropy=     -319.26571391  ML energy(sigma->0) =     -319.26571391

      MLFF:  cpu time      0.0112: real time      0.0124
     LOOP+:  cpu time      0.0112: real time      0.0124

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10563646
    curvature along the dimer direction:  -12.5825
    trial alpha (deg):    2.3330


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      459  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.49523   -14.19552   -13.45326     1.01128    -1.04763    -0.30974
  in kB     -28.86477   -28.26794   -26.78985     2.01379    -2.08617    -0.61680
  external pressure =      -27.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283680.39 kB
  total pressure  = 283652.42 kB
  Total+kin. 31783.008  378425.002  440749.235  -37043.824  384344.026  -49004.916
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12358      0.22893      6.50494         0.003102     -0.000675     -0.008477
      0.32956     -4.15628      4.76504        -0.042322     -0.004704      0.010689
      1.21616     -2.37421      4.80107        -0.039831     -0.098278     -0.004954
      0.26460     -1.98999      5.17168        -0.004938      0.004441     -0.002847
      1.42233     -2.43674      3.73412         0.001123     -0.001166      0.003185
      1.96647     -2.68565      5.52409        -0.006353     -0.001671      0.005659
     -5.02487     -1.76458      9.71841         0.002496      0.000478     -0.004641
     -4.20723     -3.37784      7.78741        -0.000384      0.002529      0.003229
     -3.33715     -0.86601      7.87146        -0.004960      0.001224      0.002913
     -1.75897      0.13258      9.79274         0.000988      0.003392     -0.001223
     -1.74535      1.34423      2.42826        -0.000451     -0.000841     -0.001421
     -1.71688      1.12206      7.34691        -0.003024      0.002230      0.003198
     -1.04489      1.90071      4.89657        -0.000199     -0.002659     -0.002071
     -0.78871      3.52225      6.97008        -0.001270     -0.002022      0.003009
     -0.73945     -1.33952      7.78825         0.001800     -0.000168     -0.002028
     -0.52722     -1.04495     11.89942         0.003857     -0.001011     -0.000515
     -4.46609      1.93625      9.64367         0.075476      0.066600      0.002849
      0.72648     -3.49386      7.69261         0.001120      0.002710     -0.007149
      0.84464      5.57134      6.66127         0.001092     -0.000191      0.000963
      0.77278      1.10410      3.07775         0.000008     -0.001152     -0.005162
      0.88475     -1.86621      9.83295        -0.004540     -0.000361     -0.001106
      0.87891      1.42836      6.69133         0.002403     -0.000807      0.005804
      1.47898     -4.92120      9.80534         0.000116      0.000692      0.004754
      1.92668     -1.14760      7.53057        -0.000327     -0.001824     -0.002368
      1.94945     -0.51250      4.85081         0.009042      0.032521     -0.000579
     -2.08954      1.05634     12.22705         0.000449      0.001322     -0.005286
     -5.85415     -1.32514      7.24282         0.000625     -0.002105      0.001002
     -1.75181      5.95732      7.16806        -0.001267     -0.001450      0.003290
      3.38506      1.20222      3.38196         0.000868      0.000998     -0.010921
      3.69371      0.89900      6.61237         0.000681     -0.001971      0.003536
      4.54417      3.39240      6.99097         0.001872     -0.000319     -0.003472
     -4.60405     -1.83916      8.14870         0.000864     -0.002474      0.001066
     -1.87271     -0.25016      8.20234        -0.003113     -0.003531     -0.000228
     -1.86853     -0.30544     11.36380         0.001338     -0.003213     -0.000970
     -0.66481      5.03200      6.38740        -0.001136      0.001236     -0.008703
     -0.60732      1.96326      6.47373         0.002448      0.000048     -0.004094
     -0.56885      1.96945      3.34348         0.001930      0.002342     -0.006297
      0.73184     -1.93589      8.22447         0.002331      0.003835      0.008837
      0.75723     -1.94111     11.43925         0.001611     -0.005471     -0.001134
      0.88239     -4.99737      8.30510        -0.001586      0.001467      0.002616
      2.09015      0.23548      3.39719        -0.003122      0.003317      0.015788
      4.92798      1.87834      6.46606         0.001185      0.006680      0.003259
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26569608 eV

  ML energy  without entropy=     -319.26569608  ML energy(sigma->0) =     -319.26569608

      MLFF:  cpu time      0.0155: real time      0.0531
     LOOP+:  cpu time      0.0155: real time      0.0531

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10615843
    alpha smaller than MINROT, no rotation 


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      460  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.60909   -14.29234   -13.35235     1.00577    -1.09329    -0.41837
  in kB     -29.09150   -28.46075   -26.58893     2.00281    -2.17709    -0.83312
  external pressure =      -28.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.42 kB
  Total+kin. 34392.794  371859.047  446313.411  -44942.478  382385.862  -57654.416
  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)
 -----------------------------------------------------------------------------------
      2.12366      0.22893      6.50538         0.017049      0.002018      0.002543
      0.32943     -4.15916      4.76440        -0.209573     -0.198756      0.000264
      1.21969     -2.36613      4.80109         0.001270     -0.012907     -0.000218
      0.26499     -1.99046      5.17178        -0.006513      0.006709     -0.000378
      1.42220     -2.43653      3.73423         0.004894      0.003450     -0.001678
      1.96706     -2.68561      5.52350        -0.003780      0.007367      0.004870
     -5.02458     -1.76460      9.71725        -0.006693     -0.000155      0.043265
     -4.20758     -3.37758      7.78781         0.009437     -0.000463     -0.006369
     -3.33798     -0.86634      7.87163         0.038551      0.020808     -0.000697
     -1.75900      0.13300      9.79273         0.001243     -0.007354     -0.003005
     -1.74543      1.34387      2.42854        -0.013243      0.009933     -0.008495
     -1.71705      1.12222      7.34736         0.009462     -0.005080     -0.004316
     -1.04506      1.90074      4.89616         0.007593      0.001168      0.016927
     -0.78890      3.52221      6.97078         0.004384      0.019990     -0.016122
     -0.73914     -1.33969      7.78816        -0.010152      0.009584      0.006613
     -0.52650     -1.04548     11.89948        -0.026456      0.012480     -0.007721
     -4.46913      1.93375      9.64335         0.207058      0.200068      0.007987
      0.72646     -3.49379      7.69227         0.003592      0.010877      0.015556
      0.84468      5.57125      6.66168        -0.003615     -0.005019     -0.008140
      0.77214      1.10435      3.07831         0.040820     -0.024321      0.001834
      0.88473     -1.86594      9.83359         0.001018      0.000364     -0.042824
      0.87906      1.42837      6.69115         0.015494     -0.009622      0.000072
      1.47922     -4.92170      9.80651        -0.008656      0.005369     -0.037033
      1.92618     -1.14801      7.53033         0.024336      0.023702     -0.014472
      1.94880     -0.51473      4.84968        -0.002268     -0.011113      0.060609
     -2.08950      1.05621     12.22706        -0.005724     -0.001245      0.002626
     -5.85412     -1.32510      7.24300        -0.004783     -0.012849     -0.004904
     -1.75198      5.95750      7.16772         0.009886      0.005498      0.004381
      3.38497      1.20191      3.38265        -0.012491     -0.006485      0.003943
      3.69449      0.89953      6.61197        -0.076776     -0.049013      0.005757
      4.54458      3.39237      6.99038        -0.009487      0.005044      0.009519
     -4.60378     -1.83917      8.14897        -0.029637     -0.004141     -0.042755
     -1.87315     -0.25063      8.20247         0.002873      0.009014     -0.012096
     -1.86842     -0.30581     11.36356         0.015001      0.006071      0.017280
     -0.66471      5.03210      6.38596        -0.016652     -0.004622      0.037286
     -0.60702      1.96350      6.47369        -0.030602     -0.005019     -0.007974
     -0.56874      1.96996      3.34293        -0.029714     -0.005868      0.008264
      0.73224     -1.93536      8.22528        -0.023934     -0.035859     -0.006105
      0.75738     -1.94166     11.43860         0.019748      0.018658      0.047664
      0.88221     -4.99728      8.30556         0.022409      0.002148      0.005185
      2.08975      0.23545      3.39798        -0.000072      0.014160     -0.080080
      4.92714      1.87879      6.46657         0.074704      0.005412      0.002939
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26433971 eV

  ML energy  without entropy=     -319.26433971  ML energy(sigma->0) =     -319.26433971

      MLFF:  cpu time      0.0157: real time      0.0159
     LOOP+:  cpu time      0.0157: real time      0.0159

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.28883358


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      461  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.44363   -14.14724   -13.43267     1.07125    -1.03025    -0.30493
  in kB     -28.76201   -28.17181   -26.74886     2.13320    -2.05156    -0.60722
  external pressure =      -27.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.57 kB
  Total+kin. 34393.123  371859.336  446313.251  -44942.347  382385.987  -57654.191
  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)
 -----------------------------------------------------------------------------------
      2.12358      0.22897      6.50557         0.003345      0.000112     -0.000075
      0.32872     -4.15959      4.76454        -0.022768     -0.018180      0.004777
      1.21946     -2.36629      4.80126        -0.000716      0.002522      0.000986
      0.26464     -1.99005      5.17172        -0.001778      0.001991     -0.004003
      1.42238     -2.43653      3.73435         0.002932      0.001268      0.003049
      1.96666     -2.68525      5.52406        -0.003613      0.002765      0.004554
     -5.02488     -1.76464      9.71837         0.002166     -0.000111     -0.004223
     -4.20722     -3.37787      7.78743        -0.000075      0.002191      0.003286
     -3.33711     -0.86613      7.87140        -0.003942      0.000077      0.002136
     -1.75891      0.13248      9.79273         0.001431      0.002094     -0.001280
     -1.74537      1.34418      2.42826        -0.000916     -0.001213     -0.001602
     -1.71677      1.12195      7.34682        -0.001470      0.000722      0.001846
     -1.04488      1.90072      4.89657         0.000108     -0.002555     -0.001869
     -0.78863      3.52226      6.97008        -0.000000     -0.001522      0.002425
     -0.73943     -1.33948      7.78826         0.001935      0.000470     -0.001585
     -0.52722     -1.04497     11.89942         0.003193     -0.000954     -0.000641
     -4.46800      1.93474      9.64364         0.020751      0.018897      0.002928
      0.72643     -3.49389      7.69280         0.000474      0.002405     -0.004360
      0.84463      5.57135      6.66130         0.000729     -0.000056      0.001056
      0.77277      1.10396      3.07816         0.000823     -0.003311     -0.000226
      0.88476     -1.86619      9.83295        -0.004304     -0.000283     -0.001695
      0.87894      1.42824      6.69099         0.003053     -0.002441      0.001656
      1.47895     -4.92125      9.80538        -0.000388      0.000226      0.004480
      1.92667     -1.14759      7.53062         0.000038     -0.001025     -0.001784
      1.94878     -0.51489      4.85060         0.000218      0.001868     -0.002217
     -2.08957      1.05626     12.22717        -0.000048      0.000221     -0.003665
     -5.85416     -1.32517      7.24281         0.000465     -0.002571      0.000788
     -1.75175      5.95737      7.16786        -0.000271     -0.000754      0.001122
      3.38494      1.20192      3.38266        -0.001230     -0.003153     -0.002093
      3.69363      0.89895      6.61204        -0.001476     -0.003317     -0.000476
      4.54414      3.39237      6.99095         0.001263     -0.000608     -0.003361
     -4.60404     -1.83915      8.14868         0.000520     -0.002223      0.000141
     -1.87274     -0.25016      8.20234        -0.003272     -0.003112     -0.000309
     -1.86853     -0.30541     11.36377         0.001529     -0.002446     -0.001048
     -0.66473      5.03193      6.38728        -0.000523     -0.000039     -0.009072
     -0.60741      1.96329      6.47375         0.000481      0.000573     -0.003653
     -0.56897      1.96952      3.34350        -0.000182      0.003041     -0.005814
      0.73178     -1.93596      8.22448         0.001047      0.002164      0.008460
      0.75722     -1.94111     11.43923         0.001600     -0.005058     -0.000611
      0.88243     -4.99736      8.30510        -0.000348      0.001993      0.002551
      2.09011      0.23536      3.39658        -0.003375      0.002252      0.006524
      4.92799      1.87838      6.46604         0.002593      0.007080      0.002896
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26509274 eV

  ML energy  without entropy=     -319.26509274  ML energy(sigma->0) =     -319.26509274

      MLFF:  cpu time      0.0135: real time      0.0203
     LOOP+:  cpu time      0.0135: real time      0.0203

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.02952452


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      462  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.47108   -14.17407   -13.45011     1.03787    -1.04789    -0.31010
  in kB     -28.81667   -28.22523   -26.78360     2.06673    -2.08670    -0.61750
  external pressure =      -27.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.52 kB
  Total+kin. 34393.069  371859.283  446313.216  -44942.414  382385.952  -57654.201
  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)
 -----------------------------------------------------------------------------------
      2.12358      0.22893      6.50494         0.003368     -0.000530     -0.008105
      0.32942     -4.15649      4.76505        -0.010262      0.026358      0.010784
      1.21626     -2.37427      4.80095        -0.043584     -0.096429      0.000023
      0.26462     -1.99009      5.17164        -0.002464      0.003686     -0.003954
      1.42236     -2.43669      3.73407         0.001814     -0.001908      0.000790
      1.96649     -2.68571      5.52407        -0.006082     -0.001669      0.005054
     -5.02487     -1.76458      9.71840         0.002360      0.000649     -0.003929
     -4.20724     -3.37783      7.78742        -0.000220      0.002583      0.003068
     -3.33717     -0.86599      7.87147        -0.004525      0.001410      0.002895
     -1.75899      0.13260      9.79274         0.000888      0.003199     -0.001225
     -1.74535      1.34423      2.42827        -0.000666     -0.000675     -0.001539
     -1.71688      1.12207      7.34692        -0.002809      0.001999      0.003013
     -1.04489      1.90071      4.89657        -0.000028     -0.002656     -0.001922
     -0.78873      3.52225      6.97010        -0.000994     -0.001618      0.002467
     -0.73945     -1.33951      7.78827         0.001682     -0.000082     -0.001888
     -0.52721     -1.04496     11.89942         0.003447     -0.000852     -0.000633
     -4.46604      1.93641      9.64375         0.043823      0.035679      0.002138
      0.72649     -3.49385      7.69258         0.001108      0.002838     -0.006596
      0.84464      5.57133      6.66128         0.000922     -0.000262      0.000808
      0.77277      1.10412      3.07774         0.000922     -0.001641     -0.005171
      0.88475     -1.86621      9.83296        -0.004460     -0.000400     -0.001649
      0.87891      1.42837      6.69135         0.002736     -0.000979      0.005754
      1.47899     -4.92120      9.80536        -0.000027      0.000799      0.004227
      1.92667     -1.14758      7.53058         0.000097     -0.001475     -0.002733
      1.94943     -0.51243      4.85081         0.008850      0.031253      0.000040
     -2.08955      1.05635     12.22704         0.000354      0.001191     -0.005140
     -5.85415     -1.32514      7.24282         0.000579     -0.002182      0.000964
     -1.75182      5.95731      7.16809        -0.000980     -0.001137      0.003195
      3.38508      1.20222      3.38197         0.000232      0.000774     -0.010960
      3.69372      0.89901      6.61238        -0.000390     -0.002600      0.003606
      4.54418      3.39240      6.99096         0.001704     -0.000231     -0.003272
     -4.60405     -1.83916      8.14871         0.000459     -0.002498      0.000457
     -1.87272     -0.25016      8.20234        -0.002926     -0.003237     -0.000382
     -1.86853     -0.30545     11.36380         0.001595     -0.002901     -0.000692
     -0.66482      5.03201      6.38739        -0.001451      0.000859     -0.007820
     -0.60731      1.96326      6.47373         0.001613      0.000335     -0.003776
     -0.56885      1.96946      3.34347         0.001296      0.002304     -0.006030
      0.73185     -1.93588      8.22448         0.001811      0.003118      0.008507
      0.75724     -1.94111     11.43924         0.001815     -0.005127     -0.000475
      0.88238     -4.99737      8.30511        -0.000872      0.001763      0.002548
      2.09013      0.23550      3.39721        -0.002953      0.003694      0.014360
      4.92796      1.87835      6.46607         0.002221      0.006599      0.003193
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26571378 eV

  ML energy  without entropy=     -319.26571378  ML energy(sigma->0) =     -319.26571378

      MLFF:  cpu time      0.0168: real time      0.0184
     LOOP+:  cpu time      0.0168: real time      0.0184

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10582156
    curvature along the dimer direction:  -12.5824
    trial alpha (deg):    2.3321


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      463  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.49753   -14.19756   -13.45215     1.01036    -1.04850    -0.31132
  in kB     -28.86934   -28.27200   -26.78765     2.01197    -2.08791    -0.61994
  external pressure =      -27.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283678.95 kB
  total pressure  = 283650.97 kB
  Total+kin. 31775.541  378419.787  440757.584  -37042.568  384348.170  -49006.107
  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)
 -----------------------------------------------------------------------------------
      2.12358      0.22892      6.50494         0.003294     -0.000648     -0.008440
      0.32957     -4.15627      4.76503        -0.044922     -0.007224      0.010625
      1.21616     -2.37421      4.80107        -0.039803     -0.098491     -0.004971
      0.26460     -1.99000      5.17168        -0.005004      0.004506     -0.002797
      1.42232     -2.43674      3.73412         0.001150     -0.001135      0.003120
      1.96648     -2.68565      5.52408        -0.006355     -0.001608      0.005664
     -5.02487     -1.76458      9.71840         0.002373      0.000477     -0.003982
     -4.20724     -3.37783      7.78742        -0.000251      0.002492      0.003095
     -3.33716     -0.86601      7.87147        -0.004369      0.001512      0.002874
     -1.75897      0.13259      9.79274         0.000985      0.003260     -0.001247
     -1.74535      1.34423      2.42827        -0.000623     -0.000686     -0.001517
     -1.71688      1.12206      7.34692        -0.002872      0.002150      0.003112
     -1.04489      1.90071      4.89657        -0.000094     -0.002608     -0.001809
     -0.78872      3.52225      6.97009        -0.001209     -0.001720      0.002751
     -0.73945     -1.33952      7.78825         0.001631     -0.000041     -0.001914
     -0.52721     -1.04496     11.89942         0.003443     -0.000823     -0.000614
     -4.46610      1.93624      9.64367         0.078068      0.069130      0.002921
      0.72648     -3.49386      7.69260         0.001164      0.002828     -0.006871
      0.84464      5.57133      6.66128         0.001031     -0.000260      0.000835
      0.77277      1.10411      3.07775         0.000564     -0.001444     -0.005135
      0.88475     -1.86621      9.83295        -0.004467     -0.000352     -0.001677
      0.87891      1.42836      6.69133         0.002575     -0.000906      0.005781
      1.47899     -4.92120      9.80536         0.000000      0.000763      0.004174
      1.92667     -1.14760      7.53056         0.000011     -0.001480     -0.002543
      1.94945     -0.51249      4.85080         0.009008      0.032345      0.000284
     -2.08954      1.05634     12.22705         0.000370      0.001302     -0.005197
     -5.85415     -1.32514      7.24282         0.000551     -0.002248      0.000923
     -1.75181      5.95733      7.16806        -0.001126     -0.001360      0.003337
      3.38506      1.20222      3.38196         0.000711      0.000952     -0.010837
      3.69372      0.89901      6.61237        -0.000366     -0.002605      0.003622
      4.54418      3.39240      6.99096         0.001723     -0.000241     -0.003293
     -4.60405     -1.83917      8.14870         0.000444     -0.002500      0.000470
     -1.87271     -0.25017      8.20234        -0.003027     -0.003363     -0.000393
     -1.86853     -0.30545     11.36380         0.001526     -0.003094     -0.000714
     -0.66481      5.03201      6.38738        -0.001360      0.001170     -0.008058
     -0.60732      1.96326      6.47373         0.002015     -0.000031     -0.004154
     -0.56885      1.96946      3.34348         0.001518      0.002218     -0.006100
      0.73185     -1.93588      8.22448         0.001984      0.003305      0.008633
      0.75724     -1.94111     11.43924         0.001864     -0.005140     -0.000464
      0.88239     -4.99737      8.30510        -0.001267      0.001470      0.002653
      2.09014      0.23549      3.39720        -0.003077      0.003473      0.014592
      4.92796      1.87835      6.46606         0.002186      0.006654      0.003260
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26569443 eV

  ML energy  without entropy=     -319.26569443  ML energy(sigma->0) =     -319.26569443

      MLFF:  cpu time      0.0132: real time      0.0135
     LOOP+:  cpu time      0.0132: real time      0.0135

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10634633
    alpha smaller than MINROT, no rotation 


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      464  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.42167   -14.10498   -13.32595     1.19426    -1.08714    -0.37948
  in kB     -28.71829   -28.08765   -26.53635     2.37816    -2.16484    -0.75567
  external pressure =      -27.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.68 kB
  Total+kin. 34393.167  371859.420  446313.464  -44942.102  382385.874  -57654.339
  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)
 -----------------------------------------------------------------------------------
      2.12382      0.22894      6.50540         0.010319     -0.001897      0.003271
      0.32817     -4.16013      4.76467         0.054681      0.057132      0.004971
      1.21960     -2.36607      4.80116         0.002627     -0.008447      0.002122
      0.26485     -1.99030      5.17156        -0.006737      0.006925     -0.000080
      1.42237     -2.43646      3.73441         0.004482      0.001252     -0.003241
      1.96682     -2.68543      5.52381        -0.004561      0.006041      0.004120
     -5.02451     -1.76461      9.71718        -0.009058      0.000088      0.038876
     -4.20753     -3.37750      7.78793         0.010447     -0.005942     -0.009077
     -3.33807     -0.86631      7.87171         0.035648      0.019082     -0.001301
     -1.75891      0.13304      9.79267        -0.000225     -0.008890     -0.001377
     -1.74547      1.34384      2.42842        -0.007839      0.010504     -0.005131
     -1.71709      1.12222      7.34739         0.010411     -0.005483     -0.006176
     -1.04503      1.90061      4.89612         0.007908      0.002080      0.007801
     -0.78887      3.52214      6.97081         0.005539      0.023986     -0.020597
     -0.73908     -1.33964      7.78809        -0.011677      0.009438      0.007950
     -0.52642     -1.04546     11.89944        -0.022677      0.008994     -0.007750
     -4.46790      1.93486      9.64354        -0.055408     -0.054990      0.001658
      0.72648     -3.49368      7.69211         0.003137      0.006627      0.020187
      0.84471      5.57126      6.66169        -0.006252     -0.007079     -0.009923
      0.77227      1.10413      3.07828         0.023074     -0.011821      0.000414
      0.88452     -1.86599      9.83342         0.003052     -0.000369     -0.021195
      0.87920      1.42823      6.69122         0.005621     -0.004513     -0.001975
      1.47917     -4.92163      9.80659        -0.007263      0.006552     -0.039258
      1.92625     -1.14801      7.53027         0.019409      0.019304     -0.009094
      1.94881     -0.51464      4.84969        -0.004037     -0.015819      0.063254
     -2.08951      1.05623     12.22689        -0.008453      0.001421      0.007282
     -5.85410     -1.32524      7.24301        -0.005903     -0.013268     -0.006476
     -1.75196      5.95744      7.16780         0.011987      0.005563      0.003066
      3.38490      1.20175      3.38253        -0.003806     -0.000084      0.005069
      3.69430      0.89928      6.61196        -0.047776     -0.028683      0.004454
      4.54459      3.39234      6.99028        -0.010448      0.006891      0.013124
     -4.60378     -1.83929      8.14894        -0.027884      0.003022     -0.042101
     -1.87326     -0.25073      8.20244         0.009410      0.013415     -0.012689
     -1.86835     -0.30588     11.36353         0.013271      0.009412      0.015166
     -0.66474      5.03207      6.38567        -0.016457     -0.003939      0.053521
     -0.60705      1.96350      6.47351        -0.024433     -0.010476      0.001632
     -0.56878      1.97006      3.34270        -0.022263     -0.014832      0.015597
      0.73224     -1.93532      8.22561        -0.020777     -0.032593     -0.029437
      0.75744     -1.94185     11.43865         0.016094      0.029212      0.041905
      0.88222     -4.99719      8.30564         0.019806     -0.001021     -0.002257
      2.08962      0.23555      3.39814         0.008619      0.002844     -0.086111
      4.92738      1.87910      6.46665         0.048393     -0.019639     -0.000194
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26469247 eV

  ML energy  without entropy=     -319.26469247  ML energy(sigma->0) =     -319.26469247

      MLFF:  cpu time      0.0106: real time      0.0233
     LOOP+:  cpu time      0.0106: real time      0.0233

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.08658845


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      465  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.44100   -14.14224   -13.41986     1.08611    -1.03710    -0.31393
  in kB     -28.75677   -28.16185   -26.72335     2.16279    -2.06521    -0.62513
  external pressure =      -27.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.58 kB
  Total+kin. 34393.129  371859.346  446313.277  -44942.318  382385.974  -57654.208
  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)
 -----------------------------------------------------------------------------------
      2.12361      0.22896      6.50555         0.004189     -0.000131      0.000328
      0.32865     -4.15966      4.76456        -0.013430     -0.009099      0.004797
      1.21948     -2.36627      4.80125        -0.000312      0.001198      0.001123
      0.26467     -1.99008      5.17170        -0.002378      0.002586     -0.003529
      1.42238     -2.43652      3.73436         0.003120      0.001266      0.002289
      1.96668     -2.68527      5.52403        -0.003727      0.003160      0.004502
     -5.02483     -1.76463      9.71823         0.000817     -0.000088      0.000971
     -4.20726     -3.37782      7.78749         0.001196      0.001209      0.001793
     -3.33723     -0.86615      7.87144         0.000836      0.002367      0.001723
     -1.75891      0.13255      9.79272         0.001231      0.000767     -0.001292
     -1.74538      1.34414      2.42828        -0.001754      0.000201     -0.002031
     -1.71681      1.12198      7.34689        -0.000030     -0.000025      0.000875
     -1.04490      1.90071      4.89652         0.001051     -0.001995     -0.000701
     -0.78866      3.52225      6.97017         0.000669      0.001569     -0.000356
     -0.73939     -1.33950      7.78824         0.000288      0.001555     -0.000433
     -0.52713     -1.04503     11.89943         0.000063      0.000250     -0.001501
     -4.46799      1.93475      9.64363         0.011568      0.009988      0.002778
      0.72644     -3.49387      7.69271         0.000796      0.002920     -0.001393
      0.84464      5.57134      6.66134        -0.000113     -0.000904     -0.000270
      0.77271      1.10398      3.07818         0.003509     -0.004337     -0.000150
      0.88473     -1.86617      9.83301        -0.003415     -0.000296     -0.004048
      0.87897      1.42824      6.69102         0.003363     -0.002691      0.001217
      1.47898     -4.92130      9.80552        -0.001221      0.000990     -0.000810
      1.92662     -1.14764      7.53058         0.002379      0.001433     -0.002666
      1.94879     -0.51486      4.85049        -0.000293     -0.000246      0.005660
     -2.08956      1.05625     12.22714        -0.001067      0.000368     -0.002340
     -5.85415     -1.32518      7.24283        -0.000305     -0.003863     -0.000089
     -1.75177      5.95738      7.16785         0.001213      0.000017      0.001364
      3.38493      1.20190      3.38264        -0.001540     -0.002780     -0.001227
      3.69371      0.89899      6.61203        -0.007068     -0.006378      0.000121
      4.54420      3.39237      6.99087        -0.000150      0.000288     -0.001374
     -4.60401     -1.83916      8.14871        -0.002911     -0.001585     -0.004947
     -1.87280     -0.25023      8.20236        -0.001739     -0.001116     -0.001808
     -1.86851     -0.30547     11.36374         0.002951     -0.001014      0.000913
     -0.66473      5.03195      6.38708        -0.002456     -0.000514     -0.001513
     -0.60737      1.96331      6.47372        -0.002533     -0.000767     -0.003013
     -0.56895      1.96958      3.34340        -0.002848      0.000883     -0.003224
      0.73184     -1.93589      8.22461        -0.001588     -0.002043      0.003887
      0.75725     -1.94120     11.43916         0.003353     -0.000920      0.004517
      0.88240     -4.99734      8.30517         0.002092      0.001628      0.001972
      2.09005      0.23538      3.39677        -0.001927      0.002286     -0.004640
      4.92792      1.87847      6.46611         0.008122      0.003860      0.002526
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26510051 eV

  ML energy  without entropy=     -319.26510051  ML energy(sigma->0) =     -319.26510051

      MLFF:  cpu time      0.0101: real time      0.0139
     LOOP+:  cpu time      0.0101: real time      0.0139

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.01691586


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      466  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.46845   -14.16899   -13.43723     1.05273    -1.05478    -0.31911
  in kB     -28.81144   -28.21512   -26.75795     2.09633    -2.10042    -0.63545
  external pressure =      -27.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.54 kB
  Total+kin. 34393.074  371859.293  446313.242  -44942.384  382385.938  -57654.219
  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)
 -----------------------------------------------------------------------------------
      2.12361      0.22893      6.50492         0.004209     -0.000778     -0.007715
      0.32935     -4.15655      4.76507        -0.000937      0.035435      0.010802
      1.21628     -2.37424      4.80094        -0.043169     -0.097724      0.000167
      0.26464     -1.99012      5.17162        -0.003070      0.004289     -0.003477
      1.42236     -2.43669      3.73407         0.002004     -0.001906      0.000026
      1.96651     -2.68573      5.52404        -0.006192     -0.001281      0.005008
     -5.02482     -1.76458      9.71826         0.001011      0.000672      0.001266
     -4.20728     -3.37779      7.78749         0.001050      0.001600      0.001575
     -3.33729     -0.86602      7.87151         0.000252      0.003700      0.002483
     -1.75899      0.13267      9.79273         0.000686      0.001873     -0.001237
     -1.74536      1.34419      2.42829        -0.001504      0.000739     -0.001968
     -1.71692      1.12211      7.34699        -0.001371      0.001251      0.002044
     -1.04491      1.90070      4.89651         0.000915     -0.002097     -0.000753
     -0.78875      3.52224      6.97018        -0.000324      0.001472     -0.000314
     -0.73941     -1.33953      7.78824         0.000035      0.001004     -0.000736
     -0.52711     -1.04502     11.89942         0.000317      0.000353     -0.001493
     -4.46602      1.93643      9.64374         0.034649      0.026750      0.001985
      0.72649     -3.49383      7.69250         0.001429      0.003351     -0.003632
      0.84465      5.57132      6.66133         0.000080     -0.001111     -0.000518
      0.77271      1.10414      3.07775         0.003609     -0.002667     -0.005095
      0.88472     -1.86618      9.83301        -0.003571     -0.000413     -0.004002
      0.87894      1.42837      6.69137         0.003047     -0.001230      0.005315
      1.47901     -4.92125      9.80551        -0.000860      0.001563     -0.001063
      1.92662     -1.14763      7.53054         0.002438      0.000982     -0.003615
      1.94943     -0.51240      4.85070         0.008333      0.029115      0.007976
     -2.08954      1.05634     12.22701        -0.000665      0.001338     -0.003816
     -5.85415     -1.32515      7.24285        -0.000192     -0.003474      0.000087
     -1.75185      5.95732      7.16808         0.000506     -0.000376      0.003425
      3.38507      1.20220      3.38196        -0.000076      0.001147     -0.010097
      3.69380      0.89905      6.61237        -0.005986     -0.005663      0.004201
      4.54423      3.39240      6.99088         0.000292      0.000663     -0.001285
     -4.60402     -1.83918      8.14874        -0.002971     -0.001859     -0.004631
     -1.87278     -0.25022      8.20236        -0.001394     -0.001240     -0.001880
     -1.86851     -0.30550     11.36377         0.003016     -0.001469      0.001270
     -0.66482      5.03203      6.38719        -0.003385      0.000384     -0.000261
     -0.60727      1.96328      6.47370        -0.001400     -0.001004     -0.003137
     -0.56883      1.96953      3.34338        -0.001371      0.000148     -0.003439
      0.73191     -1.93580      8.22462        -0.000826     -0.001088      0.003935
      0.75726     -1.94120     11.43917         0.003569     -0.000988      0.004652
      0.88236     -4.99735      8.30517         0.001566      0.001397      0.001970
      2.09008      0.23552      3.39740        -0.001503      0.003760      0.003154
      4.92789      1.87844      6.46614         0.007752      0.003381      0.002822
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26571806 eV

  ML energy  without entropy=     -319.26571806  ML energy(sigma->0) =     -319.26571806

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10683433
    curvature along the dimer direction:  -12.5788
    trial alpha (deg):    2.3340


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      467  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.49487   -14.19250   -13.43939     1.02520    -1.05531    -0.32032
  in kB     -28.86405   -28.26194   -26.76225     2.04151    -2.10147    -0.63785
  external pressure =      -27.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283670.95 kB
  total pressure  = 283642.99 kB
  Total+kin. 31810.498  378340.154  440778.303  -37052.108  384334.841  -49014.408
  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)
 -----------------------------------------------------------------------------------
      2.12361      0.22892      6.50492         0.004139     -0.000890     -0.008024
      0.32950     -4.15634      4.76505        -0.035612      0.001835      0.010641
      1.21618     -2.37418      4.80106        -0.039385     -0.099774     -0.004834
      0.26463     -1.99003      5.17166        -0.005603      0.005103     -0.002321
      1.42232     -2.43673      3.73413         0.001337     -0.001133      0.002372
      1.96650     -2.68567      5.52405        -0.006470     -0.001221      0.005616
     -5.02482     -1.76458      9.71825         0.001025      0.000500      0.001209
     -4.20727     -3.37779      7.78748         0.001020      0.001509      0.001601
     -3.33728     -0.86603      7.87150         0.000410      0.003803      0.002461
     -1.75897      0.13265      9.79273         0.000784      0.001934     -0.001258
     -1.74536      1.34418      2.42829        -0.001456      0.000729     -0.001944
     -1.71692      1.12209      7.34699        -0.001431      0.001405      0.002140
     -1.04491      1.90070      4.89651         0.000850     -0.002048     -0.000646
     -0.78875      3.52224      6.97018        -0.000539      0.001374     -0.000031
     -0.73941     -1.33954      7.78823        -0.000019      0.001044     -0.000761
     -0.52711     -1.04502     11.89942         0.000314      0.000381     -0.001473
     -4.46609      1.93625      9.64365         0.068909      0.060216      0.002769
      0.72649     -3.49383      7.69252         0.001483      0.003340     -0.003904
      0.84465      5.57132      6.66133         0.000187     -0.001109     -0.000490
      0.77271      1.10413      3.07777         0.003242     -0.002462     -0.005065
      0.88472     -1.86618      9.83301        -0.003579     -0.000366     -0.004027
      0.87894      1.42836      6.69136         0.002882     -0.001153      0.005342
      1.47901     -4.92125      9.80551        -0.000834      0.001527     -0.001122
      1.92662     -1.14765      7.53052         0.002350      0.000976     -0.003419
      1.94945     -0.51247      4.85069         0.008499      0.030248      0.008076
     -2.08953      1.05634     12.22701        -0.000653      0.001451     -0.003870
     -5.85415     -1.32515      7.24285        -0.000218     -0.003541      0.000046
     -1.75184      5.95733      7.16805         0.000346     -0.000572      0.003592
      3.38506      1.20220      3.38195         0.000403      0.001329     -0.009976
      3.69380      0.89905      6.61236        -0.005950     -0.005659      0.004216
      4.54423      3.39240      6.99088         0.000310      0.000659     -0.001306
     -4.60402     -1.83918      8.14873        -0.002989     -0.001861     -0.004617
     -1.87278     -0.25023      8.20235        -0.001495     -0.001365     -0.001891
     -1.86851     -0.30550     11.36377         0.002948     -0.001663      0.001246
     -0.66481      5.03202      6.38719        -0.003279      0.000681     -0.000506
     -0.60727      1.96329      6.47370        -0.000996     -0.001375     -0.003509
     -0.56883      1.96952      3.34338        -0.001160      0.000066     -0.003508
      0.73190     -1.93581      8.22462        -0.000646     -0.000901      0.004055
      0.75726     -1.94120     11.43917         0.003617     -0.001003      0.004664
      0.88236     -4.99735      8.30517         0.001190      0.001113      0.002072
      2.09008      0.23551      3.39739        -0.001634      0.003450      0.003490
      4.92789      1.87843      6.46614         0.007704      0.003425      0.002893
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26570440 eV

  ML energy  without entropy=     -319.26570440  ML energy(sigma->0) =     -319.26570440

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10737559
    alpha smaller than MINROT, no rotation 


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      468  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.29110   -14.00665   -13.50106     1.11571    -0.95805    -0.14042
  in kB     -28.45828   -27.89185   -26.88505     2.22174    -1.90780    -0.27961
  external pressure =      -27.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.72 kB
  Total+kin. 34393.427  371859.616  446313.115  -44942.259  382386.131  -57653.863
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12382      0.22897      6.50570        -0.022139     -0.004693     -0.001899
      0.32782     -4.16004      4.76492         0.169251      0.166728      0.008247
      1.21929     -2.36647      4.80142        -0.004606      0.021112      0.003362
      0.26429     -1.98964      5.17148         0.003315     -0.002914     -0.007005
      1.42267     -2.43646      3.73453         0.001228     -0.002236      0.005838
      1.96620     -2.68484      5.52463        -0.002407     -0.002728      0.005744
     -5.02504     -1.76466      9.71922         0.007081     -0.000301     -0.054193
     -4.20691     -3.37799      7.78728        -0.008123     -0.003909      0.006268
     -3.33642     -0.86580      7.87136        -0.051815     -0.024735      0.000898
     -1.75880      0.13220      9.79265         0.001420      0.006626      0.003580
     -1.74546      1.34442      2.42797         0.020239     -0.013237      0.010471
     -1.71657      1.12178      7.34654        -0.009609      0.007818      0.002122
     -1.04469      1.90061      4.89679        -0.007388     -0.004863     -0.022979
     -0.78842      3.52248      6.96959        -0.004791     -0.030344      0.014441
     -0.73962     -1.33924      7.78834         0.010666     -0.008598     -0.008197
     -0.52772     -1.04463     11.89927         0.034593     -0.015142      0.008260
     -4.46694      1.93562      9.64396        -0.169859     -0.166348     -0.001864
      0.72647     -3.49375      7.69310        -0.001874     -0.017942     -0.016533
      0.84457      5.57132      6.66102         0.006367      0.006548      0.006763
      0.77342      1.10345      3.07807        -0.056466      0.029825     -0.005293
      0.88460     -1.86635      9.83227        -0.006093     -0.001816      0.056570
      0.87908      1.42800      6.69097        -0.026074      0.012566      0.000023
      1.47871     -4.92092      9.80454         0.009437     -0.002458      0.044216
      1.92715     -1.14719      7.53059        -0.031546     -0.034204      0.021601
      1.94875     -0.51503      4.85172         0.001928      0.014957     -0.074727
     -2.08971      1.05631     12.22713         0.004491      0.002881     -0.004972
     -5.85423     -1.32549      7.24267         0.005945      0.013003      0.003280
     -1.75150      5.95733      7.16804        -0.010670     -0.008114     -0.005060
      3.38481      1.20176      3.38261         0.020414      0.008401     -0.006464
      3.69255      0.89814      6.61211         0.107298      0.065119     -0.006691
      4.54385      3.39242      6.99124         0.011143     -0.006940     -0.009444
     -4.60448     -1.83921      8.14805         0.040661      0.008379      0.054983
     -1.87257     -0.24991      8.20212         0.001431     -0.007686      0.016535
     -1.86837     -0.30521     11.36401        -0.023137     -0.006960     -0.023328
     -0.66496      5.03179      6.38816         0.022311      0.007943     -0.040917
     -0.60788      1.96308      6.47361         0.041910      0.003768      0.011305
     -0.56936      1.96925      3.34370         0.039418      0.002984     -0.008298
      0.73135     -1.93656      8.22413         0.031795      0.048992     -0.002478
      0.75739     -1.94073     11.44002        -0.029067     -0.020205     -0.060558
      0.88276     -4.99731      8.30495        -0.029317     -0.001444     -0.013282
      2.09024      0.23545      3.39516         0.004345     -0.022864      0.098245
      4.92914      1.87829      6.46589        -0.101705     -0.016969     -0.008571
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26427546 eV

  ML energy  without entropy=     -319.26427546  ML energy(sigma->0) =     -319.26427546

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0121

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.23775440


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      469  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.43191   -14.13404   -13.42489     1.08786    -1.03224    -0.30330
  in kB     -28.73867   -28.14551   -26.73337     2.16629    -2.05553    -0.60396
  external pressure =      -27.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.59 kB
  Total+kin. 34393.147  371859.362  446313.267  -44942.314  382385.983  -57654.187
  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)
 -----------------------------------------------------------------------------------
      2.12363      0.22896      6.50556         0.002586     -0.000408      0.000191
      0.32860     -4.15968      4.76458        -0.002305      0.001603      0.005004
      1.21947     -2.36628      4.80126        -0.000575      0.002418      0.001259
      0.26464     -1.99005      5.17168        -0.002031      0.002249     -0.003741
      1.42239     -2.43652      3.73437         0.003004      0.001051      0.002504
      1.96665     -2.68524      5.52406        -0.003644      0.002798      0.004580
     -5.02485     -1.76464      9.71829         0.001204     -0.000102     -0.002416
     -4.20724     -3.37783      7.78748         0.000626      0.000895      0.002067
     -3.33718     -0.86613      7.87143        -0.002390      0.000705      0.001675
     -1.75890      0.13253      9.79272         0.001242      0.001126     -0.000994
     -1.74538      1.34416      2.42826        -0.000413     -0.000620     -0.001269
     -1.71679      1.12197      7.34687        -0.000616      0.000456      0.000951
     -1.04489      1.90070      4.89653         0.000534     -0.002171     -0.002063
     -0.78864      3.52226      6.97014         0.000335     -0.000380      0.000549
     -0.73940     -1.33949      7.78825         0.000922      0.000935     -0.000909
     -0.52716     -1.04500     11.89942         0.002174     -0.000690     -0.000905
     -4.46792      1.93481      9.64365         0.000520     -0.000743      0.002496
      0.72644     -3.49386      7.69274         0.000632      0.001647     -0.002319
      0.84464      5.57134      6.66132         0.000285     -0.000448      0.000161
      0.77275      1.10395      3.07817        -0.000163     -0.002245     -0.000464
      0.88473     -1.86618      9.83296        -0.003581     -0.000390     -0.000325
      0.87898      1.42822      6.69102         0.001559     -0.001756      0.001144
      1.47896     -4.92127      9.80546        -0.000570      0.000779      0.001941
      1.92665     -1.14761      7.53058         0.000297     -0.000751     -0.001177
      1.94878     -0.51487      4.85057        -0.000153      0.000703      0.000714
     -2.08957      1.05626     12.22713        -0.000727      0.000522     -0.002500
     -5.85416     -1.32520      7.24282         0.000076     -0.002832      0.000117
     -1.75176      5.95738      7.16787         0.000486     -0.000478      0.000973
      3.38492      1.20189      3.38264        -0.000195     -0.002095     -0.001549
      3.69364      0.89894      6.61204        -0.000052     -0.001983     -0.000300
      4.54418      3.39237      6.99089         0.000541     -0.000156     -0.001868
     -4.60404     -1.83917      8.14867        -0.000246     -0.000970     -0.001271
     -1.87279     -0.25021      8.20234        -0.001546     -0.001519     -0.000686
     -1.86850     -0.30545     11.36376         0.001356     -0.001380     -0.000569
     -0.66475      5.03194      6.38715        -0.000941      0.000001     -0.003924
     -0.60740      1.96330      6.47371         0.000189     -0.000491     -0.002137
     -0.56897      1.96956      3.34342        -0.000256      0.001009     -0.003536
      0.73181     -1.93593      8.22458         0.000462      0.001080      0.003492
      0.75726     -1.94117     11.43922         0.001374     -0.002098      0.000522
      0.88243     -4.99734      8.30515         0.000170      0.001440      0.001042
      2.09007      0.23539      3.39667        -0.001550      0.000727      0.001684
      4.92799      1.87846      6.46610         0.001380      0.002562      0.001855
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26510401 eV

  ML energy  without entropy=     -319.26510401  ML energy(sigma->0) =     -319.26510401

      MLFF:  cpu time      0.0117: real time      0.0120
     LOOP+:  cpu time      0.0117: real time      0.0120

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.00648749


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      470  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.45940   -14.16077   -13.44231     1.05450    -1.04989    -0.30846
  in kB     -28.79343   -28.19874   -26.76805     2.09986    -2.09067    -0.61424
  external pressure =      -27.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.54 kB
  Total+kin. 34393.092  371859.309  446313.232  -44942.381  382385.948  -57654.198
  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)
 -----------------------------------------------------------------------------------
      2.12362      0.22893      6.50493         0.002608     -0.001051     -0.007844
      0.32930     -4.15658      4.76509         0.010173      0.046157      0.011013
      1.21627     -2.37425      4.80095        -0.043435     -0.096505      0.000299
      0.26462     -1.99009      5.17160        -0.002718      0.003946     -0.003692
      1.42238     -2.43668      3.73408         0.001886     -0.002124      0.000247
      1.96648     -2.68570      5.52408        -0.006112     -0.001638      0.005083
     -5.02484     -1.76458      9.71832         0.001399      0.000658     -0.002122
     -4.20726     -3.37780      7.78747         0.000481      0.001286      0.001849
     -3.33724     -0.86599      7.87151        -0.002974      0.002038      0.002434
     -1.75898      0.13265      9.79273         0.000698      0.002232     -0.000938
     -1.74536      1.34420      2.42827        -0.000163     -0.000081     -0.001206
     -1.71691      1.12209      7.34697        -0.001957      0.001732      0.002119
     -1.04490      1.90069      4.89653         0.000398     -0.002272     -0.002116
     -0.78874      3.52225      6.97015        -0.000658     -0.000477      0.000590
     -0.73942     -1.33951      7.78825         0.000668      0.000384     -0.001211
     -0.52715     -1.04499     11.89941         0.002428     -0.000588     -0.000897
     -4.46596      1.93648      9.64376         0.023614      0.015995      0.001698
      0.72650     -3.49382      7.69252         0.001265      0.002078     -0.004557
      0.84465      5.57132      6.66131         0.000478     -0.000654     -0.000087
      0.77275      1.10411      3.07774        -0.000062     -0.000576     -0.005409
      0.88471     -1.86619      9.83297        -0.003737     -0.000508     -0.000279
      0.87895      1.42836      6.69137         0.001241     -0.000294      0.005242
      1.47900     -4.92123      9.80545        -0.000209      0.001352      0.001688
      1.92665     -1.14761      7.53054         0.000356     -0.001200     -0.002125
      1.94943     -0.51241      4.85078         0.008476      0.030078      0.002993
     -2.08955      1.05635     12.22701        -0.000325      0.001492     -0.003976
     -5.85415     -1.32517      7.24284         0.000189     -0.002443      0.000293
     -1.75183      5.95732      7.16809        -0.000222     -0.000865      0.003039
      3.38507      1.20219      3.38195         0.001269      0.001832     -0.010417
      3.69373      0.89899      6.61237         0.001033     -0.001266      0.003781
      4.54421      3.39240      6.99090         0.000983      0.000220     -0.001779
     -4.60405     -1.83918      8.14870        -0.000306     -0.001244     -0.000954
     -1.87276     -0.25020      8.20234        -0.001200     -0.001644     -0.000759
     -1.86850     -0.30549     11.36379         0.001422     -0.001836     -0.000212
     -0.66483      5.03202      6.38726        -0.001870      0.000899     -0.002672
     -0.60730      1.96327      6.47369         0.001323     -0.000729     -0.002260
     -0.56885      1.96951      3.34340         0.001223      0.000272     -0.003752
      0.73188     -1.93584      8.22459         0.001226      0.002035      0.003540
      0.75727     -1.94117     11.43923         0.001590     -0.002166      0.000657
      0.88238     -4.99735      8.30516        -0.000356      0.001208      0.001040
      2.09009      0.23553      3.39730        -0.001129      0.002185      0.009505
      4.92796      1.87842      6.46613         0.001007      0.002081      0.002153
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26572271 eV

  ML energy  without entropy=     -319.26572271  ML energy(sigma->0) =     -319.26572271

      MLFF:  cpu time      0.0099: real time      0.0145
     LOOP+:  cpu time      0.0099: real time      0.0145

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10582935
    curvature along the dimer direction:  -12.5797
    trial alpha (deg):    2.3368


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      471  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.48587   -14.18430   -13.44439     1.02695    -1.05047    -0.30968
  in kB     -28.84613   -28.24559   -26.77220     2.04499    -2.09184    -0.61668
  external pressure =      -27.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283679.00 kB
  total pressure  = 283651.04 kB
  Total+kin. 31840.509  378372.428  440740.192  -37054.262  384319.274  -49004.920
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12362      0.22892      6.50493         0.002535     -0.001167     -0.008167
      0.32945     -4.15636      4.76507        -0.024558      0.012499      0.010851
      1.21617     -2.37419      4.80107        -0.039652     -0.098567     -0.004694
      0.26460     -1.99000      5.17165        -0.005259      0.004768     -0.002533
      1.42234     -2.43673      3.73414         0.001221     -0.001350      0.002579
      1.96647     -2.68565      5.52409        -0.006388     -0.001576      0.005691
     -5.02483     -1.76458      9.71832         0.001412      0.000486     -0.002178
     -4.20725     -3.37780      7.78747         0.000450      0.001196      0.001875
     -3.33723     -0.86601      7.87150        -0.002817      0.002141      0.002413
     -1.75896      0.13263      9.79273         0.000796      0.002292     -0.000960
     -1.74536      1.34420      2.42827        -0.000118     -0.000092     -0.001183
     -1.71690      1.12208      7.34697        -0.002016      0.001885      0.002216
     -1.04490      1.90069      4.89653         0.000333     -0.002224     -0.002006
     -0.78873      3.52225      6.97014        -0.000873     -0.000578      0.000874
     -0.73942     -1.33952      7.78824         0.000618      0.000423     -0.001237
     -0.52715     -1.04499     11.89941         0.002426     -0.000560     -0.000877
     -4.46602      1.93631      9.64367         0.057933      0.049520      0.002484
      0.72649     -3.49382      7.69254         0.001320      0.002069     -0.004831
      0.84465      5.57132      6.66131         0.000585     -0.000653     -0.000059
      0.77276      1.10409      3.07776        -0.000428     -0.000372     -0.005376
      0.88471     -1.86619      9.83297        -0.003744     -0.000460     -0.000307
      0.87895      1.42835      6.69136         0.001084     -0.000222      0.005269
      1.47899     -4.92123      9.80545        -0.000183      0.001316      0.001633
      1.92665     -1.14763      7.53052         0.000271     -0.001204     -0.001935
      1.94945     -0.51247      4.85076         0.008638      0.031185      0.003182
     -2.08954      1.05634     12.22701        -0.000312      0.001604     -0.004031
     -5.85415     -1.32517      7.24284         0.000162     -0.002510      0.000252
     -1.75182      5.95733      7.16806        -0.000376     -0.001071      0.003198
      3.38505      1.20219      3.38195         0.001745      0.002011     -0.010295
      3.69373      0.89899      6.61237         0.001058     -0.001270      0.003797
      4.54421      3.39240      6.99090         0.001001      0.000213     -0.001800
     -4.60405     -1.83918      8.14869        -0.000322     -0.001247     -0.000941
     -1.87276     -0.25021      8.20234        -0.001302     -0.001768     -0.000768
     -1.86850     -0.30549     11.36379         0.001353     -0.002028     -0.000237
     -0.66483      5.03201      6.38725        -0.001771      0.001204     -0.002913
     -0.60730      1.96328      6.47370         0.001721     -0.001096     -0.002635
     -0.56885      1.96950      3.34340         0.001439      0.000189     -0.003821
      0.73187     -1.93585      8.22459         0.001399      0.002219      0.003665
      0.75727     -1.94117     11.43923         0.001638     -0.002181      0.000669
      0.88238     -4.99735      8.30516        -0.000739      0.000920      0.001143
      2.09009      0.23551      3.39729        -0.001250      0.001922      0.009771
      4.92796      1.87842      6.46612         0.000972      0.002135      0.002220
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26571548 eV

  ML energy  without entropy=     -319.26571548  ML energy(sigma->0) =     -319.26571548

      MLFF:  cpu time      0.0098: real time      0.0149
     LOOP+:  cpu time      0.0098: real time      0.0149

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10634736
    alpha smaller than MINROT, no rotation 


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      472  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.51568   -14.17865   -13.33594     1.05928    -1.06167    -0.32810
  in kB     -28.90549   -28.23435   -26.55623     2.10938    -2.11414    -0.65336
  external pressure =      -27.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.57 kB
  Total+kin. 34392.980  371859.273  446313.444  -44942.371  382385.925  -57654.237
  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)
 -----------------------------------------------------------------------------------
      2.12417      0.22886      6.50552        -0.002601     -0.003490      0.002404
      0.32841     -4.15899      4.76568        -0.067143     -0.061423      0.000531
      1.21927     -2.36594      4.80148         0.001328     -0.008907      0.003817
      0.26430     -1.98968      5.17085        -0.006558      0.006553      0.000376
      1.42301     -2.43629      3.73490         0.004059     -0.000979     -0.003557
      1.96594     -2.68475      5.52494        -0.004720      0.005467      0.003990
     -5.02447     -1.76465      9.71729        -0.010053     -0.000293      0.024672
     -4.20723     -3.37755      7.78807         0.008717     -0.010208     -0.011049
     -3.33810     -0.86610      7.87188         0.026175      0.013195     -0.003853
     -1.75865      0.13295      9.79250        -0.000383     -0.008892      0.002202
     -1.74545      1.34390      2.42808         0.001175      0.006731     -0.000310
     -1.71705      1.12217      7.34725         0.007710     -0.003608     -0.007510
     -1.04484      1.90021      4.89591         0.005486      0.002262      0.001893
     -0.78866      3.52207      6.97051         0.003143      0.017053     -0.019067
     -0.73908     -1.33937      7.78799        -0.007378      0.003247      0.004753
     -0.52638     -1.04534     11.89926        -0.016634      0.006722     -0.002708
     -4.46814      1.93434      9.64413         0.067471      0.065095      0.005184
      0.72658     -3.49350      7.69200         0.001654      0.000911      0.017500
      0.84474      5.57123      6.66149        -0.006310     -0.006305     -0.009022
      0.77242      1.10362      3.07808         0.000488      0.002985     -0.002609
      0.88390     -1.86620      9.83318         0.005333     -0.000694      0.003414
      0.87931      1.42790      6.69133        -0.006175      0.002067     -0.003242
      1.47894     -4.92124      9.80635        -0.003827      0.005388     -0.031292
      1.92650     -1.14798      7.53028         0.009933      0.008513      0.000594
      1.94879     -0.51452      4.85025        -0.002409     -0.008461      0.036039
     -2.08969      1.05637     12.22652        -0.006738      0.002944      0.009662
     -5.85411     -1.32577      7.24292        -0.003365     -0.005422     -0.006980
     -1.75175      5.95728      7.16804         0.007440      0.001551      0.000099
      3.38493      1.20144      3.38225         0.006945      0.008292      0.005095
      3.69411      0.89880      6.61195        -0.006188     -0.001765      0.003170
      4.54445      3.39231      6.99028        -0.008199      0.003008      0.014509
     -4.60391     -1.83939      8.14863        -0.014378      0.006744     -0.021125
     -1.87326     -0.25072      8.20227         0.009929      0.016288     -0.006905
     -1.86823     -0.30590     11.36351         0.005068      0.010158      0.006914
     -0.66489      5.03201      6.38575        -0.004432     -0.003381      0.048024
     -0.60714      1.96327      6.47323        -0.009251     -0.010880      0.008652
     -0.56886      1.96994      3.34243        -0.006160     -0.018437      0.020604
      0.73213     -1.93538      8.22564        -0.013279     -0.018988     -0.040678
      0.75753     -1.94188     11.43899         0.002826      0.026584      0.017048
      0.88232     -4.99699      8.30550         0.008985     -0.007335     -0.008838
      2.08961      0.23554      3.39777         0.014735     -0.008994     -0.054992
      4.92783      1.87916      6.46665         0.007580     -0.033295     -0.007406
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26486556 eV

  ML energy  without entropy=     -319.26486556  ML energy(sigma->0) =     -319.26486556

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.09389695


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      473  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.44289   -14.13993   -13.41327     1.08412    -1.03608    -0.30653
  in kB     -28.76053   -28.15725   -26.71024     2.15884    -2.06317    -0.61040
  external pressure =      -27.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.59 kB
  Total+kin. 34393.125  371859.350  446313.290  -44942.322  382385.976  -57654.194
  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)
 -----------------------------------------------------------------------------------
      2.12370      0.22895      6.50555         0.001907     -0.000811      0.000481
      0.32858     -4.15959      4.76472        -0.010814     -0.006656      0.004423
      1.21944     -2.36624      4.80129        -0.000326      0.000935      0.001593
      0.26460     -1.99000      5.17157        -0.002625      0.002812     -0.003201
      1.42247     -2.43649      3.73444         0.003142      0.000785      0.001709
      1.96656     -2.68518      5.52418        -0.003784      0.003147      0.004504
     -5.02480     -1.76464      9.71816        -0.000266     -0.000127      0.001125
     -4.20723     -3.37780      7.78756         0.001684     -0.000557      0.000349
     -3.33730     -0.86613      7.87149         0.001347      0.002336      0.000952
     -1.75887      0.13258      9.79269         0.001029     -0.000185     -0.000575
     -1.74539      1.34412      2.42824        -0.000205      0.000342     -0.001144
     -1.71683      1.12199      7.34692         0.000477     -0.000074     -0.000158
     -1.04488      1.90064      4.89645         0.001183     -0.001591     -0.001546
     -0.78865      3.52224      6.97019         0.000703      0.001908     -0.002019
     -0.73936     -1.33947      7.78821        -0.000165      0.001238     -0.000168
     -0.52706     -1.04505     11.89940        -0.000290      0.000282     -0.001142
     -4.46795      1.93474      9.64371         0.009305      0.007885      0.002843
      0.72646     -3.49381      7.69264         0.000766      0.001552      0.000276
      0.84465      5.57133      6.66135        -0.000579     -0.001215     -0.001041
      0.77271      1.10390      3.07816        -0.000078     -0.001560     -0.000745
      0.88462     -1.86618      9.83299        -0.002412     -0.000431      0.000157
      0.87902      1.42818      6.69106         0.000546     -0.001255      0.000570
      1.47896     -4.92127      9.80558        -0.000998      0.001382     -0.002413
      1.92663     -1.14766      7.53054         0.001560      0.000463     -0.000946
      1.94878     -0.51482      4.85053        -0.000448     -0.000488      0.005325
     -2.08959      1.05627     12.22705        -0.001517      0.000840     -0.000906
     -5.85415     -1.32527      7.24284        -0.000375     -0.003171     -0.000811
     -1.75175      5.95736      7.16789         0.001398     -0.000208      0.000864
      3.38493      1.20183      3.38259         0.000741     -0.000734     -0.000679
      3.69370      0.89892      6.61203        -0.000856     -0.001955      0.000155
      4.54421      3.39236      6.99081        -0.000600      0.000251      0.000272
     -4.60402     -1.83920      8.14866        -0.002094      0.000042     -0.003862
     -1.87285     -0.25028      8.20233        -0.000043      0.000813     -0.001502
     -1.86847     -0.30551     11.36373         0.001843      0.000130      0.000412
     -0.66477      5.03195      6.38696        -0.001402     -0.000445      0.002873
     -0.60736      1.96330      6.47365        -0.001049     -0.001855     -0.000724
     -0.56896      1.96961      3.34329        -0.001030     -0.001534     -0.000372
      0.73185     -1.93585      8.22472        -0.001338     -0.001553     -0.002279
      0.75729     -1.94126     11.43919         0.001563      0.001653      0.002684
      0.88241     -4.99729      8.30520         0.001328      0.000290     -0.000251
      2.09001      0.23541      3.39681         0.000582     -0.000563     -0.005727
      4.92797      1.87855      6.46617         0.002189     -0.002121      0.000643
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26510953 eV

  ML energy  without entropy=     -319.26510953  ML energy(sigma->0) =     -319.26510953

      MLFF:  cpu time      0.0116: real time      0.0119
     LOOP+:  cpu time      0.0116: real time      0.0119

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.01344598


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      474  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.47040   -14.16671   -13.43065     1.05072    -1.05375    -0.31171
  in kB     -28.81532   -28.21057   -26.74484     2.09233    -2.09835    -0.62071
  external pressure =      -27.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.54 kB
  Total+kin. 34393.070  371859.297  446313.255  -44942.388  382385.941  -57654.204
  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)
 -----------------------------------------------------------------------------------
      2.12369      0.22892      6.50493         0.001929     -0.001455     -0.007559
      0.32928     -4.15649      4.76523         0.001669      0.037861      0.010412
      1.21624     -2.37421      4.80098        -0.043194     -0.097995      0.000645
      0.26457     -1.99004      5.17150        -0.003310      0.004518     -0.003150
      1.42246     -2.43665      3.73415         0.002023     -0.002388     -0.000543
      1.96639     -2.68564      5.52419        -0.006252     -0.001289      0.005008
     -5.02479     -1.76458      9.71819        -0.000071      0.000633      0.001421
     -4.20726     -3.37776      7.78755         0.001539     -0.000166      0.000131
     -3.33736     -0.86599      7.87157         0.000763      0.003668      0.001711
     -1.75895      0.13271      9.79270         0.000485      0.000920     -0.000519
     -1.74537      1.34417      2.42825         0.000045      0.000880     -0.001081
     -1.71694      1.12212      7.34702        -0.000864      0.001200      0.001011
     -1.04489      1.90063      4.89645         0.001047     -0.001692     -0.001598
     -0.78874      3.52223      6.97020        -0.000290      0.001811     -0.001978
     -0.73938     -1.33950      7.78822        -0.000419      0.000687     -0.000470
     -0.52705     -1.04504     11.89939        -0.000036      0.000384     -0.001133
     -4.46599      1.93642      9.64383         0.032405      0.024669      0.002055
      0.72651     -3.49377      7.69242         0.001398      0.001983     -0.001963
      0.84466      5.57131      6.66133        -0.000385     -0.001421     -0.001289
      0.77271      1.10406      3.07773         0.000026      0.000107     -0.005691
      0.88460     -1.86620      9.83300        -0.002569     -0.000548      0.000203
      0.87899      1.42831      6.69141         0.000227      0.000206      0.004668
      1.47899     -4.92122      9.80556        -0.000637      0.001956     -0.002665
      1.92663     -1.14766      7.53050         0.001619      0.000012     -0.001895
      1.94943     -0.51237      4.85073         0.008179      0.028871      0.007637
     -2.08956      1.05636     12.22692        -0.001115      0.001811     -0.002382
     -5.85414     -1.32524      7.24285        -0.000262     -0.002782     -0.000635
     -1.75183      5.95730      7.16811         0.000691     -0.000603      0.002923
      3.38507      1.20213      3.38190         0.002207      0.003193     -0.009549
      3.69379      0.89898      6.61236         0.000227     -0.001239      0.004235
      4.54425      3.39240      6.99082        -0.000158      0.000625      0.000360
     -4.60403     -1.83921      8.14869        -0.002154     -0.000232     -0.003545
     -1.87283     -0.25027      8.20233         0.000301      0.000689     -0.001574
     -1.86847     -0.30555     11.36375         0.001909     -0.000325      0.000768
     -0.66485      5.03203      6.38707        -0.002331      0.000452      0.004125
     -0.60726      1.96327      6.47363         0.000087     -0.002093     -0.000847
     -0.56884      1.96956      3.34327         0.000449     -0.002270     -0.000588
      0.73192     -1.93577      8.22473        -0.000575     -0.000596     -0.002232
      0.75731     -1.94127     11.43920         0.001778      0.001585      0.002819
      0.88237     -4.99730      8.30520         0.000799      0.000057     -0.000253
      2.09003      0.23555      3.39744         0.001004      0.000919      0.002067
      4.92794      1.87852      6.46620         0.001817     -0.002601      0.000940
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26573097 eV

  ML energy  without entropy=     -319.26573097  ML energy(sigma->0) =     -319.26573097

      MLFF:  cpu time      0.0116: real time      0.0119
     LOOP+:  cpu time      0.0116: real time      0.0119

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10709448
    curvature along the dimer direction:  -12.5797
    trial alpha (deg):    2.3299


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      475  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.49663   -14.19011   -13.43282     1.02331    -1.05429    -0.31291
  in kB     -28.86755   -28.25718   -26.74917     2.03775    -2.09943    -0.62310
  external pressure =      -27.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283676.65 kB
  total pressure  = 283648.69 kB
  Total+kin. 31808.337  378367.365  440770.374  -37017.034  384351.648  -48963.054
  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)
 -----------------------------------------------------------------------------------
      2.12370      0.22891      6.50492         0.001855     -0.001572     -0.007873
      0.32942     -4.15627      4.76522        -0.032852      0.004407      0.010255
      1.21614     -2.37415      4.80110        -0.039392     -0.100048     -0.004371
      0.26456     -1.98995      5.17154        -0.005863      0.005338     -0.001987
      1.42242     -2.43670      3.73421         0.001355     -0.001614      0.001800
      1.96638     -2.68558      5.52420        -0.006527     -0.001233      0.005620
     -5.02478     -1.76458      9.71818        -0.000057      0.000461      0.001359
     -4.20725     -3.37776      7.78754         0.001509     -0.000257      0.000158
     -3.33735     -0.86601      7.87156         0.000920      0.003772      0.001690
     -1.75893      0.13269      9.79270         0.000582      0.000981     -0.000541
     -1.74537      1.34417      2.42824         0.000094      0.000870     -0.001057
     -1.71694      1.12211      7.34701        -0.000923      0.001356      0.001106
     -1.04489      1.90063      4.89645         0.000984     -0.001645     -0.001493
     -0.78873      3.52223      6.97019        -0.000504      0.001709     -0.001696
     -0.73938     -1.33951      7.78820        -0.000473      0.000728     -0.000495
     -0.52704     -1.04504     11.89939        -0.000038      0.000411     -0.001113
     -4.46605      1.93625      9.64374         0.066511      0.057990      0.002837
      0.72651     -3.49378      7.69244         0.001451      0.001972     -0.002234
      0.84466      5.57131      6.66133        -0.000279     -0.001420     -0.001261
      0.77271      1.10405      3.07775        -0.000357      0.000324     -0.005662
      0.88460     -1.86619      9.83300        -0.002576     -0.000501      0.000177
      0.87899      1.42830      6.69140         0.000071      0.000279      0.004696
      1.47899     -4.92122      9.80556        -0.000613      0.001918     -0.002724
      1.92663     -1.14767      7.53048         0.001534      0.000009     -0.001701
      1.94945     -0.51243      4.85072         0.008345      0.030007      0.007743
     -2.08956      1.05635     12.22693        -0.001104      0.001924     -0.002435
     -5.85414     -1.32524      7.24285        -0.000287     -0.002848     -0.000676
     -1.75182      5.95732      7.16808         0.000529     -0.000789      0.003097
      3.38505      1.20214      3.38189         0.002684      0.003376     -0.009428
      3.69379      0.89898      6.61235         0.000258     -0.001239      0.004252
      4.54425      3.39239      6.99082        -0.000140      0.000623      0.000340
     -4.60403     -1.83921      8.14869        -0.002173     -0.000236     -0.003530
     -1.87282     -0.25028      8.20233         0.000202      0.000562     -0.001585
     -1.86846     -0.30555     11.36375         0.001840     -0.000519      0.000745
     -0.66485      5.03202      6.38707        -0.002224      0.000750      0.003882
     -0.60727      1.96327      6.47363         0.000481     -0.002460     -0.001219
     -0.56884      1.96955      3.34327         0.000660     -0.002354     -0.000656
      0.73191     -1.93578      8.22473        -0.000399     -0.000414     -0.002109
      0.75731     -1.94127     11.43920         0.001826      0.001568      0.002831
      0.88237     -4.99731      8.30520         0.000430     -0.000224     -0.000151
      2.09003      0.23554      3.39744         0.000882      0.000586      0.002400
      4.92794      1.87852      6.46620         0.001776     -0.002552      0.001008
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26571893 eV

  ML energy  without entropy=     -319.26571893  ML energy(sigma->0) =     -319.26571893

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0117: real time      0.0120

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10761237
    alpha smaller than MINROT, no rotation 


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      476  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.52008   -14.17939   -13.32552     1.06013    -1.06453    -0.32968
  in kB     -28.91426   -28.23583   -26.53549     2.11106    -2.11983    -0.65651
  external pressure =      -27.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.57 kB
  Total+kin. 34392.971  371859.272  446313.465  -44942.369  382385.919  -57654.240
  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)
 -----------------------------------------------------------------------------------
      2.12425      0.22884      6.50551        -0.003518     -0.003805      0.002728
      0.32835     -4.15893      4.76584        -0.068674     -0.062975      0.000052
      1.21924     -2.36590      4.80152         0.001435     -0.010042      0.004093
      0.26425     -1.98962      5.17073        -0.007049      0.007048      0.000879
      1.42310     -2.43626      3.73498         0.004156     -0.001344     -0.004268
      1.96584     -2.68467      5.52507        -0.004796      0.005692      0.003982
     -5.02442     -1.76465      9.71716        -0.011490     -0.000287      0.027846
     -4.20722     -3.37751      7.78815         0.009688     -0.011689     -0.012784
     -3.33821     -0.86609      7.87194         0.029362      0.014546     -0.004651
     -1.75861      0.13300      9.79247        -0.000615     -0.010194      0.002666
     -1.74546      1.34386      2.42805         0.001559      0.007540     -0.000092
     -1.71708      1.12220      7.34730         0.008729     -0.004031     -0.008687
     -1.04483      1.90014      4.89583         0.006050      0.002818      0.002566
     -0.78866      3.52205      6.97055         0.003456      0.018675     -0.021536
     -0.73903     -1.33935      7.78795        -0.008439      0.003493      0.005409
     -0.52628     -1.04538     11.89923        -0.018904      0.007664     -0.002763
     -4.46814      1.93430      9.64420         0.069336      0.067020      0.005375
      0.72660     -3.49345      7.69191         0.001750      0.000425      0.020009
      0.84475      5.57122      6.66151        -0.006942     -0.006860     -0.010173
      0.77238      1.10357      3.07807         0.000444      0.003719     -0.002957
      0.88378     -1.86621      9.83321         0.006515     -0.000726      0.003915
      0.87936      1.42785      6.69138        -0.007411      0.002674     -0.003838
      1.47893     -4.92123      9.80645        -0.004170      0.005945     -0.035163
      1.92649     -1.14803      7.53024         0.010929      0.009420      0.001101
      1.94879     -0.51448      4.85023        -0.002669     -0.009498      0.039592
     -2.08971      1.05638     12.22643        -0.007388      0.003155      0.011159
     -5.85410     -1.32585      7.24293        -0.003688     -0.005409     -0.007890
     -1.75175      5.95727      7.16807         0.008158      0.001733     -0.000123
      3.38493      1.20138      3.38219         0.007881      0.009667      0.005918
      3.69417      0.89878      6.61193        -0.006433     -0.001427      0.003616
      4.54449      3.39231      6.99020        -0.009238      0.003278      0.016614
     -4.60390     -1.83942      8.14861        -0.015629      0.007735     -0.022918
     -1.87332     -0.25078      8.20226         0.011562      0.018566     -0.007409
     -1.86818     -0.30596     11.36348         0.005116      0.011623      0.007676
     -0.66491      5.03201      6.38557        -0.004534     -0.003731      0.054201
     -0.60711      1.96326      6.47316        -0.010156     -0.011980      0.010122
     -0.56885      1.96998      3.34230        -0.006634     -0.020816      0.023703
      0.73216     -1.93532      8.22577        -0.014761     -0.021125     -0.046193
      0.75758     -1.94196     11.43897         0.002536      0.029921      0.018586
      0.88231     -4.99695      8.30554         0.009866     -0.008392     -0.010299
      2.08955      0.23556      3.39789         0.016831     -0.010276     -0.061180
      4.92782      1.87924      6.46672         0.007777     -0.037751     -0.008883
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26480156 eV

  ML energy  without entropy=     -319.26480156  ML energy(sigma->0) =     -319.26480156

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.09658134


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      477  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.44318   -14.14008   -13.41295     1.08403    -1.03618    -0.30662
  in kB     -28.76111   -28.15755   -26.70959     2.15867    -2.06338    -0.61057
  external pressure =      -27.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.59 kB
  Total+kin. 34393.124  371859.350  446313.290  -44942.322  382385.976  -57654.194
  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)
 -----------------------------------------------------------------------------------
      2.12370      0.22895      6.50555         0.001887     -0.000822      0.000489
      0.32858     -4.15959      4.76473        -0.011030     -0.006866      0.004407
      1.21944     -2.36624      4.80129        -0.000319      0.000894      0.001602
      0.26460     -1.99000      5.17157        -0.002642      0.002828     -0.003186
      1.42248     -2.43649      3.73444         0.003146      0.000778      0.001687
      1.96655     -2.68517      5.52418        -0.003787      0.003156      0.004502
     -5.02480     -1.76464      9.71815        -0.000307     -0.000127      0.001224
     -4.20723     -3.37779      7.78756         0.001714     -0.000598      0.000300
     -3.33730     -0.86613      7.87149         0.001451      0.002382      0.000931
     -1.75887      0.13258      9.79269         0.001023     -0.000223     -0.000563
     -1.74539      1.34412      2.42824        -0.000198      0.000369     -0.001140
     -1.71683      1.12200      7.34692         0.000508     -0.000089     -0.000190
     -1.04488      1.90064      4.89645         0.001201     -0.001574     -0.001531
     -0.78865      3.52224      6.97019         0.000714      0.001971     -0.002092
     -0.73936     -1.33947      7.78821        -0.000196      0.001246     -0.000147
     -0.52706     -1.04505     11.89940        -0.000359      0.000309     -0.001148
     -4.46795      1.93474      9.64371         0.009529      0.008106      0.002853
      0.72646     -3.49381      7.69264         0.000769      0.001548      0.000349
      0.84465      5.57132      6.66135        -0.000602     -0.001236     -0.001075
      0.77271      1.10390      3.07816        -0.000076     -0.001540     -0.000754
      0.88461     -1.86618      9.83299        -0.002379     -0.000432      0.000171
      0.87902      1.42818      6.69106         0.000516     -0.001241      0.000554
      1.47896     -4.92127      9.80558        -0.001010      0.001399     -0.002535
      1.92663     -1.14766      7.53054         0.001595      0.000497     -0.000938
      1.94878     -0.51482      4.85052        -0.000456     -0.000521      0.005452
     -2.08959      1.05627     12.22705        -0.001539      0.000849     -0.000861
     -5.85415     -1.32527      7.24284        -0.000387     -0.003179     -0.000838
     -1.75175      5.95736      7.16789         0.001423     -0.000200      0.000861
      3.38493      1.20183      3.38259         0.000768     -0.000695     -0.000654
      3.69370      0.89892      6.61203        -0.000877     -0.001953      0.000168
      4.54421      3.39236      6.99081        -0.000632      0.000262      0.000333
     -4.60402     -1.83920      8.14866        -0.002145      0.000070     -0.003932
     -1.87285     -0.25028      8.20233        -0.000000      0.000879     -0.001524
     -1.86846     -0.30551     11.36372         0.001856      0.000173      0.000439
     -0.66477      5.03195      6.38696        -0.001413     -0.000457      0.003064
     -0.60736      1.96330      6.47365        -0.001083     -0.001892     -0.000683
     -0.56896      1.96961      3.34328        -0.001051     -0.001606     -0.000283
      0.73185     -1.93585      8.22473        -0.001388     -0.001626     -0.002442
      0.75729     -1.94126     11.43919         0.001566      0.001758      0.002743
      0.88241     -4.99729      8.30520         0.001360      0.000258     -0.000288
      2.09000      0.23541      3.39682         0.000642     -0.000600     -0.005934
      4.92797      1.87855      6.46617         0.002210     -0.002253      0.000608
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26510953 eV

  ML energy  without entropy=     -319.26510953  ML energy(sigma->0) =     -319.26510953

      MLFF:  cpu time      0.0099: real time      0.0142
     LOOP+:  cpu time      0.0099: real time      0.0142

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.01371882


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      478  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.47069   -14.16686   -13.43033     1.05063    -1.05385    -0.31179
  in kB     -28.81589   -28.21087   -26.74419     2.09215    -2.09857    -0.62088
  external pressure =      -27.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.54 kB
  Total+kin. 34393.069  371859.297  446313.256  -44942.388  382385.940  -57654.204
  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)
 -----------------------------------------------------------------------------------
      2.12369      0.22892      6.50493         0.001908     -0.001467     -0.007551
      0.32927     -4.15648      4.76524         0.001453      0.037650      0.010395
      1.21624     -2.37421      4.80098        -0.043188     -0.098036      0.000655
      0.26457     -1.99004      5.17149        -0.003326      0.004534     -0.003135
      1.42246     -2.43665      3.73415         0.002027     -0.002396     -0.000565
      1.96639     -2.68564      5.52419        -0.006256     -0.001279      0.005006
     -5.02479     -1.76458      9.71818        -0.000112      0.000632      0.001520
     -4.20726     -3.37776      7.78755         0.001568     -0.000208      0.000082
     -3.33736     -0.86599      7.87157         0.000867      0.003714      0.001691
     -1.75895      0.13271      9.79270         0.000478      0.000883     -0.000507
     -1.74537      1.34417      2.42825         0.000052      0.000907     -0.001077
     -1.71694      1.12212      7.34702        -0.000833      0.001186      0.000979
     -1.04489      1.90063      4.89645         0.001065     -0.001676     -0.001583
     -0.78874      3.52222      6.97020        -0.000280      0.001873     -0.002050
     -0.73938     -1.33950      7.78822        -0.000450      0.000695     -0.000450
     -0.52704     -1.04504     11.89939        -0.000106      0.000411     -0.001139
     -4.46599      1.93642      9.64383         0.032630      0.024890      0.002065
      0.72652     -3.49377      7.69242         0.001402      0.001979     -0.001889
      0.84466      5.57131      6.66134        -0.000409     -0.001442     -0.001323
      0.77271      1.10406      3.07773         0.000028      0.000127     -0.005699
      0.88460     -1.86620      9.83300        -0.002536     -0.000549      0.000216
      0.87900      1.42831      6.69141         0.000197      0.000221      0.004652
      1.47899     -4.92122      9.80556        -0.000649      0.001973     -0.002787
      1.92663     -1.14766      7.53050         0.001654      0.000045     -0.001887
      1.94943     -0.51236      4.85073         0.008170      0.028837      0.007765
     -2.08956      1.05636     12.22692        -0.001137      0.001819     -0.002337
     -5.85414     -1.32524      7.24285        -0.000274     -0.002790     -0.000662
     -1.75183      5.95730      7.16811         0.000717     -0.000595      0.002919
      3.38507      1.20213      3.38190         0.002233      0.003232     -0.009525
      3.69380      0.89897      6.61236         0.000206     -0.001238      0.004248
      4.54425      3.39240      6.99082        -0.000190      0.000636      0.000421
     -4.60403     -1.83921      8.14869        -0.002205     -0.000203     -0.003616
     -1.87283     -0.25027      8.20233         0.000344      0.000755     -0.001596
     -1.86847     -0.30555     11.36375         0.001922     -0.000282      0.000796
     -0.66485      5.03203      6.38707        -0.002343      0.000440      0.004316
     -0.60726      1.96327      6.47363         0.000054     -0.002131     -0.000807
     -0.56884      1.96956      3.34326         0.000428     -0.002342     -0.000498
      0.73192     -1.93577      8.22473        -0.000625     -0.000669     -0.002395
      0.75731     -1.94127     11.43920         0.001782      0.001690      0.002878
      0.88237     -4.99730      8.30520         0.000831      0.000024     -0.000290
      2.09003      0.23555      3.39745         0.001065      0.000882      0.001860
      4.92794      1.87852      6.46620         0.001837     -0.002733      0.000905
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26573106 eV

  ML energy  without entropy=     -319.26573106  ML energy(sigma->0) =     -319.26573106

      MLFF:  cpu time      0.0099: real time      0.0138
     LOOP+:  cpu time      0.0099: real time      0.0138

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10712957
    curvature along the dimer direction:  -12.5797
    trial alpha (deg):    2.3297


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      479  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.49691   -14.19026   -13.43250     1.02322    -1.05439    -0.31299
  in kB     -28.86811   -28.25747   -26.74852     2.03757    -2.09964    -0.62327
  external pressure =      -27.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283676.59 kB
  total pressure  = 283648.63 kB
  Total+kin. 31807.493  378367.237  440771.174  -37015.985  384352.531  -48961.849
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12370      0.22891      6.50492         0.001835     -0.001583     -0.007864
      0.32942     -4.15627      4.76522        -0.033062      0.004202      0.010238
      1.21614     -2.37415      4.80110        -0.039385     -0.100089     -0.004362
      0.26456     -1.98995      5.17153        -0.005879      0.005354     -0.001972
      1.42242     -2.43670      3.73421         0.001359     -0.001622      0.001779
      1.96637     -2.68558      5.52421        -0.006531     -0.001223      0.005619
     -5.02478     -1.76458      9.71818        -0.000099      0.000461      0.001459
     -4.20725     -3.37776      7.78755         0.001539     -0.000298      0.000109
     -3.33735     -0.86601      7.87156         0.001025      0.003817      0.001669
     -1.75893      0.13269      9.79270         0.000576      0.000944     -0.000529
     -1.74537      1.34417      2.42824         0.000101      0.000896     -0.001053
     -1.71694      1.12211      7.34702        -0.000892      0.001341      0.001074
     -1.04489      1.90063      4.89645         0.001002     -0.001628     -0.001477
     -0.78873      3.52223      6.97019        -0.000493      0.001772     -0.001768
     -0.73938     -1.33950      7.78820        -0.000503      0.000736     -0.000475
     -0.52704     -1.04504     11.89939        -0.000108      0.000439     -0.001119
     -4.46605      1.93625      9.64374         0.066729      0.058206      0.002847
      0.72651     -3.49377      7.69244         0.001455      0.001968     -0.002160
      0.84466      5.57131      6.66133        -0.000303     -0.001441     -0.001295
      0.77271      1.10405      3.07775        -0.000355      0.000344     -0.005671
      0.88460     -1.86619      9.83300        -0.002543     -0.000502      0.000191
      0.87900      1.42830      6.69140         0.000042      0.000294      0.004680
      1.47899     -4.92122      9.80556        -0.000625      0.001935     -0.002846
      1.92663     -1.14768      7.53048         0.001569      0.000043     -0.001694
      1.94945     -0.51243      4.85072         0.008336      0.029974      0.007869
     -2.08956      1.05636     12.22693        -0.001126      0.001933     -0.002390
     -5.85414     -1.32524      7.24285        -0.000300     -0.002857     -0.000702
     -1.75182      5.95732      7.16808         0.000554     -0.000781      0.003094
      3.38505      1.20213      3.38189         0.002711      0.003415     -0.009404
      3.69379      0.89898      6.61235         0.000238     -0.001237      0.004265
      4.54425      3.39239      6.99082        -0.000172      0.000634      0.000401
     -4.60403     -1.83921      8.14869        -0.002223     -0.000208     -0.003601
     -1.87283     -0.25028      8.20233         0.000245      0.000628     -0.001607
     -1.86846     -0.30555     11.36375         0.001853     -0.000476      0.000772
     -0.66485      5.03202      6.38706        -0.002235      0.000737      0.004073
     -0.60727      1.96327      6.47363         0.000447     -0.002498     -0.001178
     -0.56884      1.96956      3.34327         0.000639     -0.002426     -0.000566
      0.73192     -1.93577      8.22473        -0.000448     -0.000487     -0.002272
      0.75731     -1.94127     11.43920         0.001829      0.001673      0.002890
      0.88237     -4.99731      8.30520         0.000462     -0.000256     -0.000188
      2.09003      0.23554      3.39744         0.000943      0.000549      0.002195
      4.92794      1.87852      6.46620         0.001797     -0.002684      0.000973
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26571889 eV

  ML energy  without entropy=     -319.26571889  ML energy(sigma->0) =     -319.26571889

      MLFF:  cpu time      0.0111: real time      0.0122
     LOOP+:  cpu time      0.0111: real time      0.0122

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10764744
    alpha smaller than MINROT, no rotation 


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      480  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.19898   -13.94032   -13.41546     1.27450    -1.00908    -0.24687
  in kB     -28.27484   -27.75975   -26.71459     2.53794    -2.00941    -0.49159
  external pressure =      -27.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.88 kB
  Total+kin. 34393.611  371859.748  446313.285  -44941.943  382386.029  -57654.075
  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)
 -----------------------------------------------------------------------------------
      2.12433      0.22876      6.50559        -0.011852      0.001366      0.003428
      0.32679     -4.16015      4.76609         0.263591      0.257967      0.006907
      1.21921     -2.36603      4.80167        -0.005539      0.009540      0.000399
      0.26398     -1.98934      5.17057        -0.000880      0.002407     -0.002228
      1.42334     -2.43623      3.73502         0.001889     -0.004944      0.001657
      1.96554     -2.68440      5.52541        -0.001509     -0.000801      0.007279
     -5.02461     -1.76466      9.71772        -0.005344      0.001157      0.001139
     -4.20697     -3.37771      7.78797         0.002664     -0.008456     -0.008540
     -3.33765     -0.86574      7.87191        -0.005828     -0.002814     -0.005754
     -1.75856      0.13281      9.79247        -0.000828     -0.005905      0.003435
     -1.74546      1.34402      2.42795         0.008611     -0.002008      0.003527
     -1.71691      1.12211      7.34713         0.002612      0.002430     -0.008522
     -1.04467      1.90009      4.89583         0.000509      0.000043      0.008019
     -0.78855      3.52242      6.97010         0.000023     -0.016668     -0.009662
     -0.73919     -1.33921      7.78803        -0.004234      0.000217     -0.000534
     -0.52663     -1.04521     11.89912        -0.003481      0.003720      0.005818
     -4.46660      1.93571      9.64445        -0.261271     -0.254858     -0.003175
      0.72666     -3.49335      7.69223        -0.000310     -0.016242      0.008631
      0.84462      5.57107      6.66129         0.005760      0.004673     -0.004384
      0.77249      1.10347      3.07798        -0.005088      0.003647     -0.005032
      0.88374     -1.86626      9.83315         0.003847     -0.000261      0.002127
      0.87931      1.42779      6.69135        -0.014120      0.005834     -0.003039
      1.47879     -4.92103      9.80574         0.000652      0.002155     -0.001583
      1.92678     -1.14781      7.53021        -0.004171     -0.007344      0.012319
      1.94873     -0.51464      4.85116        -0.000223      0.001444     -0.021372
     -2.08989      1.05647     12.22654         0.000811     -0.002413      0.002406
     -5.85418     -1.32611      7.24277         0.003260      0.011036     -0.004300
     -1.75154      5.95727      7.16813        -0.002879     -0.002499     -0.004226
      3.38505      1.20145      3.38223         0.005071      0.006305      0.001351
      3.69386      0.89854      6.61200         0.019694      0.011576      0.001983
      4.54429      3.39237      6.99048        -0.001081     -0.004660      0.008416
     -4.60427     -1.83932      8.14804         0.016083      0.003872      0.020334
     -1.87314     -0.25046      8.20206         0.012862      0.009428      0.008432
     -1.86801     -0.30577     11.36364        -0.015350      0.005211     -0.004549
     -0.66507      5.03192      6.38656         0.012107      0.001505      0.006607
     -0.60736      1.96299      6.47324         0.007660      0.003279      0.008419
     -0.56905      1.96960      3.34263         0.008485     -0.005778      0.011871
      0.73184     -1.93576      8.22501         0.004208      0.007608     -0.016623
      0.75770     -1.94144     11.43946        -0.019090      0.000259     -0.014994
      0.88255     -4.99704      8.30537        -0.005121     -0.000952     -0.013775
      2.08982      0.23541      3.39661         0.008912     -0.007577      0.014673
      4.92821      1.87865      6.46661        -0.021112     -0.012497     -0.016885
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26447815 eV

  ML energy  without entropy=     -319.26447815  ML energy(sigma->0) =     -319.26447815

      MLFF:  cpu time      0.0110: real time      0.0122
     LOOP+:  cpu time      0.0110: real time      0.0122

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.36888300


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      481  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.42621   -14.12625   -13.41309     1.09722    -1.03431    -0.30248
  in kB     -28.72733   -28.13000   -26.70987     2.18493    -2.05965    -0.60233
  external pressure =      -27.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.61 kB
  Total+kin. 34393.158  371859.378  446313.290  -44942.296  382385.979  -57654.186
  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)
 -----------------------------------------------------------------------------------
      2.12374      0.22894      6.50555         0.000930     -0.000670      0.000693
      0.32845     -4.15963      4.76482         0.007961      0.011421      0.004560
      1.21943     -2.36622      4.80131        -0.000684      0.001492      0.001518
      0.26455     -1.98996      5.17150        -0.002524      0.002799     -0.003118
      1.42254     -2.43647      3.73448         0.003060      0.000380      0.001680
      1.96648     -2.68512      5.52427        -0.003624      0.002881      0.004699
     -5.02478     -1.76464      9.71812        -0.000658     -0.000038      0.001219
     -4.20722     -3.37779      7.78759         0.001780     -0.001145     -0.000316
     -3.33733     -0.86610      7.87152         0.000944      0.002020      0.000465
     -1.75885      0.13260      9.79268         0.000893     -0.000618     -0.000284
     -1.74540      1.34412      2.42822         0.000414      0.000204     -0.000815
     -1.71683      1.12200      7.34693         0.000654      0.000086     -0.000771
     -1.04487      1.90060      4.89641         0.001153     -0.001461     -0.000865
     -0.78864      3.52225      6.97018         0.000667      0.000672     -0.002621
     -0.73934     -1.33945      7.78820        -0.000477      0.001175     -0.000174
     -0.52703     -1.04506     11.89938        -0.000577      0.000547     -0.000663
     -4.46786      1.93481      9.64376        -0.009197     -0.010047      0.002451
      0.72647     -3.49378      7.69261         0.000694      0.000308      0.000927
      0.84465      5.57131      6.66134        -0.000159     -0.000825     -0.001305
      0.77269      1.10387      3.07814        -0.000425     -0.001179     -0.001051
      0.88455     -1.86619      9.83300        -0.001945     -0.000420      0.000306
      0.87904      1.42815      6.69108        -0.000504     -0.000748      0.000304
      1.47895     -4.92125      9.80559        -0.000894      0.001452     -0.002468
      1.92664     -1.14767      7.53052         0.001193     -0.000049     -0.000015
      1.94878     -0.51481      4.85057        -0.000438     -0.000381      0.003583
     -2.08961      1.05629     12.22702        -0.001375      0.000621     -0.000633
     -5.85415     -1.32533      7.24283        -0.000134     -0.002191     -0.001079
     -1.75174      5.95736      7.16791         0.001123     -0.000360      0.000506
      3.38493      1.20180      3.38256         0.001068     -0.000207     -0.000515
      3.69372      0.89889      6.61202         0.000555     -0.001011      0.000294
      4.54422      3.39236      6.99079        -0.000663     -0.000081      0.000896
     -4.60404     -1.83921      8.14862        -0.000878      0.000334     -0.002244
     -1.87287     -0.25029      8.20231         0.000896      0.001474     -0.000831
     -1.86843     -0.30553     11.36372         0.000658      0.000522      0.000092
     -0.66479      5.03195      6.38693        -0.000471     -0.000321      0.003311
     -0.60736      1.96327      6.47362        -0.000473     -0.001531     -0.000050
     -0.56896      1.96961      3.34324        -0.000387     -0.001897      0.000564
      0.73185     -1.93585      8.22475        -0.000998     -0.000982     -0.003430
      0.75732     -1.94128     11.43920         0.000130      0.001654      0.001510
      0.88242     -4.99727      8.30521         0.000909      0.000174     -0.001226
      2.08999      0.23541      3.39680         0.001218     -0.001088     -0.004496
      4.92799      1.87856      6.46620         0.000586     -0.002967     -0.000610
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26511311 eV

  ML energy  without entropy=     -319.26511311  ML energy(sigma->0) =     -319.26511311

      MLFF:  cpu time      0.0118: real time      0.0121
     LOOP+:  cpu time      0.0118: real time      0.0121

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.01464919


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      482  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.45378   -14.15297   -13.43049     1.06383    -1.05195    -0.30764
  in kB     -28.78222   -28.18321   -26.74452     2.11843    -2.09478    -0.61261
  external pressure =      -27.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.56 kB
  Total+kin. 34393.103  371859.325  446313.256  -44942.362  382385.944  -57654.196
  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)
 -----------------------------------------------------------------------------------
      2.12374      0.22890      6.50493         0.000953     -0.001312     -0.007342
      0.32915     -4.15652      4.76533         0.020416      0.055951      0.010548
      1.21622     -2.37419      4.80101        -0.043553     -0.097421      0.000574
      0.26453     -1.98999      5.17142        -0.003204      0.004503     -0.003068
      1.42252     -2.43663      3.73419         0.001936     -0.002797     -0.000564
      1.96632     -2.68558      5.52428        -0.006094     -0.001550      0.005202
     -5.02477     -1.76458      9.71815        -0.000463      0.000722      0.001515
     -4.20724     -3.37775      7.78758         0.001634     -0.000755     -0.000534
     -3.33739     -0.86596      7.87160         0.000360      0.003352      0.001225
     -1.75892      0.13272      9.79268         0.000348      0.000488     -0.000229
     -1.74538      1.34416      2.42823         0.000664      0.000743     -0.000753
     -1.71695      1.12213      7.34704        -0.000687      0.001361      0.000399
     -1.04487      1.90059      4.89640         0.001017     -0.001563     -0.000918
     -0.78874      3.52224      6.97019        -0.000326      0.000574     -0.002580
     -0.73937     -1.33948      7.78820        -0.000731      0.000624     -0.000476
     -0.52701     -1.04505     11.89937        -0.000323      0.000649     -0.000654
     -4.46590      1.93649      9.64388         0.013931      0.006707      0.001657
      0.72653     -3.49374      7.69239         0.001325      0.000738     -0.001313
      0.84466      5.57129      6.66133         0.000035     -0.001030     -0.001553
      0.77269      1.10403      3.07772        -0.000320      0.000487     -0.005997
      0.88454     -1.86620      9.83301        -0.002102     -0.000537      0.000352
      0.87902      1.42828      6.69143        -0.000824      0.000715      0.004402
      1.47898     -4.92120      9.80558        -0.000533      0.002025     -0.002721
      1.92664     -1.14767      7.53048         0.001253     -0.000500     -0.000963
      1.94943     -0.51235      4.85078         0.008188      0.028979      0.005880
     -2.08959      1.05638     12.22689        -0.000973      0.001592     -0.002110
     -5.85415     -1.32530      7.24285        -0.000021     -0.001802     -0.000903
     -1.75182      5.95730      7.16813         0.000417     -0.000753      0.002565
      3.38508      1.20210      3.38188         0.002534      0.003719     -0.009385
      3.69381      0.89895      6.61236         0.001638     -0.000295      0.004375
      4.54426      3.39240      6.99080        -0.000221      0.000294      0.000984
     -4.60405     -1.83922      8.14865        -0.000938      0.000062     -0.001927
     -1.87285     -0.25029      8.20231         0.001240      0.001349     -0.000903
     -1.86844     -0.30556     11.36375         0.000724      0.000066      0.000449
     -0.66487      5.03202      6.38704        -0.001401      0.000576      0.004563
     -0.60726      1.96325      6.47360         0.000665     -0.001771     -0.000173
     -0.56884      1.96956      3.34322         0.001091     -0.002633      0.000348
      0.73192     -1.93576      8.22475        -0.000234     -0.000024     -0.003383
      0.75734     -1.94128     11.43922         0.000346      0.001586      0.001645
      0.88238     -4.99728      8.30521         0.000379     -0.000060     -0.001228
      2.09001      0.23555      3.39743         0.001639      0.000390      0.003307
      4.92796      1.87853      6.46623         0.000213     -0.003448     -0.000312
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26573505 eV

  ML energy  without entropy=     -319.26573505  ML energy(sigma->0) =     -319.26573505

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10671457
    curvature along the dimer direction:  -12.5786
    trial alpha (deg):    2.3327


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      483  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.47999   -14.17636   -13.43263     1.03642    -1.05252    -0.30885
  in kB     -28.83442   -28.22980   -26.74878     2.06384    -2.09591    -0.61502
  external pressure =      -27.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283684.02 kB
  total pressure  = 283656.08 kB
  Total+kin. 31857.479  378379.164  440731.590  -37009.283  384332.162  -48931.844
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12374      0.22889      6.50492         0.000878     -0.001430     -0.007661
      0.32930     -4.15631      4.76531        -0.014117      0.022479      0.010390
      1.21612     -2.37413      4.80112        -0.039741     -0.099483     -0.004447
      0.26452     -1.98991      5.17146        -0.005769      0.005331     -0.001899
      1.42248     -2.43668      3.73425         0.001269     -0.002022      0.001774
      1.96630     -2.68553      5.52429        -0.006368     -0.001494      0.005816
     -5.02477     -1.76458      9.71815        -0.000449      0.000550      0.001453
     -4.20723     -3.37775      7.78758         0.001605     -0.000844     -0.000507
     -3.33738     -0.86598      7.87159         0.000518      0.003456      0.001204
     -1.75891      0.13271      9.79268         0.000445      0.000549     -0.000251
     -1.74538      1.34416      2.42822         0.000712      0.000732     -0.000729
     -1.71694      1.12212      7.34703        -0.000745      0.001517      0.000493
     -1.04488      1.90059      4.89640         0.000954     -0.001516     -0.000811
     -0.78873      3.52224      6.97019        -0.000539      0.000470     -0.002297
     -0.73937     -1.33949      7.78819        -0.000783      0.000664     -0.000501
     -0.52701     -1.04505     11.89937        -0.000324      0.000675     -0.000634
     -4.46596      1.93631      9.64379         0.048050      0.040046      0.002440
      0.72653     -3.49374      7.69241         0.001379      0.000729     -0.001583
      0.84466      5.57129      6.66133         0.000141     -0.001030     -0.001526
      0.77270      1.10402      3.07774        -0.000705      0.000705     -0.005967
      0.88454     -1.86620      9.83301        -0.002109     -0.000490      0.000325
      0.87902      1.42828      6.69142        -0.000973      0.000784      0.004430
      1.47898     -4.92121      9.80558        -0.000509      0.001988     -0.002778
      1.92664     -1.14769      7.53046         0.001169     -0.000501     -0.000772
      1.94944     -0.51242      4.85076         0.008353      0.030107      0.006021
     -2.08958      1.05637     12.22689        -0.000962      0.001705     -0.002163
     -5.85415     -1.32530      7.24285        -0.000046     -0.001868     -0.000944
     -1.75181      5.95731      7.16810         0.000256     -0.000940      0.002739
      3.38506      1.20211      3.38187         0.003008      0.003900     -0.009263
      3.69380      0.89895      6.61235         0.001668     -0.000296      0.004391
      4.54425      3.39239      6.99079        -0.000203      0.000291      0.000964
     -4.60405     -1.83922      8.14865        -0.000956      0.000055     -0.001911
     -1.87285     -0.25029      8.20231         0.001140      0.001224     -0.000912
     -1.86843     -0.30557     11.36375         0.000654     -0.000126      0.000425
     -0.66487      5.03202      6.38704        -0.001294      0.000876      0.004321
     -0.60727      1.96325      6.47360         0.001052     -0.002134     -0.000545
     -0.56884      1.96956      3.34322         0.001306     -0.002718      0.000280
      0.73192     -1.93577      8.22475        -0.000061      0.000154     -0.003258
      0.75734     -1.94128     11.43922         0.000393      0.001569      0.001657
      0.88238     -4.99729      8.30521         0.000010     -0.000340     -0.001127
      2.09002      0.23554      3.39743         0.001521      0.000071      0.003613
      4.92796      1.87852      6.46623         0.000176     -0.003397     -0.000246
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26573402 eV

  ML energy  without entropy=     -319.26573402  ML energy(sigma->0) =     -319.26573402

      MLFF:  cpu time      0.0114: real time      0.0117
     LOOP+:  cpu time      0.0114: real time      0.0117

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10721941
    alpha smaller than MINROT, no rotation 


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      484  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.18958   -13.93399   -13.41724     1.27872    -1.00654    -0.24247
  in kB     -28.25611   -27.74716   -26.71814     2.54636    -2.00434    -0.48284
  external pressure =      -27.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.89 kB
  Total+kin. 34393.629  371859.761  446313.282  -44941.934  382386.035  -57654.066
  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)
 -----------------------------------------------------------------------------------
      2.12437      0.22874      6.50560        -0.012935      0.001665      0.003586
      0.32671     -4.16013      4.76621         0.271647      0.265679      0.006823
      1.21919     -2.36602      4.80170        -0.006026      0.010084      0.000240
      0.26393     -1.98928      5.17048        -0.000700      0.002337     -0.002174
      1.42341     -2.43621      3.73507         0.001788     -0.005346      0.001744
      1.96545     -2.68433      5.52552        -0.001311     -0.001071      0.007516
     -5.02460     -1.76466      9.71770        -0.005593      0.001233      0.000857
     -4.20694     -3.37771      7.78800         0.002615     -0.008870     -0.009084
     -3.33767     -0.86571      7.87194        -0.006676     -0.003392     -0.006275
     -1.75853      0.13283      9.79246        -0.000903     -0.006237      0.003732
     -1.74547      1.34401      2.42793         0.009247     -0.002322      0.003841
     -1.71691      1.12212      7.34714         0.002635      0.002694     -0.009077
     -1.04465      1.90005      4.89579         0.000356      0.000115      0.008938
     -0.78854      3.52243      6.97008        -0.000137     -0.018491     -0.009926
     -0.73918     -1.33918      7.78802        -0.004404      0.000036     -0.000710
     -0.52660     -1.04522     11.89910        -0.003608      0.004007      0.006476
     -4.46655      1.93573      9.64451        -0.269089     -0.262440     -0.003322
      0.72668     -3.49332      7.69221        -0.000417     -0.017585      0.008928
      0.84462      5.57105      6.66128         0.006424      0.005277     -0.004506
      0.77248      1.10343      3.07796        -0.005267      0.003858     -0.005352
      0.88367     -1.86627      9.83317         0.004251     -0.000231      0.001896
      0.87933      1.42776      6.69137        -0.015079      0.006301     -0.003244
      1.47877     -4.92101      9.80574         0.000831      0.002119     -0.001054
      1.92680     -1.14782      7.53019        -0.004698     -0.008068      0.013351
      1.94872     -0.51463      4.85122        -0.000086      0.001967     -0.024266
     -2.08992      1.05649     12.22650         0.001187     -0.002761      0.002460
     -5.85418     -1.32618      7.24276         0.003645      0.012320     -0.004488
     -1.75152      5.95726      7.16815        -0.003394     -0.002793     -0.004634
      3.38506      1.20142      3.38220         0.005220      0.006704      0.001434
      3.69388      0.89851      6.61200         0.021109      0.012429      0.002123
      4.54429      3.39237      6.99046        -0.000994     -0.005181      0.008838
     -4.60429     -1.83933      8.14798         0.017798      0.003956      0.022732
     -1.87316     -0.25046      8.20203         0.013592      0.009859      0.009372
     -1.86798     -0.30578     11.36363        -0.016846      0.005433     -0.005054
     -0.66510      5.03192      6.38655         0.013359      0.001680      0.005864
     -0.60737      1.96296      6.47321         0.008497      0.003926      0.008862
     -0.56905      1.96959      3.34258         0.009336     -0.005736      0.012498
      0.73183     -1.93576      8.22502         0.004792      0.008614     -0.016797
      0.75773     -1.94144     11.43949        -0.020821     -0.000462     -0.016711
      0.88257     -4.99702      8.30538        -0.005820     -0.001011     -0.014643
      2.08981      0.23541      3.39657         0.009265     -0.007850      0.017410
      4.92823      1.87864      6.46663        -0.022790     -0.012447     -0.018204
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26443145 eV

  ML energy  without entropy=     -319.26443145  ML energy(sigma->0) =     -319.26443145

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.38003115


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      485  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.42555   -14.12571   -13.41310     1.09773    -1.03423    -0.30231
  in kB     -28.72601   -28.12893   -26.70989     2.18593    -2.05950    -0.60199
  external pressure =      -27.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.61 kB
  Total+kin. 34393.159  371859.379  446313.290  -44942.295  382385.979  -57654.185
  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)
 -----------------------------------------------------------------------------------
      2.12374      0.22894      6.50555         0.000891     -0.000663      0.000701
      0.32845     -4.15963      4.76483         0.008696      0.012128      0.004566
      1.21943     -2.36622      4.80132        -0.000699      0.001516      0.001515
      0.26455     -1.98995      5.17150        -0.002519      0.002797     -0.003115
      1.42254     -2.43647      3.73448         0.003056      0.000364      0.001680
      1.96648     -2.68512      5.52427        -0.003617      0.002870      0.004707
     -5.02478     -1.76464      9.71812        -0.000672     -0.000034      0.001218
     -4.20722     -3.37779      7.78759         0.001782     -0.001167     -0.000340
     -3.33733     -0.86610      7.87152         0.000923      0.002005      0.000446
     -1.75885      0.13260      9.79267         0.000888     -0.000634     -0.000273
     -1.74540      1.34412      2.42822         0.000439      0.000197     -0.000802
     -1.71683      1.12200      7.34693         0.000660      0.000094     -0.000794
     -1.04487      1.90060      4.89641         0.001151     -0.001457     -0.000838
     -0.78864      3.52225      6.97018         0.000664      0.000618     -0.002641
     -0.73934     -1.33945      7.78820        -0.000488      0.001172     -0.000175
     -0.52703     -1.04506     11.89938        -0.000586      0.000556     -0.000643
     -4.46785      1.93481      9.64376        -0.009921     -0.010749      0.002435
      0.72647     -3.49378      7.69261         0.000691      0.000258      0.000949
      0.84465      5.57131      6.66134        -0.000140     -0.000808     -0.001314
      0.77269      1.10387      3.07814        -0.000439     -0.001165     -0.001064
      0.88455     -1.86619      9.83300        -0.001928     -0.000419      0.000311
      0.87904      1.42815      6.69108        -0.000545     -0.000728      0.000294
      1.47895     -4.92125      9.80559        -0.000890      0.001454     -0.002464
      1.92664     -1.14767      7.53052         0.001177     -0.000071      0.000023
      1.94878     -0.51481      4.85057        -0.000437     -0.000375      0.003505
     -2.08961      1.05629     12.22701        -0.001368      0.000612     -0.000624
     -5.85415     -1.32533      7.24283        -0.000123     -0.002150     -0.001088
     -1.75174      5.95736      7.16791         0.001110     -0.000367      0.000492
      3.38493      1.20180      3.38256         0.001080     -0.000188     -0.000509
      3.69372      0.89889      6.61202         0.000613     -0.000973      0.000299
      4.54422      3.39236      6.99079        -0.000664     -0.000095      0.000918
     -4.60404     -1.83921      8.14862        -0.000826      0.000344     -0.002174
     -1.87287     -0.25029      8.20231         0.000931      0.001497     -0.000802
     -1.86843     -0.30553     11.36372         0.000609      0.000536      0.000078
     -0.66479      5.03195      6.38693        -0.000432     -0.000316      0.003318
     -0.60736      1.96327      6.47362        -0.000448     -0.001516     -0.000025
     -0.56896      1.96961      3.34324        -0.000360     -0.001908      0.000598
      0.73185     -1.93585      8.22475        -0.000982     -0.000955     -0.003467
      0.75732     -1.94128     11.43921         0.000072      0.001648      0.001459
      0.88242     -4.99727      8.30521         0.000890      0.000171     -0.001264
      2.08999      0.23541      3.39680         0.001240     -0.001107     -0.004434
      4.92799      1.87856      6.46620         0.000521     -0.002994     -0.000659
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26511311 eV

  ML energy  without entropy=     -319.26511311  ML energy(sigma->0) =     -319.26511311

      MLFF:  cpu time      0.0115: real time      0.0118
     LOOP+:  cpu time      0.0115: real time      0.0118

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.01560614


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      486  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.45312   -14.15243   -13.43050     1.06434    -1.05187    -0.30747
  in kB     -28.78091   -28.18214   -26.74454     2.11944    -2.09462    -0.61227
  external pressure =      -27.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.56 kB
  Total+kin. 34393.104  371859.326  446313.256  -44942.361  382385.944  -57654.196
  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)
 -----------------------------------------------------------------------------------
      2.12374      0.22890      6.50493         0.000914     -0.001306     -0.007334
      0.32914     -4.15652      4.76534         0.021149      0.056659      0.010553
      1.21622     -2.37419      4.80101        -0.043568     -0.097396      0.000570
      0.26453     -1.98999      5.17142        -0.003199      0.004502     -0.003065
      1.42252     -2.43663      3.73420         0.001933     -0.002814     -0.000564
      1.96631     -2.68558      5.52428        -0.006087     -0.001561      0.005210
     -5.02477     -1.76458      9.71815        -0.000477      0.000726      0.001514
     -4.20724     -3.37775      7.78758         0.001637     -0.000777     -0.000558
     -3.33739     -0.86596      7.87160         0.000339      0.003337      0.001206
     -1.75892      0.13272      9.79268         0.000343      0.000472     -0.000217
     -1.74538      1.34416      2.42823         0.000689      0.000736     -0.000740
     -1.71695      1.12213      7.34704        -0.000682      0.001368      0.000376
     -1.04487      1.90059      4.89640         0.001015     -0.001559     -0.000890
     -0.78874      3.52224      6.97019        -0.000328      0.000521     -0.002600
     -0.73937     -1.33948      7.78820        -0.000742      0.000621     -0.000477
     -0.52701     -1.04505     11.89937        -0.000332      0.000658     -0.000634
     -4.46589      1.93649      9.64388         0.013208      0.006004      0.001642
      0.72653     -3.49374      7.69239         0.001322      0.000688     -0.001291
      0.84466      5.57129      6.66133         0.000054     -0.001013     -0.001562
      0.77269      1.10403      3.07772        -0.000333      0.000501     -0.006009
      0.88454     -1.86620      9.83301        -0.002084     -0.000537      0.000356
      0.87902      1.42828      6.69143        -0.000865      0.000734      0.004392
      1.47898     -4.92120      9.80558        -0.000528      0.002027     -0.002717
      1.92664     -1.14767      7.53048         0.001236     -0.000523     -0.000926
      1.94943     -0.51235      4.85078         0.008189      0.028986      0.005801
     -2.08959      1.05638     12.22689        -0.000966      0.001583     -0.002101
     -5.85415     -1.32531      7.24285        -0.000010     -0.001761     -0.000913
     -1.75182      5.95730      7.16813         0.000405     -0.000760      0.002551
      3.38508      1.20210      3.38188         0.002545      0.003738     -0.009380
      3.69381      0.89895      6.61236         0.001696     -0.000258      0.004380
      4.54426      3.39240      6.99080        -0.000222      0.000279      0.001006
     -4.60405     -1.83922      8.14865        -0.000886      0.000072     -0.001857
     -1.87285     -0.25029      8.20231         0.001276      0.001372     -0.000875
     -1.86843     -0.30557     11.36375         0.000675      0.000080      0.000435
     -0.66487      5.03202      6.38704        -0.001362      0.000581      0.004570
     -0.60726      1.96324      6.47360         0.000690     -0.001755     -0.000148
     -0.56884      1.96956      3.34322         0.001118     -0.002643      0.000382
      0.73192     -1.93576      8.22475        -0.000218      0.000003     -0.003421
      0.75734     -1.94128     11.43922         0.000287      0.001581      0.001594
      0.88238     -4.99728      8.30522         0.000360     -0.000064     -0.001266
      2.09001      0.23555      3.39743         0.001661      0.000371      0.003369
      4.92796      1.87853      6.46623         0.000148     -0.003475     -0.000362
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26573508 eV

  ML energy  without entropy=     -319.26573508  ML energy(sigma->0) =     -319.26573508

      MLFF:  cpu time      0.0102: real time      0.0140
     LOOP+:  cpu time      0.0102: real time      0.0140

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10669823
    curvature along the dimer direction:  -12.5786
    trial alpha (deg):    2.3328


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      487  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.47933   -14.17583   -13.43264     1.03692    -1.05244    -0.30868
  in kB     -28.83310   -28.22873   -26.74880     2.06485    -2.09576    -0.61469
  external pressure =      -27.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283684.32 kB
  total pressure  = 283656.38 kB
  Total+kin. 31859.392  378379.722  440730.026  -37008.970  384331.398  -48930.603
  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)
 -----------------------------------------------------------------------------------
      2.12374      0.22889      6.50492         0.000839     -0.001424     -0.007653
      0.32929     -4.15631      4.76532        -0.013384      0.023186      0.010396
      1.21612     -2.37413      4.80112        -0.039756     -0.099459     -0.004451
      0.26451     -1.98991      5.17146        -0.005765      0.005330     -0.001896
      1.42249     -2.43668      3.73425         0.001265     -0.002038      0.001774
      1.96630     -2.68552      5.52430        -0.006362     -0.001504      0.005824
     -5.02477     -1.76458      9.71815        -0.000463      0.000554      0.001452
     -4.20723     -3.37775      7.78758         0.001607     -0.000866     -0.000532
     -3.33738     -0.86598      7.87159         0.000497      0.003441      0.001185
     -1.75891      0.13271      9.79268         0.000440      0.000533     -0.000240
     -1.74538      1.34416      2.42822         0.000736      0.000725     -0.000716
     -1.71694      1.12212      7.34703        -0.000739      0.001525      0.000470
     -1.04488      1.90059      4.89640         0.000952     -0.001512     -0.000783
     -0.78873      3.52224      6.97019        -0.000542      0.000416     -0.002318
     -0.73937     -1.33949      7.78819        -0.000794      0.000661     -0.000503
     -0.52701     -1.04505     11.89937        -0.000333      0.000685     -0.000614
     -4.46595      1.93632      9.64379         0.047328      0.039344      0.002425
      0.72653     -3.49374      7.69241         0.001375      0.000679     -0.001561
      0.84466      5.57129      6.66133         0.000159     -0.001013     -0.001535
      0.77270      1.10402      3.07774        -0.000718      0.000720     -0.005979
      0.88454     -1.86620      9.83301        -0.002092     -0.000489      0.000330
      0.87902      1.42827      6.69142        -0.001014      0.000803      0.004420
      1.47898     -4.92121      9.80558        -0.000504      0.001990     -0.002774
      1.92664     -1.14769      7.53046         0.001153     -0.000523     -0.000735
      1.94944     -0.51242      4.85077         0.008354      0.030113      0.005943
     -2.08958      1.05637     12.22689        -0.000955      0.001696     -0.002154
     -5.85415     -1.32530      7.24285        -0.000036     -0.001827     -0.000953
     -1.75181      5.95731      7.16810         0.000243     -0.000947      0.002724
      3.38506      1.20211      3.38187         0.003020      0.003919     -0.009258
      3.69380      0.89895      6.61235         0.001726     -0.000258      0.004397
      4.54425      3.39239      6.99079        -0.000204      0.000277      0.000986
     -4.60405     -1.83922      8.14864        -0.000904      0.000066     -0.001841
     -1.87285     -0.25029      8.20231         0.001176      0.001247     -0.000883
     -1.86843     -0.30557     11.36375         0.000605     -0.000112      0.000410
     -0.66487      5.03202      6.38703        -0.001255      0.000882      0.004328
     -0.60727      1.96325      6.47360         0.001077     -0.002119     -0.000520
     -0.56884      1.96956      3.34322         0.001333     -0.002729      0.000314
      0.73191     -1.93577      8.22475        -0.000045      0.000181     -0.003296
      0.75734     -1.94128     11.43922         0.000335      0.001564      0.001606
      0.88238     -4.99729      8.30521        -0.000009     -0.000344     -0.001164
      2.09002      0.23554      3.39743         0.001544      0.000053      0.003673
      4.92796      1.87852      6.46623         0.000111     -0.003424     -0.000295
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26573447 eV

  ML energy  without entropy=     -319.26573447  ML energy(sigma->0) =     -319.26573447

      MLFF:  cpu time      0.0101: real time      0.0138
     LOOP+:  cpu time      0.0101: real time      0.0138

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10720253
    alpha smaller than MINROT, no rotation 


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      488  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.38370   -14.12156   -13.44777     1.06389    -0.99822    -0.24793
  in kB     -28.64268   -28.12067   -26.77893     2.11855    -1.98777    -0.49372
  external pressure =      -27.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.62 kB
  Total+kin. 34393.243  371859.387  446313.221  -44942.362  382386.051  -57654.077
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12437      0.22870      6.50565        -0.013424      0.004268      0.002197
      0.32780     -4.15885      4.76646         0.001534      0.003154      0.000678
      1.21912     -2.36598      4.80179        -0.007696      0.007305     -0.001078
      0.26377     -1.98911      5.17032         0.000030      0.001666     -0.002490
      1.42358     -2.43622      3.73515         0.001728     -0.004543      0.003394
      1.96524     -2.68417      5.52580        -0.000816     -0.000279      0.008016
     -5.02469     -1.76466      9.71787        -0.002905      0.000756     -0.004314
     -4.20681     -3.37783      7.78791         0.000257     -0.005093     -0.006463
     -3.33754     -0.86557      7.87193        -0.012012     -0.006752     -0.006450
     -1.75849      0.13273      9.79246         0.000458     -0.004198      0.003530
     -1.74541      1.34404      2.42789         0.008304     -0.004842      0.002879
     -1.71684      1.12211      7.34703        -0.000086      0.004020     -0.007397
     -1.04457      1.89998      4.89579        -0.001603     -0.000900      0.012691
     -0.78849      3.52247      6.96984        -0.002243     -0.026019     -0.003725
     -0.73925     -1.33911      7.78802        -0.001643     -0.001997     -0.003593
     -0.52672     -1.04514     11.89908        -0.001564      0.004602      0.008874
     -4.46768      1.93458      9.64464        -0.000133     -0.000109      0.003630
      0.72672     -3.49336      7.69235        -0.000890     -0.016945      0.002256
      0.84461      5.57101      6.66116         0.009826      0.008177     -0.001925
      0.77246      1.10338      3.07788        -0.001004      0.000078     -0.005167
      0.88361     -1.86630      9.83317         0.002816      0.000097     -0.005827
      0.87923      1.42774      6.69136        -0.011706      0.004751     -0.001825
      1.47871     -4.92090      9.80548         0.001802      0.000267      0.007684
      1.92689     -1.14781      7.53024        -0.006198     -0.010316      0.013517
      1.94870     -0.51467      4.85147         0.002314      0.009417     -0.040386
     -2.09001      1.05652     12.22651         0.005046     -0.004672     -0.001400
     -5.85419     -1.32627      7.24266         0.005675      0.015996     -0.002976
     -1.75144      5.95724      7.16817        -0.007014     -0.005113     -0.004953
      3.38515      1.20146      3.38220         0.001607      0.003972      0.000066
      3.69392      0.89847      6.61204         0.017414      0.008483      0.002148
      4.54422      3.39236      6.99060         0.001347     -0.007981      0.004968
     -4.60433     -1.83928      8.14786         0.023733     -0.000215      0.033008
     -1.87303     -0.25030      8.20199         0.008385      0.005455      0.012749
     -1.86798     -0.30569     11.36365        -0.020145      0.002171     -0.007358
     -0.66510      5.03189      6.38692         0.017533      0.002097     -0.014008
     -0.60741      1.96286      6.47327         0.011642      0.008818      0.003711
     -0.56907      1.96941      3.34273         0.011551      0.001371      0.006507
      0.73174     -1.93586      8.22464         0.007653      0.014261      0.001290
      0.75768     -1.94126     11.43959        -0.023433     -0.012311     -0.023444
      0.88263     -4.99704      8.30523        -0.009721     -0.000435     -0.011228
      2.08996      0.23530      3.39618         0.003682     -0.002568      0.039842
      4.92824      1.87834      6.46651        -0.020099      0.004104     -0.017626
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26504680 eV

  ML energy  without entropy=     -319.26504680  ML energy(sigma->0) =     -319.26504680

      MLFF:  cpu time      0.0111: real time      0.0121
     LOOP+:  cpu time      0.0111: real time      0.0121

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.04153425


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      489  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.41495   -14.12467   -13.42192     1.08915    -1.02508    -0.28852
  in kB     -28.70490   -28.12686   -26.72745     2.16885    -2.04128    -0.57454
  external pressure =      -27.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.61 kB
  Total+kin. 34393.180  371859.381  446313.273  -44942.312  382385.998  -57654.158
  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)
 -----------------------------------------------------------------------------------
      2.12390      0.22888      6.50558        -0.002739      0.000586      0.001077
      0.32828     -4.15943      4.76524         0.006891      0.009868      0.003582
      1.21935     -2.36616      4.80144        -0.002472      0.002983      0.000855
      0.26435     -1.98974      5.17120        -0.001881      0.002513     -0.002953
      1.42280     -2.43641      3.73465         0.002721     -0.000881      0.002109
      1.96617     -2.68488      5.52466        -0.002902      0.002068      0.005551
     -5.02476     -1.76465      9.71806        -0.001237      0.000166     -0.000187
     -4.20711     -3.37780      7.78767         0.001396     -0.002164     -0.001894
     -3.33738     -0.86596      7.87163        -0.002356     -0.000215     -0.001303
     -1.75876      0.13263      9.79262         0.000779     -0.001538      0.000692
     -1.74540      1.34410      2.42813         0.002430     -0.001079      0.000129
     -1.71683      1.12203      7.34696         0.000470      0.001090     -0.002469
     -1.04479      1.90044      4.89625         0.000452     -0.001316      0.002594
     -0.78860      3.52230      6.97009        -0.000073     -0.006141     -0.002919
     -0.73932     -1.33936      7.78816        -0.000782      0.000368     -0.001042
     -0.52695     -1.04508     11.89930        -0.000835      0.001583      0.001772
     -4.46781      1.93475      9.64399        -0.007450     -0.008065      0.002736
      0.72654     -3.49367      7.69254         0.000289     -0.004105      0.001282
      0.84464      5.57123      6.66130         0.002390      0.001473     -0.001470
      0.77264      1.10375      3.07808        -0.000582     -0.000849     -0.002105
      0.88431     -1.86622      9.83305        -0.000725     -0.000288     -0.001248
      0.87909      1.42805      6.69115        -0.003376      0.000662     -0.000243
      1.47889     -4.92116      9.80557        -0.000207      0.001153      0.000109
      1.92670     -1.14771      7.53044        -0.000695     -0.002670      0.003446
      1.94876     -0.51477      4.85080         0.000264      0.002124     -0.007642
     -2.08971      1.05635     12.22689         0.000259     -0.000728     -0.000821
     -5.85416     -1.32557      7.24279         0.001344      0.002448     -0.001567
     -1.75166      5.95733      7.16797        -0.000951     -0.001567     -0.000888
      3.38499      1.20171      3.38247         0.001214      0.000868     -0.000364
      3.69377      0.89878      6.61203         0.004872      0.001424      0.000768
      4.54422      3.39236      6.99074        -0.000154     -0.002096      0.001946
     -4.60412     -1.83922      8.14843         0.005393      0.000205      0.006748
     -1.87291     -0.25029      8.20223         0.002821      0.002501      0.002636
     -1.86832     -0.30557     11.36370        -0.004657      0.000947     -0.001808
     -0.66487      5.03193      6.38693         0.004125      0.000295     -0.001076
     -0.60737      1.96317      6.47353         0.002620      0.001110      0.000923
     -0.56899      1.96956      3.34311         0.002660     -0.001078      0.002097
      0.73182     -1.93585      8.22472         0.001211      0.002904     -0.002262
      0.75741     -1.94127     11.43930        -0.005878     -0.001888     -0.004852
      0.88248     -4.99721      8.30522        -0.001803      0.000019     -0.003790
      2.08998      0.23538      3.39664         0.001858     -0.001494      0.006813
      4.92805      1.87850      6.46628        -0.004704     -0.001196     -0.004961
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26512180 eV

  ML energy  without entropy=     -319.26512180  ML energy(sigma->0) =     -319.26512180

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.01255724


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      490  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.44260   -14.15151   -13.43942     1.05569    -1.04262    -0.29365
  in kB     -28.75996   -28.18031   -26.76231     2.10223    -2.07619    -0.58475
  external pressure =      -27.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.56 kB
  Total+kin. 34393.125  371859.327  446313.238  -44942.378  382385.963  -57654.168
  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)
 -----------------------------------------------------------------------------------
      2.12390      0.22885      6.50495        -0.002710     -0.000044     -0.006933
      0.32898     -4.15633      4.76575         0.019332      0.054347      0.009530
      1.21615     -2.37413      4.80113        -0.045375     -0.095956     -0.000078
      0.26433     -1.98978      5.17112        -0.002544      0.004218     -0.002907
      1.42279     -2.43657      3.73436         0.001583     -0.004075     -0.000110
      1.96600     -2.68534      5.52467        -0.005377     -0.002338      0.006047
     -5.02475     -1.76459      9.71809        -0.001042      0.000926      0.000109
     -4.20713     -3.37776      7.78766         0.001252     -0.001774     -0.002113
     -3.33744     -0.86583      7.87170        -0.002940      0.001116     -0.000544
     -1.75883      0.13276      9.79263         0.000235     -0.000434      0.000748
     -1.74538      1.34414      2.42814         0.002681     -0.000540      0.000192
     -1.71695      1.12216      7.34706        -0.000871      0.002363     -0.001300
     -1.04480      1.90043      4.89624         0.000317     -0.001417      0.002541
     -0.78870      3.52229      6.97011        -0.001064     -0.006235     -0.002879
     -0.73934     -1.33939      7.78816        -0.001036     -0.000184     -0.001345
     -0.52694     -1.04507     11.89930        -0.000581      0.001685      0.001780
     -4.46585      1.93643      9.64410         0.015720      0.008761      0.001957
      0.72659     -3.49363      7.69233         0.000919     -0.003675     -0.000957
      0.84465      5.57121      6.66128         0.002584      0.001268     -0.001718
      0.77263      1.10391      3.07765        -0.000473      0.000814     -0.007048
      0.88430     -1.86623      9.83305        -0.000882     -0.000405     -0.001203
      0.87906      1.42818      6.69150        -0.003704      0.002128      0.003856
      1.47892     -4.92111      9.80555         0.000154      0.001727     -0.000146
      1.92670     -1.14770      7.53041        -0.000636     -0.003124      0.002495
      1.94940     -0.51232      4.85101         0.008897      0.031507     -0.005438
     -2.08969      1.05644     12.22676         0.000661      0.000242     -0.002297
     -5.85416     -1.32554      7.24280         0.001457      0.002837     -0.001392
     -1.75174      5.95727      7.16820        -0.001658     -0.001950      0.001182
      3.38513      1.20202      3.38178         0.002681      0.004792     -0.009232
      3.69386      0.89884      6.61236         0.005957      0.002141      0.004852
      4.54426      3.39239      6.99075         0.000288     -0.001721      0.002034
     -4.60412     -1.83924      8.14846         0.005332     -0.000067      0.007064
     -1.87289     -0.25029      8.20223         0.003166      0.002377      0.002563
     -1.86832     -0.30561     11.36373        -0.004591      0.000491     -0.001451
     -0.66495      5.03201      6.38704         0.003195      0.001191      0.000177
     -0.60727      1.96314      6.47351         0.003761      0.000865      0.000801
     -0.56887      1.96951      3.34309         0.004137     -0.001814      0.001882
      0.73189     -1.93577      8.22473         0.001976      0.003862     -0.002219
      0.75743     -1.94128     11.43931        -0.005662     -0.001956     -0.004717
      0.88243     -4.99722      8.30522        -0.002334     -0.000218     -0.003793
      2.09000      0.23552      3.39728         0.002274     -0.000053      0.014671
      4.92802      1.87847      6.46631        -0.005079     -0.001679     -0.004662
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26575119 eV

  ML energy  without entropy=     -319.26575119  ML energy(sigma->0) =     -319.26575119

      MLFF:  cpu time      0.0114: real time      0.0119
     LOOP+:  cpu time      0.0114: real time      0.0119

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10614316
    curvature along the dimer direction:  -12.5823
    trial alpha (deg):    2.3201


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      491  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.46843   -14.17461   -13.44141     1.02862    -1.04333    -0.29488
  in kB     -28.81140   -28.22630   -26.76626     2.04833    -2.07762    -0.58721
  external pressure =      -27.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283711.23 kB
  total pressure  = 283683.30 kB
  Total+kin. 31808.037  378565.842  440676.013  -36901.093  384382.844  -48773.029
  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)
 -----------------------------------------------------------------------------------
      2.12390      0.22884      6.50495        -0.002796     -0.000177     -0.007297
      0.32913     -4.15612      4.76573        -0.014776      0.021282      0.009386
      1.21605     -2.37407      4.80125        -0.041517     -0.098042     -0.005130
      0.26432     -1.98969      5.17116        -0.005156      0.005065     -0.001721
      1.42275     -2.43661      3.73442         0.000917     -0.003296      0.002214
      1.96598     -2.68528      5.52468        -0.005645     -0.002286      0.006670
     -5.02475     -1.76459      9.71809        -0.001028      0.000756      0.000046
     -4.20713     -3.37776      7.78766         0.001219     -0.001858     -0.002086
     -3.33743     -0.86584      7.87169        -0.002782      0.001222     -0.000565
     -1.75882      0.13274      9.79263         0.000331     -0.000371      0.000722
     -1.74538      1.34414      2.42814         0.002720     -0.000552      0.000213
     -1.71695      1.12214      7.34706        -0.000929      0.002519     -0.001206
     -1.04480      1.90043      4.89625         0.000252     -0.001371      0.002657
     -0.78869      3.52229      6.97010        -0.001275     -0.006354     -0.002597
     -0.73934     -1.33940      7.78814        -0.001086     -0.000140     -0.001371
     -0.52693     -1.04507     11.89930        -0.000581      0.001711      0.001800
     -4.46591      1.93626      9.64401         0.049413      0.041698      0.002734
      0.72659     -3.49363      7.69235         0.000975     -0.003682     -0.001228
      0.84465      5.57121      6.66128         0.002691      0.001267     -0.001692
      0.77264      1.10389      3.07767        -0.000861      0.001034     -0.007013
      0.88430     -1.86623      9.83305        -0.000888     -0.000357     -0.001233
      0.87906      1.42817      6.69149        -0.003829      0.002183      0.003886
      1.47892     -4.92112      9.80555         0.000178      0.001689     -0.000193
      1.92671     -1.14772      7.53039        -0.000712     -0.003117      0.002676
      1.94942     -0.51238      4.85099         0.009050      0.032583     -0.005084
     -2.08968      1.05643     12.22676         0.000677      0.000353     -0.002354
     -5.85415     -1.32554      7.24280         0.001431      0.002772     -0.001433
     -1.75173      5.95728      7.16817        -0.001804     -0.002164      0.001330
      3.38512      1.20202      3.38177         0.003147      0.004965     -0.009107
      3.69386      0.89884      6.61236         0.005981      0.002134      0.004870
      4.54425      3.39239      6.99075         0.000305     -0.001726      0.002013
     -4.60412     -1.83924      8.14845         0.005315     -0.000078      0.007081
     -1.87289     -0.25029      8.20223         0.003067      0.002247      0.002556
     -1.86832     -0.30561     11.36373        -0.004662      0.000301     -0.001472
     -0.66495      5.03201      6.38703         0.003286      0.001512     -0.000053
     -0.60728      1.96314      6.47351         0.004126      0.000521      0.000422
     -0.56887      1.96950      3.34309         0.004374     -0.001909      0.001808
      0.73189     -1.93577      8.22473         0.002137      0.004028     -0.002084
      0.75743     -1.94128     11.43931        -0.005616     -0.001973     -0.004706
      0.88243     -4.99723      8.30522        -0.002718     -0.000501     -0.003691
      2.09001      0.23551      3.39727         0.002173     -0.000269      0.014829
      4.92802      1.87847      6.46631        -0.005102     -0.001619     -0.004602
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26574953 eV

  ML energy  without entropy=     -319.26574953  ML energy(sigma->0) =     -319.26574953

      MLFF:  cpu time      0.0115: real time      0.0118
     LOOP+:  cpu time      0.0115: real time      0.0118

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10659385
    alpha smaller than MINROT, no rotation 


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      492  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.38247   -14.12741   -13.45399     1.05032    -0.99116    -0.24014
  in kB     -28.64022   -28.13231   -26.79132     2.09154    -1.97373    -0.47819
  external pressure =      -27.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.61 kB
  Total+kin. 34393.245  371859.375  446313.209  -44942.389  382386.065  -57654.062
  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)
 -----------------------------------------------------------------------------------
      2.12452      0.22865      6.50568        -0.016319      0.005520      0.002453
      0.32767     -4.15860      4.76689        -0.010631     -0.009120     -0.000553
      1.21903     -2.36590      4.80191        -0.008829      0.007870     -0.001555
      0.26356     -1.98888      5.17001         0.000395      0.001604     -0.002225
      1.42386     -2.43616      3.73533         0.001387     -0.005674      0.003779
      1.96491     -2.68391      5.52622        -0.000483     -0.000731      0.008475
     -5.02467     -1.76467      9.71781        -0.003362      0.000907     -0.004816
     -4.20670     -3.37785      7.78798        -0.000057     -0.005491     -0.007636
     -3.33760     -0.86543      7.87202        -0.013621     -0.008154     -0.007875
     -1.75840      0.13276      9.79241         0.000371     -0.004896      0.004328
     -1.74541      1.34402      2.42781         0.009465     -0.005749      0.003327
     -1.71684      1.12215      7.34704        -0.000388      0.004549     -0.008559
     -1.04449      1.89982      4.89565        -0.002183     -0.000765      0.015708
     -0.78846      3.52249      6.96974        -0.002815     -0.030594     -0.003878
     -0.73923     -1.33902      7.78797        -0.001698     -0.002842     -0.004439
     -0.52665     -1.04515     11.89901        -0.002386      0.005761      0.010915
     -4.46767      1.93448      9.64488         0.012628      0.012618      0.004206
      0.72678     -3.49328      7.69229        -0.001367     -0.019624      0.002295
      0.84461      5.57094      6.66111         0.011638      0.009839     -0.002012
      0.77240      1.10325      3.07780        -0.000201     -0.000122     -0.005933
      0.88336     -1.86633      9.83321         0.003879      0.000232     -0.007992
      0.87926      1.42765      6.69143        -0.013057      0.005438     -0.002171
      1.47865     -4.92081      9.80546         0.002300     -0.000116      0.009287
      1.92695     -1.14786      7.53019        -0.007075     -0.011753      0.015826
      1.94868     -0.51462      4.85166         0.003001      0.011451     -0.048831
     -2.09011      1.05657     12.22638         0.006548     -0.005871     -0.001596
     -5.85419     -1.32649      7.24261         0.006941      0.019673     -0.003325
     -1.75137      5.95720      7.16823        -0.008602     -0.006209     -0.006038
      3.38521      1.20138      3.38210         0.001200      0.004646      0.000267
      3.69399      0.89837      6.61204         0.019109      0.009271      0.002625
      4.54422      3.39234      6.99056         0.001637     -0.009668      0.005745
     -4.60438     -1.83930      8.14771         0.028163     -0.000842      0.039750
     -1.87305     -0.25028      8.20193         0.009245      0.006268      0.015188
     -1.86789     -0.30573     11.36363        -0.023826      0.002602     -0.008638
     -0.66515      5.03188      6.38691         0.021037      0.002122     -0.017802
     -0.60741      1.96276      6.47318         0.013597      0.010940      0.004110
     -0.56909      1.96935      3.34262         0.013754      0.002201      0.007666
      0.73172     -1.93585      8.22460         0.008751      0.016553      0.003204
      0.75774     -1.94126     11.43966        -0.027766     -0.015439     -0.028138
      0.88267     -4.99698      8.30521        -0.011682     -0.000939     -0.012689
      2.08996      0.23527      3.39606         0.003906     -0.002149      0.048311
      4.92828      1.87827      6.46656        -0.022602      0.006681     -0.020766
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26500543 eV

  ML energy  without entropy=     -319.26500543  ML energy(sigma->0) =     -319.26500543

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.05024509


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      493  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.41420   -14.12473   -13.42267     1.08824    -1.02429    -0.28740
  in kB     -28.70340   -28.12699   -26.72894     2.16705    -2.03971    -0.57230
  external pressure =      -27.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.61 kB
  Total+kin. 34393.182  371859.381  446313.271  -44942.313  382385.999  -57654.156
  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)
 -----------------------------------------------------------------------------------
      2.12392      0.22887      6.50558        -0.003054      0.000701      0.001108
      0.32827     -4.15941      4.76528         0.006484      0.009428      0.003486
      1.21934     -2.36615      4.80145        -0.002620      0.003097      0.000799
      0.26434     -1.98972      5.17117        -0.001829      0.002492     -0.002936
      1.42283     -2.43640      3.73467         0.002690     -0.000993      0.002148
      1.96614     -2.68485      5.52469        -0.002845      0.002002      0.005619
     -5.02476     -1.76465      9.71805        -0.001286      0.000183     -0.000295
     -4.20710     -3.37780      7.78768         0.001363     -0.002241     -0.002028
     -3.33739     -0.86595      7.87163        -0.002618     -0.000399     -0.001456
     -1.75875      0.13264      9.79262         0.000769     -0.001616      0.000777
     -1.74540      1.34410      2.42813         0.002593     -0.001187      0.000203
     -1.71683      1.12203      7.34696         0.000450      0.001170     -0.002610
     -1.04478      1.90043      4.89624         0.000391     -0.001303      0.002899
     -0.78860      3.52231      6.97009        -0.000136     -0.006710     -0.002941
     -0.73932     -1.33936      7.78815        -0.000803      0.000294     -0.001121
     -0.52694     -1.04508     11.89929        -0.000871      0.001680      0.001984
     -4.46781      1.93475      9.64401        -0.006984     -0.007586      0.002770
      0.72654     -3.49366      7.69254         0.000251     -0.004466      0.001305
      0.84464      5.57122      6.66129         0.002605      0.001668     -0.001482
      0.77263      1.10374      3.07807        -0.000573     -0.000832     -0.002194
      0.88429     -1.86622      9.83305        -0.000618     -0.000276     -0.001405
      0.87909      1.42804      6.69116        -0.003602      0.000773     -0.000288
      1.47888     -4.92116      9.80556        -0.000149      0.001124      0.000322
      1.92671     -1.14771      7.53044        -0.000843     -0.002882      0.003733
      1.94876     -0.51477      4.85082         0.000328      0.002343     -0.008602
     -2.08972      1.05635     12.22687         0.000405     -0.000848     -0.000839
     -5.85416     -1.32559      7.24278         0.001474      0.002848     -0.001608
     -1.75166      5.95733      7.16798        -0.001129     -0.001675     -0.001007
      3.38499      1.20171      3.38246         0.001214      0.000955     -0.000349
      3.69377      0.89877      6.61203         0.005203      0.001607      0.000811
      4.54422      3.39236      6.99073        -0.000112     -0.002272      0.002034
     -4.60412     -1.83923      8.14841         0.005921      0.000181      0.007515
     -1.87292     -0.25029      8.20222         0.002971      0.002589      0.002928
     -1.86831     -0.30558     11.36370        -0.005103      0.000985     -0.001967
     -0.66487      5.03193      6.38693         0.004519      0.000338     -0.001465
     -0.60738      1.96316      6.47352         0.002875      0.001339      0.000998
     -0.56899      1.96956      3.34310         0.002918     -0.001002      0.002226
      0.73182     -1.93585      8.22472         0.001387      0.003221     -0.002135
      0.75742     -1.94127     11.43931        -0.006385     -0.002203     -0.005393
      0.88248     -4.99721      8.30522        -0.002033     -0.000003     -0.003997
      2.08998      0.23538      3.39663         0.001906     -0.001511      0.007780
      4.92806      1.87850      6.46629        -0.005120     -0.001013     -0.005328
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26512187 eV

  ML energy  without entropy=     -319.26512187  ML energy(sigma->0) =     -319.26512187

      MLFF:  cpu time      0.0115: real time      0.0118
     LOOP+:  cpu time      0.0115: real time      0.0118

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.01196207


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      494  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.44185   -14.15159   -13.44018     1.05479    -1.04182    -0.29252
  in kB     -28.75848   -28.18046   -26.76382     2.10042    -2.07460    -0.58251
  external pressure =      -27.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.56 kB
  Total+kin. 34393.127  371859.327  446313.236  -44942.380  382385.964  -57654.166
  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)
 -----------------------------------------------------------------------------------
      2.12391      0.22884      6.50495        -0.003025      0.000071     -0.006899
      0.32897     -4.15631      4.76579         0.018924      0.053902      0.009431
      1.21614     -2.37412      4.80114        -0.045526     -0.095845     -0.000133
      0.26431     -1.98976      5.17109        -0.002490      0.004197     -0.002890
      1.42281     -2.43656      3.73438         0.001551     -0.004187     -0.000070
      1.96597     -2.68532      5.52471        -0.005320     -0.002402      0.006115
     -5.02475     -1.76459      9.71808        -0.001091      0.000944      0.000001
     -4.20712     -3.37776      7.78767         0.001218     -0.001851     -0.002246
     -3.33744     -0.86581      7.87171        -0.003202      0.000932     -0.000697
     -1.75882      0.13276      9.79263         0.000225     -0.000512      0.000833
     -1.74538      1.34414      2.42813         0.002844     -0.000648      0.000266
     -1.71695      1.12216      7.34706        -0.000891      0.002443     -0.001442
     -1.04479      1.90042      4.89623         0.000256     -0.001405      0.002845
     -0.78870      3.52230      6.97010        -0.001127     -0.006804     -0.002902
     -0.73934     -1.33938      7.78815        -0.001057     -0.000259     -0.001424
     -0.52693     -1.04507     11.89929        -0.000617      0.001783      0.001992
     -4.46584      1.93642      9.64412         0.016190      0.009247      0.001992
      0.72660     -3.49362      7.69232         0.000880     -0.004036     -0.000934
      0.84465      5.57121      6.66128         0.002799      0.001463     -0.001730
      0.77263      1.10390      3.07765        -0.000464      0.000830     -0.007137
      0.88428     -1.86623      9.83306        -0.000775     -0.000393     -0.001360
      0.87907      1.42817      6.69151        -0.003929      0.002240      0.003811
      1.47892     -4.92111      9.80555         0.000212      0.001697      0.000067
      1.92671     -1.14771      7.53040        -0.000785     -0.003336      0.002782
      1.94940     -0.51231      4.85103         0.008961      0.031728     -0.006405
     -2.08970      1.05644     12.22674         0.000808      0.000123     -0.002315
     -5.85416     -1.32556      7.24280         0.001587      0.003236     -0.001432
     -1.75173      5.95726      7.16820        -0.001836     -0.002056      0.001063
      3.38514      1.20201      3.38177         0.002680      0.004880     -0.009217
      3.69386      0.89883      6.61236         0.006288      0.002323      0.004896
      4.54426      3.39239      6.99074         0.000330     -0.001897      0.002122
     -4.60413     -1.83924      8.14844         0.005860     -0.000091      0.007831
     -1.87289     -0.25029      8.20222         0.003315      0.002464      0.002854
     -1.86831     -0.30561     11.36373        -0.005037      0.000529     -0.001610
     -0.66496      5.03201      6.38704         0.003588      0.001233     -0.000212
     -0.60727      1.96313      6.47350         0.004016      0.001093      0.000875
     -0.56887      1.96950      3.34308         0.004395     -0.001738      0.002012
      0.73189     -1.93577      8.22473         0.002152      0.004179     -0.002092
      0.75744     -1.94128     11.43932        -0.006170     -0.002271     -0.005257
      0.88243     -4.99722      8.30522        -0.002564     -0.000240     -0.004000
      2.09000      0.23552      3.39726         0.002321     -0.000073      0.015642
      4.92803      1.87846      6.46632        -0.005495     -0.001496     -0.005029
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26575195 eV

  ML energy  without entropy=     -319.26575195  ML energy(sigma->0) =     -319.26575195

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10610759
    curvature along the dimer direction:  -12.5826
    trial alpha (deg):    2.3189


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      495  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.46765   -14.17465   -13.44215     1.02775    -1.04254    -0.29376
  in kB     -28.80984   -28.22640   -26.76774     2.04658    -2.07605    -0.58496
  external pressure =      -27.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283713.63 kB
  total pressure  = 283685.69 kB
  Total+kin. 31802.596  378582.952  440671.526  -36890.872  384387.981  -48758.418
  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)
 -----------------------------------------------------------------------------------
      2.12392      0.22883      6.50495        -0.003112     -0.000063     -0.007267
      0.32911     -4.15610      4.76577        -0.015143      0.020876      0.009288
      1.21604     -2.37406      4.80126        -0.041664     -0.097933     -0.005188
      0.26430     -1.98967      5.17113        -0.005107      0.005046     -0.001702
      1.42278     -2.43661      3.73444         0.000885     -0.003409      0.002254
      1.96596     -2.68526      5.52472        -0.005588     -0.002350      0.006739
     -5.02474     -1.76459      9.71808        -0.001078      0.000773     -0.000061
     -4.20712     -3.37777      7.78767         0.001185     -0.001935     -0.002220
     -3.33744     -0.86583      7.87170        -0.003044      0.001038     -0.000718
     -1.75881      0.13274      9.79262         0.000321     -0.000449      0.000806
     -1.74538      1.34414      2.42813         0.002883     -0.000660      0.000287
     -1.71695      1.12215      7.34706        -0.000949      0.002599     -0.001347
     -1.04479      1.90042      4.89623         0.000191     -0.001358      0.002962
     -0.78869      3.52230      6.97009        -0.001338     -0.006924     -0.002620
     -0.73934     -1.33939      7.78814        -0.001107     -0.000215     -0.001450
     -0.52693     -1.04507     11.89929        -0.000617      0.001809      0.002013
     -4.46590      1.93625      9.64403         0.049842      0.042145      0.002768
      0.72659     -3.49363      7.69234         0.000936     -0.004042     -0.001204
      0.84465      5.57121      6.66128         0.002906      0.001461     -0.001704
      0.77263      1.10388      3.07766        -0.000852      0.001050     -0.007102
      0.88428     -1.86623      9.83306        -0.000781     -0.000344     -0.001390
      0.87907      1.42816      6.69150        -0.004053      0.002293      0.003841
      1.47891     -4.92111      9.80554         0.000237      0.001660      0.000020
      1.92671     -1.14773      7.53038        -0.000860     -0.003327      0.002963
      1.94942     -0.51238      4.85101         0.009114      0.032799     -0.006033
     -2.08969      1.05643     12.22675         0.000823      0.000233     -0.002372
     -5.85416     -1.32556      7.24280         0.001561      0.003172     -0.001474
     -1.75172      5.95728      7.16817        -0.001981     -0.002273      0.001210
      3.38512      1.20201      3.38177         0.003146      0.005052     -0.009092
      3.69386      0.89883      6.61236         0.006312      0.002316      0.004914
      4.54425      3.39239      6.99074         0.000347     -0.001903      0.002102
     -4.60413     -1.83924      8.14844         0.005843     -0.000103      0.007848
     -1.87289     -0.25029      8.20222         0.003216      0.002335      0.002848
     -1.86831     -0.30561     11.36373        -0.005108      0.000339     -0.001630
     -0.66495      5.03201      6.38703         0.003677      0.001556     -0.000440
     -0.60728      1.96313      6.47351         0.004379      0.000751      0.000496
     -0.56888      1.96950      3.34308         0.004634     -0.001834      0.001938
      0.73188     -1.93577      8.22472         0.002312      0.004345     -0.001956
      0.75744     -1.94128     11.43932        -0.006124     -0.002288     -0.005247
      0.88244     -4.99722      8.30522        -0.002949     -0.000523     -0.003898
      2.09001      0.23551      3.39726         0.002222     -0.000280      0.015788
      4.92803      1.87846      6.46631        -0.005516     -0.001435     -0.004969
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26575006 eV

  ML energy  without entropy=     -319.26575006  ML energy(sigma->0) =     -319.26575006

      MLFF:  cpu time      0.0144: real time      0.0146
     LOOP+:  cpu time      0.0144: real time      0.0146

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10655377
    alpha smaller than MINROT, no rotation 


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      496  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.51951   -14.22090   -13.40733     0.99398    -1.02891    -0.34065
  in kB     -28.91311   -28.31848   -26.69839     1.97935    -2.04889    -0.67835
  external pressure =      -27.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.49 kB
  Total+kin. 34392.972  371859.189  446313.302  -44942.501  382385.990  -57654.262
  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)
 -----------------------------------------------------------------------------------
      2.12418      0.22874      6.50576        -0.002814      0.004644      0.000330
      0.32828     -4.15797      4.76695        -0.149562     -0.142789     -0.003267
      1.21888     -2.36566      4.80191         0.002288     -0.006789      0.001652
      0.26352     -1.98879      5.16994        -0.004610      0.005380     -0.000554
      1.42394     -2.43627      3.73541         0.001543     -0.003316      0.002537
      1.96485     -2.68388      5.52646        -0.006660      0.004943      0.002167
     -5.02479     -1.76465      9.71782        -0.001485      0.000054      0.010248
     -4.20664     -3.37803      7.78777         0.001468      0.004099     -0.001030
     -3.33778     -0.86554      7.87185         0.014552      0.006042     -0.001846
     -1.75838      0.13261      9.79250         0.000674     -0.001291      0.001219
     -1.74520      1.34393      2.42787        -0.004608      0.000959     -0.004703
     -1.71680      1.12222      7.34682        -0.001877     -0.003360      0.000272
     -1.04450      1.89980      4.89597         0.000190     -0.000866      0.007060
     -0.78849      3.52192      6.96955         0.000323      0.007573     -0.002260
     -0.73930     -1.33904      7.78791         0.001954     -0.002905     -0.003443
     -0.52676     -1.04501     11.89921        -0.011270      0.007179      0.003618
     -4.46826      1.93390      9.64498         0.150175      0.146562      0.007680
      0.72677     -3.49369      7.69244        -0.002322      0.008983     -0.002002
      0.84483      5.57112      6.66101        -0.001110     -0.001191     -0.001042
      0.77239      1.10325      3.07766         0.014267     -0.008018     -0.001094
      0.88344     -1.86634      9.83307         0.001102      0.000210     -0.016066
      0.87895      1.42776      6.69136         0.011333     -0.006165      0.001034
      1.47867     -4.92077      9.80550        -0.001012     -0.001111     -0.007800
      1.92685     -1.14807      7.53052         0.009506      0.007910     -0.003403
      1.94871     -0.51446      4.85084         0.002350      0.002850      0.000000
     -2.09002      1.05647     12.22638         0.003451     -0.002789     -0.001218
     -5.85407     -1.32613      7.24251         0.002707      0.002361     -0.001139
     -1.75150      5.95708      7.16811         0.000125     -0.003627     -0.000595
      3.38528      1.20150      3.38213        -0.007021     -0.001665      0.001119
      3.69438      0.89855      6.61210        -0.022956     -0.016867      0.002481
      4.54421      3.39216      6.99075        -0.002211     -0.003485      0.001519
     -4.60386     -1.83927      8.14842        -0.003930     -0.007969      0.000102
     -1.87279     -0.25007      8.20221        -0.007469      0.002995     -0.002475
     -1.86836     -0.30563     11.36348         0.003933      0.002777      0.001991
     -0.66475      5.03191      6.38680         0.001818     -0.007389     -0.004704
     -0.60717      1.96292      6.47331        -0.005579      0.001479     -0.004593
     -0.56884      1.96930      3.34286        -0.000807      0.001183      0.001914
      0.73185     -1.93559      8.22445        -0.009602     -0.010347      0.012310
      0.75718     -1.94144     11.43918         0.001346     -0.006182      0.001197
      0.88248     -4.99701      8.30489         0.001403     -0.006315      0.005101
      2.09012      0.23516      3.39677        -0.002224      0.009615     -0.002078
      4.92784      1.87822      6.46609         0.022619      0.016639     -0.000239
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26495569 eV

  ML energy  without entropy=     -319.26495569  ML energy(sigma->0) =     -319.26495569

      MLFF:  cpu time      0.0103: real time      0.0218
     LOOP+:  cpu time      0.0103: real time      0.0218

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.20998106


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      497  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.43289   -14.14173   -13.41992     1.07153    -1.02509    -0.29680
  in kB     -28.74063   -28.16084   -26.72347     2.13376    -2.04130    -0.59103
  external pressure =      -27.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.59 kB
  Total+kin. 34393.145  371859.347  446313.277  -44942.347  382385.998  -57654.174
  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)
 -----------------------------------------------------------------------------------
      2.12396      0.22885      6.50561        -0.003012      0.001398      0.000971
      0.32827     -4.15916      4.76557        -0.021229     -0.017549      0.002303
      1.21926     -2.36607      4.80153        -0.001751      0.001347      0.000947
      0.26419     -1.98956      5.17095        -0.002329      0.003004     -0.002511
      1.42302     -2.43638      3.73480         0.002489     -0.001403      0.002209
      1.96591     -2.68468      5.52501        -0.003514      0.002521      0.005016
     -5.02476     -1.76465      9.71801        -0.001321      0.000160      0.001568
     -4.20702     -3.37784      7.78769         0.001381     -0.001121     -0.001852
     -3.33746     -0.86588      7.87167         0.000417      0.000739     -0.001524
     -1.75868      0.13263      9.79259         0.000751     -0.001557      0.000854
     -1.74537      1.34407      2.42808         0.001320     -0.000808     -0.000664
     -1.71683      1.12207      7.34694         0.000039      0.000369     -0.002101
     -1.04473      1.90032      4.89619         0.000355     -0.001226      0.003634
     -0.78858      3.52224      6.96999        -0.000055     -0.004187     -0.002821
     -0.73932     -1.33930      7.78811        -0.000317     -0.000271     -0.001531
     -0.52691     -1.04507     11.89928        -0.002709      0.002652      0.002273
     -4.46789      1.93460      9.64418         0.020925      0.019736      0.003624
      0.72658     -3.49367      7.69252        -0.000204     -0.002091      0.000723
      0.84467      5.57120      6.66124         0.001949      0.001163     -0.001405
      0.77259      1.10365      3.07800         0.002050     -0.002102     -0.002000
      0.88414     -1.86624      9.83305        -0.000314     -0.000190     -0.003995
      0.87907      1.42799      6.69119        -0.000963     -0.000453     -0.000055
      1.47885     -4.92109      9.80555        -0.000301      0.000729     -0.001114
      1.92673     -1.14777      7.53045         0.000984     -0.000975      0.002473
      1.94875     -0.51472      4.85082         0.000686      0.002433     -0.007082
     -2.08977      1.05637     12.22679         0.000943     -0.001191     -0.000906
     -5.85415     -1.32569      7.24274         0.001692      0.002762     -0.001525
     -1.75163      5.95728      7.16800        -0.000908     -0.002020     -0.000935
      3.38504      1.20167      3.38240        -0.000242      0.000492     -0.000090
      3.69388      0.89874      6.61204         0.000230     -0.001654      0.001105
      4.54422      3.39233      6.99074        -0.000483     -0.002486      0.001943
     -4.60408     -1.83923      8.14841         0.004180     -0.001259      0.006205
     -1.87289     -0.25025      8.20222         0.001126      0.002659      0.001973
     -1.86832     -0.30559     11.36366        -0.003505      0.001300     -0.001267
     -0.66485      5.03193      6.38691         0.004041     -0.001029     -0.002037
     -0.60734      1.96312      6.47348         0.001383      0.001364      0.000009
     -0.56897      1.96951      3.34306         0.002260     -0.000616      0.002171
      0.73183     -1.93580      8.22467        -0.000552      0.000824      0.000416
      0.75738     -1.94130     11.43929        -0.005020     -0.002906     -0.004228
      0.88248     -4.99717      8.30516        -0.001425     -0.001117     -0.002388
      2.09001      0.23534      3.39665         0.001175      0.000455      0.006040
      4.92802      1.87845      6.46625        -0.000222      0.002101     -0.004427
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26512991 eV

  ML energy  without entropy=     -319.26512991  ML energy(sigma->0) =     -319.26512991

      MLFF:  cpu time      0.0099: real time      0.0221
     LOOP+:  cpu time      0.0099: real time      0.0221

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.02899124


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      498  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.46054   -14.16877   -13.43745     1.03797    -1.04263    -0.30194
  in kB     -28.79568   -28.21467   -26.75837     2.06695    -2.07621    -0.60125
  external pressure =      -27.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.54 kB
  Total+kin. 34393.090  371859.293  446313.242  -44942.414  382385.963  -57654.185
  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)
 -----------------------------------------------------------------------------------
      2.12396      0.22882      6.50499        -0.002982      0.000768     -0.007037
      0.32897     -4.15605      4.76608        -0.008769      0.026848      0.008211
      1.21606     -2.37404      4.80122        -0.044687     -0.097624      0.000044
      0.26417     -1.98959      5.17087        -0.002979      0.004720     -0.002467
      1.42301     -2.43654      3.73451         0.001346     -0.004602     -0.000002
      1.96574     -2.68514      5.52502        -0.005993     -0.001879      0.005509
     -5.02475     -1.76459      9.71804        -0.001126      0.000921      0.001864
     -4.20704     -3.37780      7.78769         0.001237     -0.000730     -0.002070
     -3.33751     -0.86574      7.87175        -0.000167      0.002069     -0.000765
     -1.75876      0.13276      9.79260         0.000208     -0.000457      0.000911
     -1.74535      1.34411      2.42809         0.001571     -0.000268     -0.000601
     -1.71694      1.12219      7.34704        -0.001300      0.001641     -0.000935
     -1.04474      1.90031      4.89618         0.000220     -0.001327      0.003580
     -0.78868      3.52223      6.97000        -0.001046     -0.004280     -0.002782
     -0.73934     -1.33933      7.78811        -0.000570     -0.000825     -0.001836
     -0.52690     -1.04506     11.89927        -0.002455      0.002754      0.002281
     -4.46592      1.93627      9.64430         0.044102      0.036684      0.002869
      0.72664     -3.49363      7.69230         0.000426     -0.001661     -0.001514
      0.84468      5.57119      6.66123         0.002143      0.000958     -0.001653
      0.77259      1.10381      3.07757         0.002159     -0.000440     -0.006943
      0.88413     -1.86625      9.83306        -0.000471     -0.000307     -0.003951
      0.87904      1.42812      6.69155        -0.001291      0.001014      0.004045
      1.47888     -4.92104      9.80553         0.000060      0.001302     -0.001369
      1.92673     -1.14777      7.53042         0.001043     -0.001432      0.001518
      1.94939     -0.51226      4.85103         0.009320      0.031811     -0.004883
     -2.08975      1.05646     12.22666         0.001346     -0.000221     -0.002380
     -5.85414     -1.32566      7.24275         0.001805      0.003150     -0.001349
     -1.75171      5.95722      7.16823        -0.001615     -0.002402      0.001137
      3.38519      1.20197      3.38171         0.001224      0.004416     -0.008959
      3.69397      0.89879      6.61237         0.001315     -0.000939      0.005190
      4.54425      3.39236      6.99075        -0.000041     -0.002111      0.002031
     -4.60408     -1.83925      8.14844         0.004120     -0.001532      0.006521
     -1.87287     -0.25025      8.20222         0.001469      0.002536      0.001899
     -1.86832     -0.30562     11.36369        -0.003440      0.000846     -0.000911
     -0.66493      5.03201      6.38701         0.003112     -0.000135     -0.000784
     -0.60724      1.96309      6.47346         0.002524      0.001116     -0.000114
     -0.56885      1.96946      3.34303         0.003735     -0.001352      0.001957
      0.73189     -1.93572      8.22468         0.000212      0.001782      0.000460
      0.75740     -1.94131     11.43930        -0.004804     -0.002973     -0.004093
      0.88243     -4.99718      8.30516        -0.001956     -0.001353     -0.002393
      2.09003      0.23548      3.39729         0.001592      0.001897      0.013893
      4.92799      1.87841      6.46628        -0.000596      0.001619     -0.004128
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26576585 eV

  ML energy  without entropy=     -319.26576585  ML energy(sigma->0) =     -319.26576585

      MLFF:  cpu time      0.0115: real time      0.0119
     LOOP+:  cpu time      0.0115: real time      0.0119

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10736546
    curvature along the dimer direction:  -12.5851
    trial alpha (deg):    2.3035


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      499  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.48591   -14.19154   -13.43945     1.01127    -1.04334    -0.30315
  in kB     -28.84621   -28.26002   -26.76237     2.01378    -2.07763    -0.60368
  external pressure =      -27.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283720.29 kB
  total pressure  = 283692.33 kB
  Total+kin. 31692.693  378691.222  440693.089  -36786.309  384466.811  -48641.701
  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)
 -----------------------------------------------------------------------------------
      2.12396      0.22881      6.50498        -0.003070      0.000631     -0.007409
      0.32911     -4.15584      4.76606        -0.042376     -0.005727      0.008083
      1.21595     -2.37398      4.80134        -0.040771     -0.099714     -0.005088
      0.26415     -1.98951      5.17092        -0.005635      0.005573     -0.001263
      1.42297     -2.43659      3.73457         0.000672     -0.003822      0.002356
      1.96573     -2.68509      5.52503        -0.006254     -0.001836      0.006146
     -5.02475     -1.76459      9.71804        -0.001112      0.000751      0.001801
     -4.20704     -3.37781      7.78768         0.001204     -0.000816     -0.002043
     -3.33751     -0.86576      7.87174        -0.000007      0.002177     -0.000786
     -1.75874      0.13274      9.79260         0.000303     -0.000391      0.000882
     -1.74535      1.34411      2.42809         0.001610     -0.000281     -0.000580
     -1.71694      1.12218      7.34703        -0.001361      0.001796     -0.000838
     -1.04474      1.90031      4.89618         0.000155     -0.001281      0.003697
     -0.78867      3.52223      6.97000        -0.001256     -0.004404     -0.002501
     -0.73934     -1.33933      7.78810        -0.000625     -0.000777     -0.001859
     -0.52689     -1.04506     11.89928        -0.002456      0.002781      0.002300
     -4.46599      1.93611      9.64421         0.077287      0.069135      0.003636
      0.72664     -3.49363      7.69232         0.000481     -0.001666     -0.001784
      0.84468      5.57119      6.66123         0.002251      0.000958     -0.001627
      0.77259      1.10380      3.07759         0.001766     -0.000217     -0.006909
      0.88413     -1.86625      9.83306        -0.000477     -0.000258     -0.003978
      0.87904      1.42811      6.69153        -0.001414      0.001067      0.004075
      1.47888     -4.92104      9.80553         0.000084      0.001265     -0.001418
      1.92674     -1.14779      7.53040         0.000966     -0.001424      0.001701
      1.94941     -0.51232      4.85102         0.009471      0.032890     -0.004524
     -2.08975      1.05646     12.22666         0.001363     -0.000112     -0.002439
     -5.85414     -1.32566      7.24275         0.001779      0.003086     -0.001390
     -1.75170      5.95724      7.16820        -0.001758     -0.002621      0.001277
      3.38517      1.20198      3.38171         0.001696      0.004592     -0.008835
      3.69397      0.89879      6.61237         0.001345     -0.000941      0.005208
      4.54425      3.39236      6.99074        -0.000024     -0.002116      0.002011
     -4.60408     -1.83925      8.14844         0.004101     -0.001544      0.006539
     -1.87287     -0.25026      8.20222         0.001373      0.002401      0.001890
     -1.86832     -0.30562     11.36369        -0.003511      0.000653     -0.000927
     -0.66493      5.03200      6.38701         0.003198      0.000189     -0.001011
     -0.60724      1.96309      6.47347         0.002888      0.000780     -0.000493
     -0.56885      1.96945      3.34304         0.003977     -0.001449      0.001881
      0.73189     -1.93572      8.22468         0.000376      0.001947      0.000593
      0.75740     -1.94131     11.43930        -0.004758     -0.002990     -0.004083
      0.88244     -4.99719      8.30516        -0.002342     -0.001638     -0.002287
      2.09003      0.23547      3.39728         0.001489      0.001676      0.014064
      4.92799      1.87841      6.46628        -0.000623      0.001676     -0.004068
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26574814 eV

  ML energy  without entropy=     -319.26574814  ML energy(sigma->0) =     -319.26574814

      MLFF:  cpu time      0.0101: real time      0.0216
     LOOP+:  cpu time      0.0101: real time      0.0216

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10784759
    alpha smaller than MINROT, no rotation 


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      500  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.52995   -14.22932   -13.40304     0.98709    -1.03027    -0.35046
  in kB     -28.93391   -28.33525   -26.68985     1.96563    -2.05161    -0.69788
  external pressure =      -27.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.48 kB
  Total+kin. 34392.951  371859.172  446313.310  -44942.515  382385.987  -57654.281
  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)
 -----------------------------------------------------------------------------------
      2.12422      0.22872      6.50579        -0.002531      0.005160      0.000171
      0.32823     -4.15776      4.76725        -0.164998     -0.157947     -0.004216
      1.21879     -2.36556      4.80200         0.003267     -0.008434      0.001867
      0.26337     -1.98862      5.16971        -0.005084      0.005912     -0.000151
      1.42414     -2.43625      3.73555         0.001313     -0.003763      0.002593
      1.96462     -2.68370      5.52678        -0.007415      0.005462      0.001463
     -5.02480     -1.76465      9.71778        -0.001479      0.000029      0.012081
     -4.20656     -3.37807      7.78779         0.001510      0.005263     -0.000692
     -3.33785     -0.86546      7.87188         0.017713      0.007234     -0.001750
     -1.75832      0.13260      9.79248         0.000611     -0.001132      0.001188
     -1.74516      1.34390      2.42782        -0.005955      0.001503     -0.005591
     -1.71679      1.12226      7.34679        -0.002284     -0.004237      0.000906
     -1.04445      1.89969      4.89593         0.000202     -0.000789      0.007311
     -0.78847      3.52184      6.96945         0.000527      0.010732     -0.002122
     -0.73930     -1.33899      7.78786         0.002397     -0.003372     -0.003784
     -0.52673     -1.04499     11.89920        -0.012919      0.007919      0.003727
     -4.46829      1.93380      9.64516         0.165850      0.162068      0.008256
      0.72681     -3.49370      7.69242        -0.002818      0.011623     -0.002598
      0.84486      5.57110      6.66096        -0.002016     -0.001922     -0.000957
      0.77235      1.10316      3.07759         0.016691     -0.009114     -0.000816
      0.88329     -1.86636      9.83307         0.001352      0.000269     -0.018166
      0.87892      1.42771      6.69140         0.014110     -0.007420      0.001291
      1.47863     -4.92069      9.80548        -0.001168     -0.001510     -0.009431
      1.92687     -1.14814      7.53054         0.011384      0.009997     -0.004861
      1.94870     -0.51440      4.85083         0.002619      0.002551      0.002598
     -2.09007      1.05649     12.22629         0.003834     -0.002958     -0.001173
     -5.85405     -1.32622      7.24245         0.002774      0.001844     -0.001027
     -1.75148      5.95704      7.16813         0.000591     -0.003839     -0.000383
      3.38533      1.20147      3.38207        -0.008454     -0.002137      0.001390
      3.69449      0.89851      6.61212        -0.027907     -0.020043      0.002686
      4.54420      3.39212      6.99076        -0.002657     -0.003426      0.001336
     -4.60381     -1.83928      8.14843        -0.006205     -0.009264     -0.002025
     -1.87277     -0.25003      8.20221        -0.009347      0.002920     -0.003755
     -1.86838     -0.30563     11.36343         0.005989      0.003079      0.002829
     -0.66471      5.03191      6.38677         0.000865     -0.008752     -0.004715
     -0.60713      1.96289      6.47328        -0.007258      0.001210     -0.005470
     -0.56881      1.96925      3.34283        -0.001627      0.001398      0.001717
      0.73185     -1.93554      8.22440        -0.011631     -0.013003      0.014469
      0.75712     -1.94148     11.43914         0.003238     -0.006420      0.002896
      0.88248     -4.99698      8.30483         0.002213     -0.007416      0.006832
      2.09014      0.23513      3.39681        -0.002921      0.011447     -0.004997
      4.92780      1.87818      6.46604         0.027623      0.019278      0.001074
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26490915 eV

  ML energy  without entropy=     -319.26490915  ML energy(sigma->0) =     -319.26490915

      MLFF:  cpu time      0.0110: real time      0.0121
     LOOP+:  cpu time      0.0110: real time      0.0121

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.23203573


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      501  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.43407   -14.14279   -13.41971     1.07050    -1.02516    -0.29745
  in kB     -28.74298   -28.16294   -26.72305     2.13172    -2.04142    -0.59232
  external pressure =      -27.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.59 kB
  Total+kin. 34393.142  371859.345  446313.277  -44942.349  382385.997  -57654.176
  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)
 -----------------------------------------------------------------------------------
      2.12397      0.22885      6.50562        -0.003006      0.001443      0.000962
      0.32827     -4.15914      4.76559        -0.022975     -0.019250      0.002225
      1.21925     -2.36606      4.80153        -0.001691      0.001229      0.000957
      0.26418     -1.98954      5.17094        -0.002363      0.003039     -0.002482
      1.42304     -2.43638      3.73481         0.002475     -0.001432      0.002213
      1.96590     -2.68467      5.52503        -0.003560      0.002557      0.004973
     -5.02476     -1.76465      9.71801        -0.001323      0.000159      0.001695
     -4.20702     -3.37784      7.78770         0.001383     -0.001043     -0.001838
     -3.33746     -0.86587      7.87168         0.000626      0.000818     -0.001527
     -1.75868      0.13263      9.79259         0.000749     -0.001552      0.000858
     -1.74536      1.34407      2.42808         0.001232     -0.000780     -0.000724
     -1.71683      1.12207      7.34693         0.000011      0.000314     -0.002065
     -1.04473      1.90031      4.89619         0.000354     -0.001220      0.003678
     -0.78858      3.52223      6.96998        -0.000048     -0.004006     -0.002813
     -0.73931     -1.33930      7.78811        -0.000284     -0.000308     -0.001558
     -0.52691     -1.04507     11.89928        -0.002832      0.002716      0.002290
     -4.46789      1.93459      9.64419         0.022685      0.021460      0.003679
      0.72658     -3.49367      7.69252        -0.000236     -0.001925      0.000683
      0.84467      5.57120      6.66124         0.001901      0.001125     -0.001399
      0.77258      1.10365      3.07799         0.002226     -0.002187     -0.001985
      0.88413     -1.86624      9.83305        -0.000294     -0.000184     -0.004166
      0.87907      1.42799      6.69120        -0.000781     -0.000537     -0.000039
      1.47884     -4.92108      9.80555        -0.000312      0.000702     -0.001215
      1.92673     -1.14778      7.53045         0.001109     -0.000842      0.002384
      1.94875     -0.51471      4.85082         0.000709      0.002435     -0.006965
     -2.08978      1.05637     12.22678         0.000978     -0.001213     -0.000909
     -5.85415     -1.32569      7.24273         0.001705      0.002751     -0.001519
     -1.75163      5.95728      7.16800        -0.000890     -0.002042     -0.000928
      3.38505      1.20167      3.38240        -0.000341      0.000461     -0.000073
      3.69389      0.89873      6.61204        -0.000109     -0.001875      0.001124
      4.54422      3.39232      6.99074        -0.000509     -0.002497      0.001936
     -4.60407     -1.83923      8.14841         0.004055     -0.001356      0.006106
     -1.87289     -0.25025      8.20222         0.000999      0.002662      0.001903
     -1.86832     -0.30559     11.36366        -0.003390      0.001322     -0.001217
     -0.66485      5.03193      6.38690         0.004003     -0.001122     -0.002069
     -0.60734      1.96311      6.47348         0.001279      0.001362     -0.000057
     -0.56896      1.96951      3.34305         0.002213     -0.000592      0.002165
      0.73183     -1.93580      8.22467        -0.000686      0.000657      0.000585
      0.75738     -1.94130     11.43929        -0.004920     -0.002948     -0.004142
      0.88248     -4.99717      8.30516        -0.001381     -0.001193     -0.002277
      2.09001      0.23534      3.39666         0.001126      0.000588      0.005907
      4.92802      1.87845      6.46625         0.000113      0.002308     -0.004360
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26512995 eV

  ML energy  without entropy=     -319.26512995  ML energy(sigma->0) =     -319.26512995

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.03144315


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      502  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.46172   -14.16983   -13.43724     1.03694    -1.04269    -0.30258
  in kB     -28.79803   -28.21680   -26.75796     2.06490    -2.07633    -0.60254
  external pressure =      -27.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.54 kB
  Total+kin. 34393.087  371859.291  446313.242  -44942.416  382385.963  -57654.186
  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)
 -----------------------------------------------------------------------------------
      2.12396      0.22881      6.50499        -0.002976      0.000814     -0.007047
      0.32897     -4.15604      4.76610        -0.010514      0.025142      0.008130
      1.21605     -2.37403      4.80123        -0.044628     -0.097744      0.000057
      0.26416     -1.98958      5.17086        -0.003013      0.004756     -0.002438
      1.42302     -2.43654      3.73452         0.001332     -0.004631      0.000002
      1.96573     -2.68513      5.52504        -0.006040     -0.001843      0.005466
     -5.02475     -1.76459      9.71804        -0.001128      0.000919      0.001991
     -4.20704     -3.37781      7.78769         0.001238     -0.000653     -0.002056
     -3.33752     -0.86574      7.87175         0.000042      0.002147     -0.000768
     -1.75876      0.13276      9.79260         0.000207     -0.000452      0.000915
     -1.74534      1.34411      2.42809         0.001483     -0.000240     -0.000661
     -1.71694      1.12219      7.34704        -0.001328      0.001585     -0.000899
     -1.04474      1.90030      4.89618         0.000218     -0.001322      0.003625
     -0.78867      3.52222      6.97000        -0.001039     -0.004100     -0.002773
     -0.73934     -1.33932      7.78811        -0.000537     -0.000863     -0.001863
     -0.52689     -1.04506     11.89927        -0.002579      0.002818      0.002298
     -4.46593      1.93626      9.64431         0.045862      0.038415      0.002925
      0.72664     -3.49363      7.69230         0.000394     -0.001496     -0.001554
      0.84468      5.57119      6.66123         0.002095      0.000921     -0.001647
      0.77258      1.10380      3.07757         0.002336     -0.000525     -0.006929
      0.88412     -1.86625      9.83306        -0.000451     -0.000302     -0.004122
      0.87904      1.42812      6.69155        -0.001110      0.000930      0.004061
      1.47888     -4.92103      9.80553         0.000049      0.001275     -0.001469
      1.92674     -1.14777      7.53042         0.001168     -0.001300      0.001429
      1.94939     -0.51225      4.85103         0.009344      0.031812     -0.004765
     -2.08975      1.05646     12.22665         0.001381     -0.000242     -0.002383
     -5.85414     -1.32567      7.24275         0.001818      0.003139     -0.001343
     -1.75171      5.95722      7.16823        -0.001597     -0.002424      0.001144
      3.38519      1.20197      3.38171         0.001125      0.004384     -0.008941
      3.69398      0.89879      6.61238         0.000975     -0.001161      0.005209
      4.54425      3.39236      6.99075        -0.000067     -0.002122      0.002024
     -4.60408     -1.83925      8.14844         0.003994     -0.001628      0.006421
     -1.87287     -0.25024      8.20222         0.001343      0.002539      0.001830
     -1.86832     -0.30562     11.36369        -0.003325      0.000867     -0.000862
     -0.66493      5.03201      6.38701         0.003074     -0.000228     -0.000816
     -0.60724      1.96309      6.47346         0.002420      0.001114     -0.000180
     -0.56884      1.96945      3.34303         0.003688     -0.001327      0.001951
      0.73189     -1.93572      8.22467         0.000078      0.001615      0.000629
      0.75739     -1.94131     11.43930        -0.004704     -0.003016     -0.004007
      0.88243     -4.99718      8.30516        -0.001912     -0.001429     -0.002282
      2.09003      0.23548      3.39729         0.001543      0.002030      0.013759
      4.92799      1.87841      6.46628        -0.000260      0.001826     -0.004062
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26576627 eV

  ML energy  without entropy=     -319.26576627  ML energy(sigma->0) =     -319.26576627

      MLFF:  cpu time      0.0101: real time      0.0203
     LOOP+:  cpu time      0.0101: real time      0.0203

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10745032
    curvature along the dimer direction:  -12.5853
    trial alpha (deg):    2.3025


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      503  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.48706   -14.19259   -13.43925     1.01027    -1.04340    -0.30380
  in kB     -28.84850   -28.26211   -26.76197     2.01177    -2.07775    -0.60497
  external pressure =      -27.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283720.75 kB
  total pressure  = 283692.80 kB
  Total+kin. 31685.649  378698.409  440694.330  -36779.291  384471.953  -48633.771
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12397      0.22881      6.50498        -0.003064      0.000677     -0.007419
      0.32911     -4.15583      4.76608        -0.044091     -0.007403      0.008004
      1.21595     -2.37397      4.80135        -0.040709     -0.099834     -0.005081
      0.26414     -1.98950      5.17090        -0.005671      0.005610     -0.001233
      1.42299     -2.43658      3.73458         0.000657     -0.003851      0.002363
      1.96571     -2.68508      5.52505        -0.006301     -0.001801      0.006105
     -5.02475     -1.76459      9.71804        -0.001114      0.000750      0.001928
     -4.20703     -3.37781      7.78768         0.001206     -0.000739     -0.002029
     -3.33751     -0.86575      7.87174         0.000202      0.002256     -0.000789
     -1.75874      0.13274      9.79260         0.000301     -0.000386      0.000886
     -1.74534      1.34411      2.42808         0.001523     -0.000253     -0.000640
     -1.71694      1.12218      7.34703        -0.001390      0.001740     -0.000802
     -1.04474      1.90030      4.89618         0.000153     -0.001275      0.003742
     -0.78867      3.52223      6.96999        -0.001249     -0.004224     -0.002493
     -0.73934     -1.33933      7.78809        -0.000593     -0.000814     -0.001887
     -0.52689     -1.04506     11.89928        -0.002579      0.002844      0.002318
     -4.46599      1.93610      9.64422         0.079016      0.070837      0.003691
      0.72664     -3.49363      7.69232         0.000449     -0.001500     -0.001824
      0.84469      5.57119      6.66122         0.002203      0.000921     -0.001622
      0.77259      1.10379      3.07759         0.001943     -0.000301     -0.006895
      0.88412     -1.86625      9.83306        -0.000457     -0.000253     -0.004149
      0.87904      1.42811      6.69154        -0.001232      0.000983      0.004091
      1.47887     -4.92103      9.80553         0.000074      0.001238     -0.001518
      1.92674     -1.14779      7.53040         0.001091     -0.001292      0.001613
      1.94941     -0.51232      4.85102         0.009494      0.032892     -0.004408
     -2.08975      1.05646     12.22666         0.001398     -0.000133     -0.002442
     -5.85414     -1.32566      7.24275         0.001792      0.003075     -0.001384
     -1.75169      5.95723      7.16820        -0.001739     -0.002644      0.001284
      3.38518      1.20197      3.38170         0.001597      0.004561     -0.008818
      3.69398      0.89879      6.61237         0.001006     -0.001163      0.005227
      4.54425      3.39235      6.99074        -0.000050     -0.002128      0.002003
     -4.60408     -1.83925      8.14844         0.003975     -0.001641      0.006439
     -1.87287     -0.25025      8.20222         0.001247      0.002404      0.001820
     -1.86832     -0.30562     11.36369        -0.003396      0.000674     -0.000877
     -0.66493      5.03200      6.38701         0.003160      0.000096     -0.001043
     -0.60724      1.96309      6.47347         0.002783      0.000778     -0.000559
     -0.56885      1.96945      3.34303         0.003930     -0.001424      0.001876
      0.73189     -1.93572      8.22467         0.000242      0.001780      0.000762
      0.75739     -1.94131     11.43930        -0.004659     -0.003032     -0.003998
      0.88244     -4.99719      8.30516        -0.002299     -0.001714     -0.002176
      2.09003      0.23547      3.39728         0.001439      0.001808      0.013933
      4.92799      1.87841      6.46628        -0.000288      0.001883     -0.004001
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26574758 eV

  ML energy  without entropy=     -319.26574758  ML energy(sigma->0) =     -319.26574758

      MLFF:  cpu time      0.0104: real time      0.0127
     LOOP+:  cpu time      0.0104: real time      0.0127

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10793492
    alpha smaller than MINROT, no rotation 


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      504  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31122   -14.00169   -13.36918     1.23995    -1.04042    -0.34566
  in kB     -28.49835   -27.88196   -26.62243     2.46915    -2.07182    -0.68832
  external pressure =      -27.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.80 kB
  Total+kin. 34393.387  371859.626  446313.378  -44942.011  382385.967  -57654.272
  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)
 -----------------------------------------------------------------------------------
      2.12400      0.22883      6.50582         0.002648      0.000138     -0.000101
      0.32686     -4.15919      4.76707         0.158410      0.156821      0.003473
      1.21881     -2.36550      4.80197         0.004621     -0.003645      0.003026
      0.26338     -1.98861      5.16979        -0.004150      0.005834     -0.000954
      1.42408     -2.43636      3.73555         0.000891     -0.004334      0.002056
      1.96464     -2.68372      5.52676        -0.008269      0.004623      0.000296
     -5.02487     -1.76464      9.71793        -0.000527      0.000034      0.008798
     -4.20656     -3.37809      7.78766         0.001985      0.004778      0.002739
     -3.33774     -0.86549      7.87175         0.016441      0.006749      0.002048
     -1.75834      0.13252      9.79255        -0.000485      0.001123     -0.001389
     -1.74512      1.34389      2.42782        -0.005810      0.004789     -0.004873
     -1.71680      1.12224      7.34669        -0.001714     -0.004896      0.003006
     -1.04448      1.89973      4.89620         0.001278     -0.000860     -0.004702
     -0.78849      3.52167      6.96938         0.003266      0.021721     -0.001886
     -0.73932     -1.33906      7.78781         0.000634     -0.000408     -0.001723
     -0.52693     -1.04484     11.89935        -0.006119      0.001274     -0.000584
     -4.46688      1.93521      9.64520        -0.156673     -0.152893     -0.000291
      0.72675     -3.49381      7.69248        -0.003333      0.014256     -0.002058
      0.84494      5.57119      6.66093        -0.006795     -0.006333     -0.000899
      0.77253      1.10312      3.07755         0.008615     -0.003298      0.000784
      0.88343     -1.86635      9.83282        -0.000144     -0.000485     -0.003325
      0.87890      1.42773      6.69136         0.013635     -0.006331      0.001434
      1.47865     -4.92072      9.80542        -0.000953     -0.001147     -0.011955
      1.92691     -1.14812      7.53067         0.009875      0.011495     -0.007467
      1.94875     -0.51434      4.85041         0.000138     -0.006522      0.024812
     -2.08996      1.05640     12.22633        -0.000325      0.001428      0.001569
     -5.85396     -1.32596      7.24241        -0.000890     -0.007687     -0.000512
     -1.75156      5.95696      7.16805         0.005860     -0.000398      0.002640
      3.38526      1.20153      3.38213        -0.006073     -0.001591      0.001327
      3.69437      0.89844      6.61217        -0.020236     -0.013252      0.000155
      4.54418      3.39201      6.99087        -0.003913      0.003111     -0.000580
     -4.60361     -1.83936      8.14879        -0.015856     -0.003974     -0.018591
     -1.87273     -0.24991      8.20233        -0.007547     -0.000601     -0.009846
     -1.86857     -0.30555     11.36340         0.014193      0.002372      0.004997
     -0.66450      5.03184      6.38667        -0.009236     -0.006889      0.008803
     -0.60709      1.96301      6.47331        -0.009287     -0.005442     -0.001417
     -0.56870      1.96927      3.34300        -0.004205     -0.003082     -0.001382
      0.73180     -1.93555      8.22448        -0.010824     -0.015536      0.001917
      0.75688     -1.94162     11.43892         0.013183      0.005069      0.013261
      0.88240     -4.99709      8.30475         0.005912     -0.005629      0.007372
      2.09018      0.23520      3.39712        -0.001138      0.005702     -0.029251
      4.92784      1.87837      6.46582         0.022917      0.003914      0.009274
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26492081 eV

  ML energy  without entropy=     -319.26492081  ML energy(sigma->0) =     -319.26492081

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.22293141


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      505  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.40881   -14.11388   -13.40929     1.10528    -1.02831    -0.30739
  in kB     -28.69268   -28.10537   -26.70230     2.20098    -2.04770    -0.61212
  external pressure =      -27.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.63 kB
  Total+kin. 34393.193  371859.402  446313.298  -44942.280  382385.991  -57654.195
  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)
 -----------------------------------------------------------------------------------
      2.12397      0.22884      6.50566        -0.001842      0.001174      0.000742
      0.32798     -4.15915      4.76590         0.014214      0.016796      0.002458
      1.21916     -2.36594      4.80163        -0.000392      0.000222      0.001382
      0.26402     -1.98935      5.17070        -0.002740      0.003615     -0.002163
      1.42325     -2.43637      3.73496         0.002152     -0.002028      0.002171
      1.96564     -2.68448      5.52538        -0.004523      0.002982      0.004019
     -5.02478     -1.76465      9.71799        -0.001159      0.000133      0.003156
     -4.20692     -3.37789      7.78769         0.001507      0.000155     -0.000896
     -3.33752     -0.86580      7.87169         0.003882      0.002039     -0.000791
     -1.75861      0.13261      9.79259         0.000493     -0.001001      0.000396
     -1.74531      1.34403      2.42802        -0.000219      0.000367     -0.001579
     -1.71682      1.12210      7.34688        -0.000344     -0.000758     -0.001022
     -1.04468      1.90019      4.89619         0.000544     -0.001146      0.001954
     -0.78856      3.52212      6.96986         0.000636      0.001284     -0.002625
     -0.73932     -1.33925      7.78805        -0.000096     -0.000329     -0.001592
     -0.52691     -1.04502     11.89929        -0.003509      0.002420      0.001699
     -4.46768      1.93471      9.64440        -0.014089     -0.014228      0.002883
      0.72662     -3.49370      7.69251        -0.000874      0.001404      0.000120
      0.84473      5.57120      6.66117         0.000113     -0.000408     -0.001296
      0.77257      1.10354      3.07790         0.003541     -0.002415     -0.001416
      0.88399     -1.86626      9.83301        -0.000263     -0.000246     -0.003992
      0.87903      1.42793      6.69123         0.002185     -0.001729      0.000264
      1.47880     -4.92101      9.80553        -0.000444      0.000321     -0.003425
      1.92677     -1.14785      7.53050         0.002912      0.001697      0.000357
      1.94875     -0.51463      4.85074         0.000594      0.000600     -0.000437
     -2.08982      1.05638     12.22669         0.000710     -0.000670     -0.000398
     -5.85411     -1.32575      7.24267         0.001171      0.000599     -0.001313
     -1.75161      5.95721      7.16801         0.000499     -0.001702     -0.000192
      3.38509      1.20164      3.38234        -0.001520      0.000039      0.000215
      3.69399      0.89867      6.61207        -0.004251     -0.004215      0.000924
      4.54421      3.39226      6.99076        -0.001210     -0.001344      0.001418
     -4.60398     -1.83926      8.14849        -0.000047     -0.001894      0.001022
     -1.87286     -0.25018      8.20224        -0.000760      0.001989     -0.000514
     -1.86837     -0.30558     11.36361         0.000228      0.001535      0.000062
     -0.66478      5.03191      6.38686         0.001279     -0.002310      0.000169
     -0.60729      1.96309      6.47345        -0.000895     -0.000035     -0.000336
     -0.56891      1.96946      3.34304         0.000891     -0.001104      0.001436
      0.73182     -1.93575      8.22463        -0.002770     -0.002675      0.000858
      0.75727     -1.94137     11.43921        -0.001191     -0.001297     -0.000560
      0.88246     -4.99715      8.30507         0.000120     -0.002105     -0.000290
      2.09004      0.23531      3.39675         0.000659      0.001631     -0.001316
      4.92798      1.87843      6.46616         0.004808      0.002636     -0.001553
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26514510 eV

  ML energy  without entropy=     -319.26514510  ML energy(sigma->0) =     -319.26514510

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.02213997


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      506  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.43656   -14.14082   -13.42681     1.07173    -1.04586    -0.31252
  in kB     -28.74794   -28.15902   -26.73718     2.13416    -2.08264    -0.62233
  external pressure =      -27.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.58 kB
  Total+kin. 34393.137  371859.349  446313.263  -44942.346  382385.956  -57654.206
  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)
 -----------------------------------------------------------------------------------
      2.12397      0.22881      6.50503        -0.001817      0.000538     -0.007280
      0.32868     -4.15605      4.76641         0.026607      0.061200      0.008355
      1.21596     -2.37391      4.80132        -0.043334     -0.098695      0.000526
      0.26399     -1.98939      5.17062        -0.003377      0.005333     -0.002123
      1.42324     -2.43654      3.73467         0.001006     -0.005232     -0.000039
      1.96547     -2.68494      5.52540        -0.007006     -0.001424      0.004510
     -5.02477     -1.76459      9.71802        -0.000964      0.000894      0.003451
     -4.20694     -3.37786      7.78768         0.001362      0.000546     -0.001115
     -3.33758     -0.86566      7.87177         0.003297      0.003368     -0.000032
     -1.75869      0.13273      9.79260        -0.000049      0.000100      0.000452
     -1.74529      1.34407      2.42803         0.000032      0.000906     -0.001516
     -1.71694      1.12223      7.34699        -0.001683      0.000513      0.000144
     -1.04469      1.90018      4.89618         0.000408     -0.001247      0.001901
     -0.78866      3.52211      6.96987        -0.000354      0.001190     -0.002587
     -0.73934     -1.33927      7.78805        -0.000349     -0.000882     -0.001896
     -0.52690     -1.04501     11.89929        -0.003256      0.002522      0.001707
     -4.46572      1.93639      9.64451         0.009154      0.002683      0.002120
      0.72668     -3.49366      7.69229        -0.000244      0.001829     -0.002119
      0.84474      5.57118      6.66116         0.000307     -0.000613     -0.001545
      0.77257      1.10370      3.07748         0.003649     -0.000753     -0.006360
      0.88397     -1.86628      9.83301        -0.000420     -0.000364     -0.003949
      0.87901      1.42807      6.69158         0.001857     -0.000262      0.004364
      1.47884     -4.92096      9.80551        -0.000083      0.000895     -0.003679
      1.92677     -1.14785      7.53046         0.002972      0.001237     -0.000599
      1.94939     -0.51218      4.85095         0.009228      0.029953      0.001801
     -2.08979      1.05647     12.22656         0.001113      0.000302     -0.001874
     -5.85410     -1.32572      7.24268         0.001283      0.000987     -0.001137
     -1.75169      5.95715      7.16824        -0.000206     -0.002089      0.001873
      3.38523      1.20194      3.38166        -0.000056      0.003962     -0.008657
      3.69408      0.89873      6.61240        -0.003166     -0.003502      0.005007
      4.54425      3.39229      6.99077        -0.000767     -0.000968      0.001507
     -4.60398     -1.83927      8.14852        -0.000106     -0.002165      0.001339
     -1.87284     -0.25017      8.20224        -0.000416      0.001866     -0.000588
     -1.86837     -0.30561     11.36363         0.000294      0.001080      0.000418
     -0.66486      5.03199      6.38696         0.000349     -0.001416      0.001424
     -0.60719      1.96306      6.47343         0.000246     -0.000283     -0.000459
     -0.56879      1.96940      3.34302         0.002367     -0.001840      0.001222
      0.73189     -1.93567      8.22464        -0.002007     -0.001715      0.000903
      0.75729     -1.94137     11.43922        -0.000975     -0.001364     -0.000424
      0.88242     -4.99717      8.30508        -0.000410     -0.002339     -0.000295
      2.09006      0.23545      3.39739         0.001078      0.003096      0.006505
      4.92795      1.87840      6.46619         0.004436      0.002155     -0.001256
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26578180 eV

  ML energy  without entropy=     -319.26578180  ML energy(sigma->0) =     -319.26578180

      MLFF:  cpu time      0.0099: real time      0.0216
     LOOP+:  cpu time      0.0099: real time      0.0216

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10779062
    curvature along the dimer direction:  -12.5807
    trial alpha (deg):    2.3072


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      507  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.46173   -14.16348   -13.42891     1.04509    -1.04651    -0.31374
  in kB     -28.79805   -28.20414   -26.74137     2.08112    -2.08395    -0.62475
  external pressure =      -27.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283732.38 kB
  total pressure  = 283704.47 kB
  Total+kin. 31785.227  378713.583  440614.596  -36719.587  384442.570  -48523.734
  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)
 -----------------------------------------------------------------------------------
      2.12397      0.22880      6.50503        -0.001898      0.000408     -0.007629
      0.32882     -4.15584      4.76639        -0.006880      0.028725      0.008233
      1.21586     -2.37385      4.80144        -0.039351     -0.100804     -0.004726
      0.26398     -1.98930      5.17066        -0.006092      0.006212     -0.000891
      1.42320     -2.43658      3.73473         0.000316     -0.004444      0.002381
      1.96546     -2.68488      5.52541        -0.007260     -0.001387      0.005169
     -5.02477     -1.76459      9.71802        -0.000950      0.000724      0.003390
     -4.20694     -3.37786      7.78768         0.001331      0.000456     -0.001087
     -3.33757     -0.86567      7.87176         0.003460      0.003479     -0.000052
     -1.75867      0.13271      9.79259         0.000044      0.000164      0.000422
     -1.74529      1.34407      2.42803         0.000075      0.000894     -0.001493
     -1.71693      1.12222      7.34698        -0.001745      0.000668      0.000241
     -1.04469      1.90018      4.89618         0.000344     -0.001202      0.002014
     -0.78865      3.52211      6.96987        -0.000565      0.001067     -0.002307
     -0.73934     -1.33928      7.78803        -0.000404     -0.000835     -0.001920
     -0.52690     -1.04501     11.89929        -0.003255      0.002547      0.001728
     -4.46578      1.93622      9.64443         0.042219      0.035031      0.002884
      0.72667     -3.49366      7.69231        -0.000192      0.001831     -0.002386
      0.84474      5.57118      6.66116         0.000414     -0.000613     -0.001518
      0.77258      1.10368      3.07749         0.003252     -0.000526     -0.006329
      0.88397     -1.86627      9.83301        -0.000427     -0.000315     -0.003975
      0.87901      1.42806      6.69157         0.001732     -0.000207      0.004393
      1.47884     -4.92096      9.80551        -0.000060      0.000857     -0.003732
      1.92677     -1.14787      7.53044         0.002892      0.001246     -0.000411
      1.94941     -0.51224      4.85093         0.009381      0.031059      0.002065
     -2.08979      1.05646     12.22656         0.001127      0.000410     -0.001931
     -5.85410     -1.32572      7.24268         0.001258      0.000923     -0.001178
     -1.75168      5.95717      7.16821        -0.000358     -0.002293      0.002026
      3.38522      1.20195      3.38165         0.000425      0.004145     -0.008533
      3.69408      0.89873      6.61240        -0.003135     -0.003502      0.005024
      4.54424      3.39229      6.99077        -0.000750     -0.000974      0.001486
     -4.60398     -1.83928      8.14852        -0.000129     -0.002179      0.001357
     -1.87283     -0.25018      8.20224        -0.000514      0.001733     -0.000595
     -1.86837     -0.30561     11.36363         0.000222      0.000888      0.000400
     -0.66486      5.03198      6.38696         0.000446     -0.001100      0.001186
     -0.60719      1.96307      6.47343         0.000613     -0.000621     -0.000835
     -0.56879      1.96940      3.34302         0.002599     -0.001930      0.001147
      0.73188     -1.93567      8.22463        -0.001837     -0.001552      0.001031
      0.75729     -1.94137     11.43922        -0.000929     -0.001380     -0.000414
      0.88242     -4.99717      8.30507        -0.000789     -0.002624     -0.000189
      2.09007      0.23544      3.39738         0.000968      0.002814      0.006748
      4.92795      1.87839      6.46619         0.004401      0.002208     -0.001192
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26578432 eV

  ML energy  without entropy=     -319.26578432  ML energy(sigma->0) =     -319.26578432

      MLFF:  cpu time      0.0099: real time      0.0221
     LOOP+:  cpu time      0.0099: real time      0.0221

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10831603
    alpha smaller than MINROT, no rotation 


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      508  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30425   -13.98633   -13.35815     1.25757    -1.04372    -0.35255
  in kB     -28.48447   -27.85137   -26.60046     2.50424    -2.07839    -0.70204
  external pressure =      -27.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.82 kB
  Total+kin. 34393.401  371859.656  446313.400  -44941.976  382385.960  -57654.285
  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)
 -----------------------------------------------------------------------------------
      2.12399      0.22883      6.50587         0.003894     -0.000669     -0.000512
      0.32664     -4.15912      4.76739         0.177135      0.175016      0.003384
      1.21872     -2.36537      4.80207         0.005290     -0.004559      0.003351
      0.26320     -1.98840      5.16954        -0.004209      0.006250     -0.000758
      1.42431     -2.43636      3.73571         0.000634     -0.004809      0.001971
      1.96436     -2.68351      5.52713        -0.008957      0.005029     -0.000421
     -5.02490     -1.76464      9.71793        -0.000289     -0.000110      0.009172
     -4.20646     -3.37814      7.78765         0.002054      0.005530      0.003830
     -3.33778     -0.86540      7.87177         0.018297      0.007119      0.002843
     -1.75826      0.13249      9.79255        -0.000628      0.001790     -0.002038
     -1.74507      1.34385      2.42776        -0.006601      0.005965     -0.005320
     -1.71679      1.12227      7.34664        -0.001970     -0.005539      0.003905
     -1.04443      1.89960      4.89621         0.001429     -0.000795     -0.007084
     -0.78847      3.52157      6.96924         0.003878      0.026106     -0.001369
     -0.73932     -1.33901      7.78775         0.000550     -0.000202     -0.001708
     -0.52696     -1.04478     11.89938        -0.005630      0.000248     -0.001289
     -4.46675      1.93525      9.64542        -0.175079     -0.170782     -0.000658
      0.72678     -3.49383      7.69247        -0.003909      0.016636     -0.002699
      0.84500      5.57118      6.66086        -0.008356     -0.007741     -0.000765
      0.77253      1.10300      3.07745         0.008566     -0.002640      0.001315
      0.88328     -1.86637      9.83275        -0.000189     -0.000625     -0.001534
      0.87888      1.42767      6.69139         0.015391     -0.006785      0.001705
      1.47861     -4.92065      9.80538        -0.000896     -0.001494     -0.013518
      1.92697     -1.14818      7.53072         0.010659      0.013159     -0.008864
      1.94875     -0.51426      4.85032         0.000024     -0.008148      0.031140
     -2.09000      1.05640     12.22623        -0.000730      0.002350      0.002285
     -5.85392     -1.32601      7.24234        -0.001655     -0.010093     -0.000363
     -1.75154      5.95689      7.16806         0.007269      0.000045      0.003546
      3.38529      1.20150      3.38208        -0.006613     -0.001631      0.001566
      3.69445      0.89836      6.61220        -0.021851     -0.013806     -0.000301
      4.54416      3.39194      6.99090        -0.004539      0.004636     -0.001212
     -4.60352     -1.83939      8.14888        -0.019493     -0.003622     -0.023501
     -1.87270     -0.24983      8.20234        -0.008665     -0.001706     -0.011995
     -1.86862     -0.30553     11.36335         0.017294      0.002234      0.006019
     -0.66442      5.03181      6.38662        -0.011998     -0.007203      0.011210
     -0.60705      1.96299      6.47327        -0.010625     -0.007055     -0.001245
     -0.56865      1.96921      3.34300        -0.005189     -0.003761     -0.002380
      0.73178     -1.93552      8.22445        -0.011872     -0.017648      0.000993
      0.75677     -1.94170     11.43884         0.016715      0.007320      0.016674
      0.88238     -4.99708      8.30467         0.007008     -0.006138      0.008731
      2.09022      0.23518      3.39721        -0.001337      0.005591     -0.036174
      4.92783      1.87837      6.46573         0.025191      0.002540      0.012066
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26485349 eV

  ML energy  without entropy=     -319.26485349  ML energy(sigma->0) =     -319.26485349

      MLFF:  cpu time      0.0100: real time      0.0223
     LOOP+:  cpu time      0.0100: real time      0.0223

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.24903551


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      509  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.40753   -14.11232   -13.40866     1.10714    -1.02850    -0.30795
  in kB     -28.69013   -28.10227   -26.70105     2.20469    -2.04808    -0.61323
  external pressure =      -27.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.63 kB
  Total+kin. 34393.195  371859.405  446313.299  -44942.276  382385.991  -57654.197
  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)
 -----------------------------------------------------------------------------------
      2.12397      0.22884      6.50566        -0.001772      0.001151      0.000727
      0.32796     -4.15915      4.76592         0.016203      0.018724      0.002467
      1.21916     -2.36594      4.80163        -0.000322      0.000163      0.001406
      0.26401     -1.98934      5.17069        -0.002759      0.003648     -0.002146
      1.42327     -2.43637      3.73497         0.002133     -0.002062      0.002168
      1.96562     -2.68446      5.52540        -0.004576      0.003007      0.003965
     -5.02479     -1.76465      9.71799        -0.001148      0.000130      0.003229
     -4.20692     -3.37790      7.78769         0.001513      0.000220     -0.000838
     -3.33752     -0.86579      7.87169         0.004059      0.002102     -0.000746
     -1.75860      0.13261      9.79259         0.000480     -0.000967      0.000366
     -1.74531      1.34403      2.42802        -0.000297      0.000436     -0.001625
     -1.71682      1.12211      7.34688        -0.000364     -0.000817     -0.000962
     -1.04468      1.90018      4.89619         0.000555     -0.001141      0.001844
     -0.78856      3.52211      6.96985         0.000676      0.001588     -0.002610
     -0.73932     -1.33925      7.78804        -0.000088     -0.000327     -0.001593
     -0.52691     -1.04502     11.89929        -0.003535      0.002393      0.001663
     -4.46767      1.93472      9.64441        -0.016055     -0.016135      0.002841
      0.72662     -3.49370      7.69251        -0.000911      0.001590      0.000086
      0.84473      5.57120      6.66117         0.000009     -0.000498     -0.001290
      0.77257      1.10353      3.07790         0.003602     -0.002418     -0.001382
      0.88398     -1.86627      9.83300        -0.000262     -0.000251     -0.003962
      0.87903      1.42793      6.69123         0.002346     -0.001791      0.000282
      1.47880     -4.92100      9.80552        -0.000450      0.000299     -0.003549
      1.92677     -1.14785      7.53050         0.003007      0.001837      0.000244
      1.94875     -0.51463      4.85073         0.000587      0.000493     -0.000051
     -2.08982      1.05638     12.22668         0.000693     -0.000633     -0.000365
     -5.85411     -1.32575      7.24266         0.001136      0.000468     -0.001301
     -1.75161      5.95721      7.16801         0.000582     -0.001681     -0.000146
      3.38509      1.20164      3.38234        -0.001582      0.000019      0.000232
      3.69399      0.89867      6.61207        -0.004466     -0.004333      0.000909
      4.54421      3.39225      6.99076        -0.001251     -0.001270      0.001386
     -4.60397     -1.83926      8.14849        -0.000286     -0.001915      0.000722
     -1.87286     -0.25018      8.20224        -0.000857      0.001943     -0.000655
     -1.86837     -0.30558     11.36360         0.000437      0.001543      0.000135
     -0.66477      5.03191      6.38685         0.001116     -0.002370      0.000304
     -0.60728      1.96309      6.47344        -0.001014     -0.000120     -0.000347
     -0.56891      1.96945      3.34304         0.000817     -0.001136      0.001389
      0.73182     -1.93575      8.22463        -0.002881     -0.002859      0.000860
      0.75727     -1.94137     11.43921        -0.000971     -0.001191     -0.000348
      0.88246     -4.99715      8.30507         0.000204     -0.002154     -0.000179
      2.09005      0.23531      3.39676         0.000634      0.001679     -0.001742
      4.92798      1.87843      6.46616         0.005058      0.002635     -0.001386
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26514515 eV

  ML energy  without entropy=     -319.26514515  ML energy(sigma->0) =     -319.26514515

      MLFF:  cpu time      0.0098: real time      0.0194
     LOOP+:  cpu time      0.0098: real time      0.0194

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.02488376


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      510  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.43529   -14.13926   -13.42618     1.07359    -1.04605    -0.31308
  in kB     -28.74540   -28.15591   -26.73593     2.13786    -2.08302    -0.62344
  external pressure =      -27.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.59 kB
  Total+kin. 34393.140  371859.352  446313.264  -44942.343  382385.956  -57654.207
  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)
 -----------------------------------------------------------------------------------
      2.12397      0.22881      6.50503        -0.001746      0.000515     -0.007296
      0.32866     -4.15605      4.76643         0.028592      0.063129      0.008364
      1.21595     -2.37391      4.80133        -0.043265     -0.098751      0.000552
      0.26398     -1.98938      5.17061        -0.003395      0.005365     -0.002106
      1.42325     -2.43654      3.73468         0.000988     -0.005267     -0.000042
      1.96545     -2.68493      5.52542        -0.007060     -0.001399      0.004456
     -5.02478     -1.76459      9.71802        -0.000953      0.000891      0.003525
     -4.20694     -3.37786      7.78768         0.001369      0.000612     -0.001057
     -3.33758     -0.86565      7.87177         0.003474      0.003430      0.000013
     -1.75868      0.13273      9.79260        -0.000063      0.000134      0.000422
     -1.74529      1.34407      2.42803        -0.000047      0.000975     -0.001562
     -1.71694      1.12223      7.34699        -0.001703      0.000455      0.000205
     -1.04468      1.90017      4.89618         0.000419     -0.001243      0.001790
     -0.78865      3.52210      6.96986        -0.000314      0.001494     -0.002572
     -0.73934     -1.33927      7.78804        -0.000341     -0.000881     -0.001897
     -0.52690     -1.04501     11.89929        -0.003282      0.002495      0.001671
     -4.46571      1.93640      9.64453         0.007192      0.000774      0.002077
      0.72668     -3.49366      7.69229        -0.000281      0.002016     -0.002154
      0.84474      5.57118      6.66116         0.000203     -0.000703     -0.001538
      0.77257      1.10369      3.07747         0.003711     -0.000756     -0.006326
      0.88396     -1.86628      9.83301        -0.000419     -0.000369     -0.003918
      0.87900      1.42806      6.69159         0.002019     -0.000324      0.004381
      1.47884     -4.92095      9.80551        -0.000089      0.000873     -0.003802
      1.92677     -1.14785      7.53047         0.003067      0.001378     -0.000712
      1.94939     -0.51217      4.85094         0.009221      0.029845      0.002189
     -2.08979      1.05647     12.22655         0.001096      0.000339     -0.001841
     -5.85410     -1.32572      7.24268         0.001248      0.000856     -0.001125
     -1.75169      5.95715      7.16824        -0.000123     -0.002067      0.001918
      3.38524      1.20194      3.38165        -0.000119      0.003941     -0.008640
      3.69408      0.89872      6.61240        -0.003382     -0.003620      0.004992
      4.54424      3.39229      6.99077        -0.000808     -0.000895      0.001474
     -4.60398     -1.83928      8.14852        -0.000345     -0.002186      0.001038
     -1.87284     -0.25017      8.20224        -0.000513      0.001820     -0.000729
     -1.86838     -0.30561     11.36363         0.000504      0.001088      0.000491
     -0.66486      5.03199      6.38696         0.000186     -0.001476      0.001559
     -0.60718      1.96306      6.47342         0.000126     -0.000369     -0.000470
     -0.56879      1.96940      3.34302         0.002293     -0.001872      0.001175
      0.73189     -1.93566      8.22463        -0.002118     -0.001899      0.000904
      0.75728     -1.94138     11.43922        -0.000755     -0.001259     -0.000213
      0.88242     -4.99716      8.30507        -0.000325     -0.002388     -0.000185
      2.09007      0.23545      3.39739         0.001054      0.003145      0.006077
      4.92795      1.87839      6.46619         0.004686      0.002154     -0.001089
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26578188 eV

  ML energy  without entropy=     -319.26578188  ML energy(sigma->0) =     -319.26578188

      MLFF:  cpu time      0.0117: real time      0.0120
     LOOP+:  cpu time      0.0117: real time      0.0120

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10781402
    curvature along the dimer direction:  -12.5805
    trial alpha (deg):    2.3074


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      511  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.46044   -14.16191   -13.42829     1.04696    -1.04670    -0.31429
  in kB     -28.79548   -28.20102   -26.74013     2.08483    -2.08433    -0.62585
  external pressure =      -27.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283733.07 kB
  total pressure  = 283705.16 kB
  Total+kin. 31790.458  378714.899  440610.130  -36715.760  384441.210  -48517.063
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12397      0.22880      6.50503        -0.001828      0.000386     -0.007644
      0.32880     -4.15584      4.76641        -0.004888      0.030659      0.008243
      1.21585     -2.37385      4.80144        -0.039278     -0.100861     -0.004707
      0.26397     -1.98929      5.17065        -0.006113      0.006246     -0.000872
      1.42321     -2.43658      3.73474         0.000297     -0.004478      0.002382
      1.96544     -2.68487      5.52543        -0.007314     -0.001362      0.005116
     -5.02477     -1.76459      9.71802        -0.000939      0.000721      0.003464
     -4.20693     -3.37786      7.78768         0.001337      0.000522     -0.001030
     -3.33757     -0.86567      7.87176         0.003637      0.003541     -0.000008
     -1.75866      0.13271      9.79259         0.000030      0.000199      0.000392
     -1.74529      1.34407      2.42803        -0.000003      0.000963     -0.001539
     -1.71693      1.12222      7.34698        -0.001765      0.000609      0.000302
     -1.04469      1.90017      4.89618         0.000355     -0.001198      0.001903
     -0.78865      3.52210      6.96986        -0.000525      0.001370     -0.002291
     -0.73934     -1.33928      7.78803        -0.000397     -0.000834     -0.001921
     -0.52690     -1.04501     11.89929        -0.003281      0.002521      0.001691
     -4.46577      1.93623      9.64444         0.040251      0.033115      0.002841
      0.72667     -3.49366      7.69231        -0.000229      0.002017     -0.002420
      0.84475      5.57118      6.66115         0.000310     -0.000703     -0.001512
      0.77258      1.10368      3.07749         0.003313     -0.000529     -0.006295
      0.88396     -1.86628      9.83301        -0.000426     -0.000320     -0.003944
      0.87900      1.42805      6.69157         0.001893     -0.000269      0.004410
      1.47883     -4.92096      9.80550        -0.000066      0.000835     -0.003856
      1.92678     -1.14787      7.53045         0.002987      0.001387     -0.000524
      1.94941     -0.51224      4.85093         0.009375      0.030952      0.002448
     -2.08979      1.05646     12.22656         0.001110      0.000447     -0.001898
     -5.85410     -1.32572      7.24268         0.001223      0.000792     -0.001166
     -1.75168      5.95716      7.16821        -0.000275     -0.002271      0.002072
      3.38522      1.20194      3.38164         0.000363      0.004125     -0.008517
      3.69408      0.89872      6.61240        -0.003351     -0.003619      0.005009
      4.54424      3.39229      6.99077        -0.000791     -0.000900      0.001453
     -4.60398     -1.83928      8.14852        -0.000367     -0.002200      0.001056
     -1.87283     -0.25018      8.20224        -0.000611      0.001687     -0.000736
     -1.86837     -0.30561     11.36363         0.000431      0.000896      0.000473
     -0.66485      5.03198      6.38696         0.000284     -0.001161      0.001321
     -0.60719      1.96307      6.47343         0.000494     -0.000707     -0.000846
     -0.56879      1.96940      3.34302         0.002524     -0.001963      0.001100
      0.73188     -1.93567      8.22463        -0.001949     -0.001736      0.001032
      0.75728     -1.94138     11.43922        -0.000709     -0.001275     -0.000203
      0.88242     -4.99717      8.30507        -0.000705     -0.002674     -0.000078
      2.09007      0.23544      3.39738         0.000943      0.002860      0.006323
      4.92795      1.87839      6.46618         0.004650      0.002206     -0.001025
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26578553 eV

  ML energy  without entropy=     -319.26578553  ML energy(sigma->0) =     -319.26578553

      MLFF:  cpu time      0.0099: real time      0.0214
     LOOP+:  cpu time      0.0099: real time      0.0214

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10834157
    alpha smaller than MINROT, no rotation 


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      512  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.47186   -14.11748   -13.35626     1.09454    -1.04407    -0.32493
  in kB     -28.81822   -28.11255   -26.59670     2.17958    -2.07909    -0.64704
  external pressure =      -27.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.62 kB
  Total+kin. 34393.067  371859.395  446313.403  -44942.301  382385.960  -57654.230
  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)
 -----------------------------------------------------------------------------------
      2.12392      0.22888      6.50590         0.004150     -0.005009     -0.002081
      0.32741     -4.15833      4.76742        -0.000279      0.002160     -0.000098
      1.21875     -2.36533      4.80211        -0.000382     -0.003735      0.002337
      0.26312     -1.98829      5.16950        -0.001633      0.004782     -0.001761
      1.42435     -2.43645      3.73577         0.001335     -0.003619      0.001441
      1.96422     -2.68342      5.52722        -0.006254      0.004767      0.002022
     -5.02494     -1.76464      9.71807         0.000283     -0.001111     -0.000292
     -4.20641     -3.37812      7.78761         0.001536      0.001491      0.004757
     -3.33759     -0.86533      7.87173         0.005734     -0.000355      0.003051
     -1.75826      0.13245      9.79257         0.000400      0.002579     -0.003419
     -1.74510      1.34388      2.42771        -0.000712      0.005846     -0.001715
     -1.71681      1.12223      7.34661        -0.001062     -0.001629      0.002354
     -1.04442      1.89958      4.89629         0.001020     -0.000893     -0.011827
     -0.78844      3.52166      6.96916         0.003041      0.016713      0.001321
     -0.73933     -1.33904      7.78769        -0.001744      0.001613     -0.001346
     -0.52711     -1.04469     11.89945         0.004154     -0.005615     -0.001957
     -4.46752      1.93451      9.64550         0.001361      0.001626      0.003852
      0.72674     -3.49376      7.69248        -0.003229      0.007690     -0.003231
      0.84499      5.57116      6.66081        -0.005802     -0.006130     -0.000528
      0.77269      1.10292      3.07742        -0.003017      0.004721      0.000786
      0.88331     -1.86638      9.83259        -0.000782     -0.001245      0.011615
      0.87899      1.42760      6.69139         0.004434     -0.000275      0.001351
      1.47860     -4.92065      9.80523         0.000723     -0.001145     -0.007409
      1.92709     -1.14809      7.53072         0.001627      0.005106     -0.002974
      1.94877     -0.51428      4.85034         0.000190     -0.005471      0.026880
     -2.08996      1.05637     12.22624        -0.001680      0.005269      0.003815
     -5.85388     -1.32598      7.24230        -0.003359     -0.011488     -0.000923
     -1.75152      5.95683      7.16805         0.006925      0.000758      0.004741
      3.38521      1.20150      3.38211        -0.000996      0.001688      0.001076
      3.69423      0.89818      6.61223         0.000232      0.001625     -0.002341
      4.54411      3.39190      6.99096        -0.003693      0.007273     -0.001993
     -4.60356     -1.83947      8.14889        -0.014358      0.003867     -0.020283
     -1.87275     -0.24976      8.20231        -0.002898     -0.005124     -0.008925
     -1.86859     -0.30546     11.36337         0.011768     -0.000822      0.003469
     -0.66439      5.03171      6.38665        -0.011311      0.000392      0.011652
     -0.60710      1.96299      6.47327        -0.002961     -0.008239      0.002517
     -0.56862      1.96917      3.34306        -0.001949     -0.004874     -0.004375
      0.73166     -1.93565      8.22450        -0.002599     -0.006445     -0.008788
      0.75675     -1.94173     11.43885         0.013914      0.011640      0.014069
      0.88240     -4.99718      8.30468         0.003110     -0.002528      0.002950
      2.09024      0.23526      3.39711         0.000947     -0.004427     -0.030806
      4.92806      1.87848      6.46569         0.003816     -0.011427      0.011017
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26514631 eV

  ML energy  without entropy=     -319.26514631  ML energy(sigma->0) =     -319.26514631

      MLFF:  cpu time      0.0113: real time      0.0124
     LOOP+:  cpu time      0.0113: real time      0.0124

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.03113683


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      513  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.44023   -14.11494   -13.38203     1.10074    -1.03641    -0.31659
  in kB     -28.75523   -28.10749   -26.64801     2.19193    -2.06384    -0.63043
  external pressure =      -27.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.63 kB
  Total+kin. 34393.130  371859.400  446313.352  -44942.289  382385.975  -57654.214
  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)
 -----------------------------------------------------------------------------------
      2.12394      0.22886      6.50578         0.001236     -0.001981     -0.000702
      0.32768     -4.15873      4.76668         0.007831      0.010319      0.001165
      1.21895     -2.36563      4.80188        -0.000350     -0.001819      0.001877
      0.26356     -1.98880      5.17009        -0.002197      0.004229     -0.001946
      1.42382     -2.43641      3.73538         0.001730     -0.002854      0.001788
      1.96491     -2.68394      5.52633        -0.005423      0.003897      0.002986
     -5.02486     -1.76464      9.71803        -0.000420     -0.000501      0.001439
     -4.20666     -3.37801      7.78765         0.001525      0.000866      0.002006
     -3.33756     -0.86556      7.87171         0.004911      0.000854      0.001184
     -1.75843      0.13253      9.79258         0.000438      0.000836     -0.001558
     -1.74520      1.34395      2.42786        -0.000509      0.003187     -0.001671
     -1.71682      1.12217      7.34674        -0.000719     -0.001229      0.000724
     -1.04454      1.89988      4.89624         0.000792     -0.001015     -0.005105
     -0.78850      3.52188      6.96950         0.001879      0.009272     -0.000612
     -0.73932     -1.33914      7.78786        -0.000931      0.000660     -0.001468
     -0.52701     -1.04485     11.89937         0.000375     -0.001678     -0.000177
     -4.46759      1.93461      9.64496        -0.007208     -0.007121      0.003354
      0.72668     -3.49373      7.69250        -0.002089      0.004691     -0.001601
      0.84486      5.57118      6.66099        -0.002944     -0.003360     -0.000902
      0.77263      1.10322      3.07765         0.000236      0.001212     -0.000280
      0.88364     -1.86632      9.83279        -0.000527     -0.000756      0.003955
      0.87901      1.42776      6.69131         0.003409     -0.001021      0.000825
      1.47870     -4.92083      9.80537         0.000146     -0.000435     -0.005511
      1.92693     -1.14797      7.53061         0.002306      0.003500     -0.001393
      1.94876     -0.51445      4.85053         0.000387     -0.002532      0.013631
     -2.08989      1.05637     12.22646        -0.000513      0.002366      0.001760
     -5.85399     -1.32587      7.24248        -0.001151     -0.005616     -0.001111
     -1.75156      5.95702      7.16803         0.003806     -0.000438      0.002341
      3.38515      1.20157      3.38222        -0.001284      0.000868      0.000661
      3.69411      0.89842      6.61215        -0.002076     -0.001304     -0.000742
      4.54416      3.39207      6.99086        -0.002492      0.003074     -0.000332
     -4.60376     -1.83937      8.14870        -0.007447      0.001026     -0.009959
     -1.87280     -0.24997      8.20228        -0.001894     -0.001650     -0.004859
     -1.86849     -0.30552     11.36348         0.006196      0.000340      0.001830
     -0.66458      5.03181      6.38675        -0.005202     -0.000965      0.006074
     -0.60719      1.96304      6.47335        -0.002004     -0.004244      0.001108
     -0.56876      1.96931      3.34305        -0.000590     -0.003036     -0.001541
      0.73174     -1.93570      8.22456        -0.002738     -0.004682     -0.004043
      0.75700     -1.94156     11.43902         0.006603      0.005336      0.006985
      0.88243     -4.99716      8.30487         0.001681     -0.002343      0.001412
      2.09015      0.23528      3.39694         0.000793     -0.001436     -0.016509
      4.92802      1.87846      6.46592         0.004427     -0.004515      0.004919
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26516225 eV

  ML energy  without entropy=     -319.26516225  ML energy(sigma->0) =     -319.26516225

      MLFF:  cpu time      0.0115: real time      0.0118
     LOOP+:  cpu time      0.0115: real time      0.0118

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.01659067


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      514  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.46807   -14.14208   -13.39949     1.06706    -1.05402    -0.32174
  in kB     -28.81069   -28.16152   -26.68278     2.12486    -2.09891    -0.64069
  external pressure =      -27.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.58 kB
  Total+kin. 34393.075  371859.346  446313.317  -44942.356  382385.940  -57654.224
  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)
 -----------------------------------------------------------------------------------
      2.12394      0.22883      6.50516         0.001254     -0.002627     -0.008758
      0.32838     -4.15563      4.76719         0.020183      0.054610      0.007004
      1.21575     -2.37360      4.80157        -0.043352     -0.100723      0.001143
      0.26353     -1.98884      5.17001        -0.002810      0.005946     -0.001915
      1.42380     -2.43658      3.73509         0.000586     -0.006063     -0.000439
      1.96474     -2.68440      5.52634        -0.007909     -0.000502      0.003474
     -5.02485     -1.76459      9.71806        -0.000225      0.000259      0.001735
     -4.20668     -3.37797      7.78764         0.001381      0.001259      0.001787
     -3.33761     -0.86542      7.87179         0.004326      0.002179      0.001943
     -1.75851      0.13265      9.79259        -0.000103      0.001934     -0.001500
     -1.74518      1.34400      2.42787        -0.000259      0.003726     -0.001609
     -1.71693      1.12229      7.34685        -0.002055      0.000040      0.001888
     -1.04455      1.89987      4.89623         0.000655     -0.001116     -0.005157
     -0.78860      3.52187      6.96951         0.000890      0.009178     -0.000576
     -0.73935     -1.33917      7.78786        -0.001183      0.000103     -0.001774
     -0.52700     -1.04484     11.89937         0.000629     -0.001576     -0.000168
     -4.46563      1.93629      9.64508         0.016104      0.009927      0.002612
      0.72674     -3.49369      7.69228        -0.001460      0.005115     -0.003839
      0.84487      5.57116      6.66098        -0.002751     -0.003565     -0.001152
      0.77263      1.10338      3.07723         0.000347      0.002870     -0.005226
      0.88362     -1.86633      9.83280        -0.000684     -0.000875      0.003998
      0.87898      1.42790      6.69167         0.003084      0.000442      0.004926
      1.47873     -4.92078      9.80536         0.000507      0.000139     -0.005764
      1.92693     -1.14797      7.53057         0.002367      0.003033     -0.002354
      1.94941     -0.51199      4.85074         0.009021      0.026784      0.015947
     -2.08986      1.05646     12.22633        -0.000109      0.003338      0.000285
     -5.85398     -1.32584      7.24249        -0.001038     -0.005228     -0.000935
     -1.75164      5.95695      7.16825         0.003105     -0.000840      0.004392
      3.38529      1.20187      3.38153         0.000175      0.004788     -0.008220
      3.69420      0.89848      6.61249        -0.000988     -0.000591      0.003338
      4.54419      3.39211      6.99087        -0.002049      0.003449     -0.000243
     -4.60377     -1.83938      8.14873        -0.007505      0.000755     -0.009643
     -1.87278     -0.24996      8.20228        -0.001551     -0.001772     -0.004933
     -1.86849     -0.30555     11.36351         0.006264     -0.000113      0.002184
     -0.66466      5.03189      6.38686        -0.006133     -0.000074      0.007330
     -0.60709      1.96301      6.47333        -0.000862     -0.004496      0.000983
     -0.56864      1.96926      3.34303         0.000889     -0.003774     -0.001756
      0.73181     -1.93562      8.22457        -0.001977     -0.003721     -0.003998
      0.75702     -1.94156     11.43903         0.006818      0.005268      0.007120
      0.88238     -4.99718      8.30487         0.001153     -0.002576      0.001404
      2.09017      0.23542      3.39757         0.001214      0.000086     -0.008749
      4.92799      1.87842      6.46595         0.004052     -0.004998      0.005216
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26580348 eV

  ML energy  without entropy=     -319.26580348  ML energy(sigma->0) =     -319.26580348

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10966225
    curvature along the dimer direction:  -12.5800
    trial alpha (deg):    2.2884


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      515  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.49230   -14.16417   -13.40189     1.04099    -1.05456    -0.32290
  in kB     -28.85893   -28.20551   -26.68757     2.07295    -2.09998    -0.64300
  external pressure =      -27.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283758.91 kB
  total pressure  = 283730.99 kB
  Total+kin. 31720.116  378923.643  440549.214  -36460.376  384540.251  -48210.609
  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)
 -----------------------------------------------------------------------------------
      2.12394      0.22882      6.50515         0.001188     -0.002751     -0.009064
      0.32852     -4.15542      4.76717        -0.012470      0.022933      0.006917
      1.21564     -2.37354      4.80169        -0.039185     -0.102862     -0.004457
      0.26352     -1.98875      5.17005        -0.005665      0.006870     -0.000615
      1.42377     -2.43662      3.73515        -0.000149     -0.005261      0.002177
      1.96473     -2.68434      5.52635        -0.008141     -0.000489      0.004185
     -5.02485     -1.76458      9.71806        -0.000210      0.000092      0.001670
     -4.20668     -3.37798      7.78764         0.001352      0.001158      0.001815
     -3.33761     -0.86543      7.87178         0.004493      0.002295      0.001923
     -1.75849      0.13263      9.79258        -0.000013      0.002001     -0.001535
     -1.74518      1.34400      2.42787        -0.000206      0.003714     -0.001581
     -1.71693      1.12228      7.34684        -0.002120      0.000194      0.001987
     -1.04455      1.89987      4.89623         0.000597     -0.001073     -0.005055
     -0.78859      3.52187      6.96951         0.000682      0.009047     -0.000298
     -0.73934     -1.33918      7.78785        -0.001247      0.000155     -0.001795
     -0.52700     -1.04484     11.89937         0.000628     -0.001549     -0.000148
     -4.46569      1.93613      9.64499         0.048326      0.041477      0.003354
      0.72673     -3.49369      7.69230        -0.001412      0.005113     -0.004101
      0.84487      5.57116      6.66097        -0.002642     -0.003561     -0.001125
      0.77264      1.10336      3.07724        -0.000079      0.003119     -0.005205
      0.88362     -1.86633      9.83280        -0.000692     -0.000826      0.003975
      0.87898      1.42789      6.69165         0.002951      0.000504      0.004954
      1.47873     -4.92078      9.80536         0.000526      0.000100     -0.005825
      1.92694     -1.14799      7.53055         0.002286      0.003048     -0.002160
      1.94943     -0.51206      4.85073         0.009176      0.027949      0.016017
     -2.08986      1.05646     12.22633        -0.000098      0.003445      0.000229
     -5.85398     -1.32584      7.24249        -0.001062     -0.005291     -0.000975
     -1.75163      5.95697      7.16822         0.002934     -0.001002      0.004579
      3.38528      1.20188      3.38153         0.000683      0.004994     -0.008098
      3.69420      0.89848      6.61248        -0.000971     -0.000596      0.003356
      4.54419      3.39210      6.99087        -0.002031      0.003443     -0.000265
     -4.60377     -1.83938      8.14872        -0.007533      0.000742     -0.009623
     -1.87278     -0.24997      8.20227        -0.001644     -0.001910     -0.004943
     -1.86848     -0.30555     11.36351         0.006192     -0.000311      0.002171
     -0.66466      5.03188      6.38685        -0.006021      0.000231      0.007079
     -0.60710      1.96301      6.47334        -0.000490     -0.004830      0.000614
     -0.56864      1.96926      3.34303         0.001099     -0.003852     -0.001829
      0.73180     -1.93562      8.22457        -0.001798     -0.003557     -0.003876
      0.75702     -1.94156     11.43903         0.006865      0.005252      0.007129
      0.88238     -4.99718      8.30487         0.000784     -0.002856      0.001516
      2.09017      0.23541      3.39756         0.001099     -0.000356     -0.008357
      4.92799      1.87842      6.46594         0.004018     -0.004940      0.005280
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26580252 eV

  ML energy  without entropy=     -319.26580252  ML energy(sigma->0) =     -319.26580252

      MLFF:  cpu time      0.0117: real time      0.0120
     LOOP+:  cpu time      0.0117: real time      0.0120

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.11016283
    alpha smaller than MINROT, no rotation 


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      516  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.50915   -14.13042   -13.33950     1.07293    -1.04752    -0.32670
  in kB     -28.89249   -28.13831   -26.56332     2.13656    -2.08596    -0.65057
  external pressure =      -27.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.60 kB
  Total+kin. 34392.993  371859.369  446313.437  -44942.344  382385.953  -57654.234
  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)
 -----------------------------------------------------------------------------------
      2.12389      0.22889      6.50602         0.006946     -0.007638     -0.003348
      0.32718     -4.15784      4.76819        -0.022234     -0.019650     -0.001614
      1.21855     -2.36502      4.80237        -0.001483     -0.004531      0.002305
      0.26266     -1.98772      5.16889        -0.000638      0.004911     -0.001784
      1.42492     -2.43652      3.73619         0.000955     -0.004375      0.001297
      1.96348     -2.68287      5.52816        -0.006379      0.005149      0.001736
     -5.02502     -1.76463      9.71812         0.001054     -0.001595     -0.003545
     -4.20615     -3.37823      7.78759         0.001190      0.001641      0.007282
     -3.33759     -0.86509      7.87176         0.003519     -0.003039      0.004431
     -1.75808      0.13237      9.79255         0.000487      0.004190     -0.005104
     -1.74499      1.34383      2.42753         0.000080      0.007650     -0.001264
     -1.71681      1.12228      7.34647        -0.001418     -0.001237      0.003473
     -1.04428      1.89927      4.89630         0.001137     -0.000878     -0.016799
     -0.78837      3.52150      6.96880         0.003751      0.019391      0.003788
     -0.73934     -1.33893      7.78750        -0.002358      0.002378     -0.001467
     -0.52721     -1.04453     11.89952         0.008629     -0.009412     -0.003098
     -4.46749      1.93435      9.64607         0.023671      0.023857      0.004696
      0.72678     -3.49375      7.69245        -0.004249      0.007914     -0.004965
      0.84509      5.57111      6.66063        -0.007037     -0.007430     -0.000021
      0.77276      1.10262      3.07717        -0.006223      0.007886      0.001407
      0.88296     -1.86644      9.83240        -0.001061     -0.001638      0.018127
      0.87899      1.42743      6.69148         0.003721      0.001379      0.001848
      1.47850     -4.92048      9.80504         0.001467     -0.001955     -0.006593
      1.92726     -1.14818      7.53082        -0.000506      0.005009     -0.003103
      1.94878     -0.51412      4.85024         0.000211     -0.006906      0.034163
     -2.09003      1.05638     12.22603        -0.002224      0.007429      0.005149
     -5.85377     -1.32614      7.24211        -0.004926     -0.015509     -0.000657
     -1.75144      5.95663      7.16808         0.008792      0.001655      0.006596
      3.38526      1.20144      3.38200        -0.000565      0.002537      0.001163
      3.69433      0.89793      6.61231         0.004295      0.005501     -0.003887
      4.54404      3.39174      6.99105        -0.004250      0.010431     -0.003787
     -4.60340     -1.83956      8.14902        -0.018040      0.006604     -0.026659
     -1.87271     -0.24956      8.20231        -0.002905     -0.008629     -0.011118
     -1.86866     -0.30540     11.36326         0.014808     -0.002578      0.004234
     -0.66423      5.03161      6.38659        -0.015211      0.002679      0.013911
     -0.60703      1.96291      6.47319        -0.002648     -0.010506      0.003460
     -0.56849      1.96901      3.34306        -0.002641     -0.005240     -0.007259
      0.73156     -1.93564      8.22440        -0.000855     -0.005594     -0.011959
      0.75654     -1.94188     11.43871         0.018511      0.015849      0.018542
      0.88237     -4.99721      8.30449         0.003362     -0.001237      0.003481
      2.09035      0.23522      3.39717         0.000705     -0.007698     -0.038171
      4.92814      1.87848      6.46548         0.000558     -0.016765      0.015111
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26512078 eV

  ML energy  without entropy=     -319.26512078  ML energy(sigma->0) =     -319.26512078

      MLFF:  cpu time      0.0099: real time      0.0212
     LOOP+:  cpu time      0.0099: real time      0.0212

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.03894586


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      517  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.44859   -14.11681   -13.37686     1.09736    -1.03776    -0.31782
  in kB     -28.77189   -28.11122   -26.63772     2.18520    -2.06652    -0.63288
  external pressure =      -27.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.62 kB
  Total+kin. 34393.113  371859.397  446313.362  -44942.295  382385.972  -57654.216
  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)
 -----------------------------------------------------------------------------------
      2.12394      0.22887      6.50581         0.001929     -0.002668     -0.001024
      0.32762     -4.15862      4.76686         0.004181      0.006687      0.000828
      1.21890     -2.36555      4.80194        -0.000487     -0.002149      0.001928
      0.26345     -1.98867      5.16994        -0.002013      0.004313     -0.001924
      1.42395     -2.43643      3.73548         0.001637     -0.003039      0.001724
      1.96474     -2.68381      5.52655        -0.005536      0.004048      0.002838
     -5.02488     -1.76464      9.71804        -0.000241     -0.000634      0.000834
     -4.20660     -3.37804      7.78764         0.001484      0.000960      0.002647
     -3.33756     -0.86550      7.87172         0.004742      0.000382      0.001579
     -1.75839      0.13251      9.79257         0.000444      0.001244     -0.001988
     -1.74518      1.34394      2.42782        -0.000437      0.003729     -0.001622
     -1.71682      1.12218      7.34671        -0.000804     -0.001230      0.001058
     -1.04451      1.89980      4.89625         0.000834     -0.000998     -0.006524
     -0.78848      3.52184      6.96941         0.002106      0.010499     -0.000078
     -0.73932     -1.33912      7.78782        -0.001104      0.000869     -0.001467
     -0.52704     -1.04481     11.89939         0.001378     -0.002617     -0.000531
     -4.46758      1.93458      9.64510        -0.003459     -0.003367      0.003515
      0.72669     -3.49373      7.69249        -0.002352      0.005082     -0.002009
      0.84489      5.57117      6.66095        -0.003440     -0.003854     -0.000795
      0.77265      1.10315      3.07759        -0.000549      0.002022     -0.000075
      0.88356     -1.86634      9.83274        -0.000591     -0.000863      0.005674
      0.87901      1.42772      6.69133         0.003447     -0.000730      0.000949
      1.47868     -4.92078      9.80533         0.000307     -0.000620     -0.005642
      1.92697     -1.14800      7.53064         0.001965      0.003683     -0.001601
      1.94876     -0.51441      4.85050         0.000366     -0.003062      0.016121
     -2.08991      1.05637     12.22640        -0.000721      0.002981      0.002171
     -5.85396     -1.32590      7.24243        -0.001609     -0.006819     -0.001056
     -1.75155      5.95697      7.16804         0.004411     -0.000183      0.002858
      3.38517      1.20155      3.38219        -0.001196      0.001071      0.000722
      3.69414      0.89836      6.61217        -0.001302     -0.000478     -0.001124
      4.54414      3.39203      6.99088        -0.002706      0.003967     -0.000751
     -4.60372     -1.83939      8.14873        -0.008735      0.001703     -0.011987
     -1.87279     -0.24992      8.20228        -0.002017     -0.002498     -0.005619
     -1.86851     -0.30551     11.36346         0.007241     -0.000014      0.002122
     -0.66453      5.03179      6.38673        -0.006417     -0.000522      0.007025
     -0.60717      1.96302      6.47333        -0.002082     -0.005003      0.001393
     -0.56873      1.96927      3.34305        -0.000839     -0.003303     -0.002235
      0.73172     -1.93569      8.22454        -0.002510     -0.004793     -0.005003
      0.75695     -1.94159     11.43899         0.008051      0.006613      0.008389
      0.88242     -4.99717      8.30483         0.001885     -0.002209      0.001663
      2.09017      0.23527      3.39696         0.000783     -0.002199     -0.019137
      4.92804      1.87846      6.46586         0.003957     -0.006002      0.006155
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26516306 eV

  ML energy  without entropy=     -319.26516306  ML energy(sigma->0) =     -319.26516306

      MLFF:  cpu time      0.0111: real time      0.0123
     LOOP+:  cpu time      0.0111: real time      0.0123

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.01927845


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      518  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.47645   -14.14400   -13.39431     1.06365    -1.05538    -0.32297
  in kB     -28.82738   -28.16536   -26.67248     2.11808    -2.10161    -0.64315
  external pressure =      -27.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.58 kB
  Total+kin. 34393.058  371859.342  446313.328  -44942.362  382385.937  -57654.226
  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)
 -----------------------------------------------------------------------------------
      2.12393      0.22883      6.50518         0.001944     -0.003315     -0.009086
      0.32832     -4.15552      4.76737         0.016526      0.050949      0.006654
      1.21570     -2.37353      4.80163        -0.043504     -0.101053      0.001222
      0.26342     -1.98871      5.16986        -0.002620      0.006031     -0.001895
      1.42394     -2.43659      3.73519         0.000493     -0.006249     -0.000507
      1.96457     -2.68427      5.52656        -0.008022     -0.000349      0.003325
     -5.02487     -1.76458      9.71807        -0.000046      0.000126      0.001130
     -4.20662     -3.37800      7.78764         0.001341      0.001353      0.002427
     -3.33762     -0.86536      7.87179         0.004158      0.001706      0.002336
     -1.75846      0.13263      9.79258        -0.000097      0.002340     -0.001930
     -1.74516      1.34398      2.42783        -0.000188      0.004268     -0.001560
     -1.71693      1.12231      7.34681        -0.002139      0.000038      0.002221
     -1.04452      1.89979      4.89624         0.000697     -0.001099     -0.006576
     -0.78858      3.52183      6.96943         0.001117      0.010405     -0.000043
     -0.73935     -1.33914      7.78782        -0.001356      0.000311     -0.001774
     -0.52702     -1.04480     11.89938         0.001631     -0.002514     -0.000523
     -4.46562      1.93626      9.64521         0.019867      0.013719      0.002780
      0.72675     -3.49369      7.69227        -0.001722      0.005506     -0.004247
      0.84490      5.57115      6.66093        -0.003247     -0.004059     -0.001045
      0.77265      1.10331      3.07717        -0.000436      0.003680     -0.005021
      0.88354     -1.86635      9.83275        -0.000749     -0.000982      0.005717
      0.87898      1.42785      6.69169         0.003123      0.000733      0.005050
      1.47871     -4.92074      9.80532         0.000667     -0.000045     -0.005895
      1.92697     -1.14799      7.53060         0.002026      0.003214     -0.002563
      1.94941     -0.51195      4.85071         0.009000      0.026248      0.018449
     -2.08988      1.05646     12.22627        -0.000316      0.003952      0.000697
     -5.85396     -1.32587      7.24245        -0.001497     -0.006431     -0.000880
     -1.75163      5.95691      7.16826         0.003711     -0.000588      0.004907
      3.38531      1.20186      3.38151         0.000261      0.004990     -0.008161
      3.69423      0.89842      6.61250        -0.000213      0.000236      0.002956
      4.54418      3.39207      6.99089        -0.002263      0.004343     -0.000663
     -4.60372     -1.83940      8.14876        -0.008793      0.001432     -0.011671
     -1.87277     -0.24991      8.20228        -0.001673     -0.002619     -0.005692
     -1.86851     -0.30554     11.36348         0.007309     -0.000466      0.002476
     -0.66462      5.03186      6.38684        -0.007348      0.000367      0.008282
     -0.60707      1.96299      6.47331        -0.000939     -0.005255      0.001268
     -0.56861      1.96922      3.34303         0.000640     -0.004042     -0.002450
      0.73178     -1.93561      8.22455        -0.001749     -0.003832     -0.004959
      0.75696     -1.94160     11.43900         0.008265      0.006545      0.008524
      0.88238     -4.99718      8.30483         0.001357     -0.002442      0.001654
      2.09019      0.23542      3.39760         0.001204     -0.000667     -0.011386
      4.92801      1.87842      6.46589         0.003581     -0.006486      0.006453
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26580533 eV

  ML energy  without entropy=     -319.26580533  ML energy(sigma->0) =     -319.26580533

      MLFF:  cpu time      0.0111: real time      0.0122
     LOOP+:  cpu time      0.0111: real time      0.0122

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.11002692
    curvature along the dimer direction:  -12.5803
    trial alpha (deg):    2.2835


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      519  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.50045   -14.16595   -13.39678     1.03773    -1.05590    -0.32412
  in kB     -28.87517   -28.20906   -26.67738     2.06646    -2.10265    -0.64543
  external pressure =      -27.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283765.83 kB
  total pressure  = 283737.91 kB
  Total+kin. 31696.865  378982.712  440534.155  -36397.024  384566.785  -48135.764
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12394      0.22882      6.50518         0.001881     -0.003439     -0.009385
      0.32846     -4.15532      4.76735        -0.015919      0.019471      0.006576
      1.21559     -2.37346      4.80176        -0.039294     -0.103200     -0.004459
      0.26341     -1.98862      5.16990        -0.005508      0.006965     -0.000580
      1.42390     -2.43664      3.73524        -0.000253     -0.005443      0.002154
      1.96456     -2.68421      5.52658        -0.008249     -0.000342      0.004049
     -5.02487     -1.76458      9.71807        -0.000030     -0.000041      0.001065
     -4.20661     -3.37800      7.78763         0.001312      0.001250      0.002456
     -3.33761     -0.86538      7.87178         0.004324      0.001823      0.002317
     -1.75845      0.13261      9.79258        -0.000008      0.002408     -0.001966
     -1.74516      1.34398      2.42783        -0.000133      0.004256     -0.001531
     -1.71693      1.12229      7.34681        -0.002205      0.000192      0.002321
     -1.04452      1.89979      4.89624         0.000640     -0.001056     -0.006475
     -0.78857      3.52183      6.96942         0.000910      0.010271      0.000235
     -0.73935     -1.33915      7.78781        -0.001422      0.000364     -0.001795
     -0.52702     -1.04480     11.89939         0.001630     -0.002488     -0.000503
     -4.46567      1.93610      9.64513         0.051879      0.045069      0.003517
      0.72675     -3.49369      7.69229        -0.001676      0.005503     -0.004508
      0.84490      5.57115      6.66093        -0.003138     -0.004054     -0.001018
      0.77265      1.10329      3.07718        -0.000868      0.003932     -0.005003
      0.88354     -1.86635      9.83275        -0.000757     -0.000933      0.005695
      0.87898      1.42785      6.69167         0.002989      0.000795      0.005078
      1.47871     -4.92074      9.80532         0.000686     -0.000085     -0.005958
      1.92698     -1.14801      7.53058         0.001945      0.003231     -0.002369
      1.94943     -0.51202      4.85069         0.009155      0.027423      0.018488
     -2.08988      1.05646     12.22628        -0.000306      0.004059      0.000640
     -5.85396     -1.32587      7.24245        -0.001520     -0.006494     -0.000920
     -1.75162      5.95692      7.16823         0.003536     -0.000742      0.005099
      3.38529      1.20186      3.38150         0.000775      0.005201     -0.008040
      3.69423      0.89842      6.61250        -0.000200      0.000228      0.002974
      4.54418      3.39206      6.99089        -0.002245      0.004336     -0.000684
     -4.60372     -1.83941      8.14876        -0.008822      0.001419     -0.011650
     -1.87277     -0.24992      8.20228        -0.001766     -0.002758     -0.005703
     -1.86851     -0.30554     11.36348         0.007237     -0.000667      0.002463
     -0.66461      5.03186      6.38683        -0.007234      0.000672      0.008029
     -0.60708      1.96300      6.47332        -0.000567     -0.005588      0.000900
     -0.56861      1.96922      3.34303         0.000847     -0.004118     -0.002523
      0.73178     -1.93561      8.22455        -0.001568     -0.003667     -0.004838
      0.75696     -1.94160     11.43900         0.008312      0.006529      0.008533
      0.88238     -4.99719      8.30483         0.000989     -0.002720      0.001768
      2.09020      0.23541      3.39759         0.001088     -0.001138     -0.010969
      4.92801      1.87842      6.46589         0.003549     -0.006426      0.006517
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26580240 eV

  ML energy  without entropy=     -319.26580240  ML energy(sigma->0) =     -319.26580240

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.11051752
    alpha smaller than MINROT, no rotation 


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      520  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.50002   -14.16083   -13.39703     1.01920    -1.02097    -0.29153
  in kB     -28.87431   -28.19886   -26.67789     2.02955    -2.03309    -0.58054
  external pressure =      -27.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.55 kB
  Total+kin. 34393.011  371859.309  446313.322  -44942.451  382386.006  -57654.164
  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)
 -----------------------------------------------------------------------------------
      2.12396      0.22879      6.50600         0.005889     -0.004022     -0.002187
      0.32730     -4.15757      4.76830        -0.061773     -0.058993     -0.002121
      1.21854     -2.36498      4.80248        -0.006657      0.002404     -0.000515
      0.26253     -1.98750      5.16875         0.001226      0.002638     -0.002795
      1.42504     -2.43663      3.73631         0.000946     -0.004516      0.002527
      1.96319     -2.68265      5.52838        -0.002513      0.002076      0.005530
     -5.02504     -1.76466      9.71816         0.001275     -0.000539     -0.010705
     -4.20606     -3.37820      7.78769        -0.000886     -0.000453      0.005467
     -3.33741     -0.86505      7.87182        -0.012388     -0.010286      0.001266
     -1.75804      0.13241      9.79247         0.000995      0.003067     -0.003525
     -1.74500      1.34396      2.42745         0.004907      0.002215      0.000983
     -1.71684      1.12224      7.34650        -0.001659      0.002751      0.000568
     -1.04423      1.89920      4.89606         0.000547     -0.001514     -0.004624
     -0.78828      3.52187      6.96875         0.001081     -0.008270      0.006277
     -0.73938     -1.33889      7.78743        -0.000549      0.000743     -0.002996
     -0.52717     -1.04461     11.89951         0.010501     -0.006980      0.001068
     -4.46764      1.93419      9.64626         0.062749      0.062214      0.005596
      0.72670     -3.49356      7.69238        -0.003572     -0.007312     -0.005305
      0.84498      5.57097      6.66058         0.002527      0.001428      0.000700
      0.77274      1.10265      3.07714        -0.003364      0.004010     -0.001299
      0.88290     -1.86648      9.83259        -0.001070     -0.000883      0.007793
      0.87912      1.42738      6.69152        -0.004633      0.005452      0.001692
      1.47850     -4.92048      9.80481         0.002088     -0.002563      0.008863
      1.92736     -1.14805      7.53077        -0.007397     -0.003806      0.004598
      1.94879     -0.51424      4.85082         0.001476      0.001840     -0.002492
     -2.09007      1.05649     12.22608         0.001833      0.001995      0.000238
     -5.85382     -1.32641      7.24205        -0.000476     -0.003462     -0.000087
     -1.75127      5.95660      7.16819         0.000960     -0.000414      0.002777
      3.38522      1.20147      3.38202        -0.000830      0.001947     -0.000782
      3.69430      0.89788      6.61227         0.010308      0.007867     -0.003000
      4.54393      3.39187      6.99103        -0.000375      0.003146     -0.004290
     -4.60370     -1.83951      8.14859         0.001123      0.004109     -0.002392
     -1.87278     -0.24963      8.20210         0.002055     -0.007740     -0.000020
     -1.86840     -0.30540     11.36333         0.000087     -0.005390     -0.000722
     -0.66445      5.03158      6.38684        -0.001346      0.006571     -0.006820
     -0.60710      1.96271      6.47323         0.003549      0.000624     -0.000294
     -0.56850      1.96887      3.34297         0.000911      0.004093     -0.006819
      0.73145     -1.93581      8.22421         0.006921      0.008082      0.000052
      0.75681     -1.94165     11.43901         0.001949      0.001654      0.002504
      0.88244     -4.99729      8.30453        -0.003095      0.006984     -0.001552
      2.09039      0.23513      3.39646        -0.002152     -0.007048      0.004280
      4.92829      1.87826      6.46569        -0.011171     -0.003719      0.002563
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26516539 eV

  ML energy  without entropy=     -319.26516539  ML energy(sigma->0) =     -319.26516539

      MLFF:  cpu time      0.0099: real time      0.0190
     LOOP+:  cpu time      0.0099: real time      0.0190

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.08853994


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      521  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.47515   -14.13951   -13.38725     1.05701    -1.02909    -0.30425
  in kB     -28.82477   -28.15642   -26.65842     2.10486    -2.04925    -0.60586
  external pressure =      -27.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.58 kB
  Total+kin. 34393.061  371859.351  446313.342  -44942.376  382385.990  -57654.189
  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)
 -----------------------------------------------------------------------------------
      2.12395      0.22883      6.50591         0.003971     -0.003367     -0.001624
      0.32746     -4.15808      4.76761        -0.029888     -0.027206     -0.000692
      1.21872     -2.36526      4.80222        -0.003669      0.000199      0.000667
      0.26297     -1.98807      5.16933        -0.000355      0.003454     -0.002369
      1.42451     -2.43653      3.73591         0.001283     -0.003802      0.002127
      1.96394     -2.68321      5.52749        -0.003967      0.003026      0.004236
     -5.02497     -1.76465      9.71810         0.000542     -0.000585     -0.005121
     -4.20632     -3.37812      7.78766         0.000262      0.000230      0.004103
     -3.33748     -0.86527      7.87177        -0.004097     -0.005123      0.001419
     -1.75821      0.13246      9.79252         0.000727      0.002185     -0.002781
     -1.74508      1.34395      2.42763         0.002319      0.002948     -0.000279
     -1.71683      1.12221      7.34660        -0.001245      0.000823      0.000805
     -1.04437      1.89949      4.89615         0.000686     -0.001264     -0.005544
     -0.78838      3.52185      6.96907         0.001577      0.000821      0.003200
     -0.73935     -1.33900      7.78762        -0.000818      0.000805     -0.002256
     -0.52710     -1.04471     11.89945         0.006085     -0.004868      0.000294
     -4.46761      1.93438      9.64570         0.030742      0.030475      0.004586
      0.72669     -3.49365      7.69243        -0.002982     -0.001311     -0.003708
      0.84494      5.57107      6.66076        -0.000361     -0.001129     -0.000024
      0.77270      1.10289      3.07736        -0.002001      0.003048     -0.000707
      0.88322     -1.86641      9.83267        -0.000839     -0.000874      0.006767
      0.87906      1.42754      6.69143        -0.000720      0.002459      0.001332
      1.47859     -4.92063      9.80507         0.001225     -0.001622      0.001840
      1.92717     -1.14803      7.53071        -0.002866     -0.000181      0.001598
      1.94878     -0.51432      4.85066         0.000939     -0.000529      0.006513
     -2.08999      1.05644     12.22624         0.000596      0.002473      0.001174
     -5.85389     -1.32616      7.24223        -0.001025     -0.005086     -0.000556
     -1.75141      5.95678      7.16812         0.002631     -0.000301      0.002816
      3.38519      1.20151      3.38210        -0.001007      0.001523     -0.000054
      3.69422      0.89811      6.61222         0.004690      0.003828     -0.002092
      4.54403      3.39195      6.99096        -0.001503      0.003543     -0.002577
     -4.60371     -1.83945      8.14866        -0.003646      0.002946     -0.007036
     -1.87278     -0.24977      8.20219         0.000084     -0.005203     -0.002732
     -1.86845     -0.30545     11.36339         0.003550     -0.002788      0.000655
     -0.66449      5.03168      6.38678        -0.003801      0.003132     -0.000117
     -0.60713      1.96286      6.47328         0.000824     -0.002100      0.000523
     -0.56861      1.96906      3.34301         0.000064      0.000514     -0.004600
      0.73158     -1.93576      8.22437         0.002358      0.001848     -0.002398
      0.75687     -1.94162     11.43900         0.004902      0.004054      0.005352
      0.88243     -4.99723      8.30467        -0.000684      0.002535      0.000005
      2.09028      0.23520      3.39671        -0.000731     -0.004706     -0.007050
      4.92817      1.87835      6.46577        -0.003848     -0.004825      0.004302
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26518383 eV

  ML energy  without entropy=     -319.26518383  ML energy(sigma->0) =     -319.26518383

      MLFF:  cpu time      0.0106: real time      0.0130
     LOOP+:  cpu time      0.0106: real time      0.0130

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.04352964


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      522  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.50303   -14.16705   -13.40477     1.02319    -1.04663    -0.30940
  in kB     -28.88030   -28.21125   -26.69331     2.03750    -2.08418    -0.61612
  external pressure =      -27.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.54 kB
  Total+kin. 34393.005  371859.296  446313.307  -44942.443  382385.955  -57654.199
  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)
 -----------------------------------------------------------------------------------
      2.12395      0.22879      6.50528         0.003983     -0.004004     -0.009673
      0.32815     -4.15498      4.76812        -0.017545      0.016912      0.005081
      1.21551     -2.37323      4.80191        -0.046779     -0.098767      0.000058
      0.26295     -1.98810      5.16925        -0.000935      0.005160     -0.002353
      1.42450     -2.43670      3.73562         0.000140     -0.007027     -0.000136
      1.96377     -2.68367      5.52751        -0.006445     -0.001332      0.004716
     -5.02496     -1.76459      9.71813         0.000737      0.000174     -0.004825
     -4.20634     -3.37808      7.78766         0.000120      0.000625      0.003882
     -3.33754     -0.86513      7.87184        -0.004681     -0.003801      0.002175
     -1.75829      0.13258      9.79253         0.000189      0.003276     -0.002722
     -1.74506      1.34399      2.42764         0.002569      0.003488     -0.000217
     -1.71694      1.12234      7.34670        -0.002576      0.002090      0.001964
     -1.04437      1.89948      4.89615         0.000550     -0.001366     -0.005598
     -0.78848      3.52184      6.96909         0.000588      0.000731      0.003234
     -0.73938     -1.33902      7.78762        -0.001069      0.000244     -0.002566
     -0.52709     -1.04470     11.89945         0.006339     -0.004766      0.000303
     -4.46565      1.93605      9.64582         0.054106      0.047762      0.003881
      0.72675     -3.49360      7.69222        -0.002352     -0.000882     -0.005941
      0.84495      5.57105      6.66074        -0.000168     -0.001334     -0.000275
      0.77270      1.10305      3.07694        -0.001884      0.004701     -0.005653
      0.88320     -1.86642      9.83267        -0.000997     -0.000993      0.006809
      0.87904      1.42768      6.69179        -0.001047      0.003922      0.005437
      1.47862     -4.92058      9.80505         0.001585     -0.001047      0.001584
      1.92717     -1.14802      7.53067        -0.002806     -0.000657      0.000630
      1.94942     -0.51187      4.85087         0.009586      0.028812      0.008746
     -2.08996      1.05653     12.22611         0.001001      0.003444     -0.000296
     -5.85388     -1.32613      7.24225        -0.000913     -0.004699     -0.000380
     -1.75148      5.95672      7.16834         0.001930     -0.000696      0.004876
      3.38534      1.20181      3.38142         0.000447      0.005441     -0.008940
      3.69431      0.89817      6.61256         0.005787      0.004546      0.001991
      4.54407      3.39198      6.99097        -0.001060      0.003921     -0.002488
     -4.60371     -1.83947      8.14869        -0.003706      0.002674     -0.006720
     -1.87276     -0.24976      8.20219         0.000426     -0.005321     -0.002806
     -1.86845     -0.30548     11.36342         0.003616     -0.003239      0.001008
     -0.66457      5.03176      6.38689        -0.004732      0.004018      0.001142
     -0.60703      1.96283      6.47326         0.001972     -0.002358      0.000397
     -0.56849      1.96901      3.34299         0.001543     -0.000227     -0.004814
      0.73165     -1.93567      8.22438         0.003119      0.002809     -0.002356
      0.75689     -1.94163     11.43901         0.005117      0.003986      0.005488
      0.88239     -4.99725      8.30468        -0.001208      0.002299     -0.000007
      2.09030      0.23534      3.39734        -0.000316     -0.003208      0.000764
      4.92814      1.87832      6.46580        -0.004228     -0.005313      0.004603
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26582829 eV

  ML energy  without entropy=     -319.26582829  ML energy(sigma->0) =     -319.26582829

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10928475
    curvature along the dimer direction:  -12.5880
    trial alpha (deg):    2.2560


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      523  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.52614   -14.18833   -13.40723     0.99798    -1.04728    -0.31053
  in kB     -28.92632   -28.25362   -26.69820     1.98730    -2.08549    -0.61838
  external pressure =      -27.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283815.04 kB
  total pressure  = 283787.08 kB
  Total+kin. 31514.779  379421.909  440424.558  -36092.361  384709.693  -47783.520
  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)
 -----------------------------------------------------------------------------------
      2.12395      0.22879      6.50527         0.003928     -0.004144     -0.010011
      0.32829     -4.15478      4.76809        -0.049032     -0.013630      0.005046
      1.21541     -2.37317      4.80204        -0.042378     -0.100978     -0.005952
      0.26294     -1.98802      5.16929        -0.003964      0.006145     -0.000975
      1.42446     -2.43674      3.73567        -0.000649     -0.006208      0.002710
      1.96376     -2.68361      5.52752        -0.006658     -0.001340      0.005478
     -5.02495     -1.76459      9.71813         0.000752      0.000009     -0.004889
     -4.20634     -3.37809      7.78765         0.000089      0.000519      0.003912
     -3.33754     -0.86515      7.87184        -0.004515     -0.003681      0.002157
     -1.75827      0.13256      9.79253         0.000275      0.003350     -0.002764
     -1.74506      1.34399      2.42764         0.002617      0.003475     -0.000190
     -1.71694      1.12232      7.34670        -0.002644      0.002243      0.002067
     -1.04438      1.89948      4.89615         0.000491     -0.001323     -0.005487
     -0.78847      3.52184      6.96908         0.000386      0.000575      0.003511
     -0.73938     -1.33903      7.78760        -0.001139      0.000306     -0.002584
     -0.52709     -1.04470     11.89945         0.006336     -0.004737      0.000321
     -4.46570      1.93590      9.64573         0.085152      0.078189      0.004591
      0.72675     -3.49361      7.69224        -0.002304     -0.000895     -0.006201
      0.84495      5.57105      6.66074        -0.000053     -0.001328     -0.000249
      0.77270      1.10304      3.07695        -0.002324      0.004957     -0.005628
      0.88321     -1.86642      9.83267        -0.001003     -0.000942      0.006785
      0.87904      1.42767      6.69177        -0.001168      0.003977      0.005466
      1.47862     -4.92058      9.80505         0.001605     -0.001087      0.001534
      1.92717     -1.14804      7.53065        -0.002877     -0.000625      0.000812
      1.94944     -0.51193      4.85086         0.009721      0.029929      0.009014
     -2.08996      1.05652     12.22611         0.001020      0.003544     -0.000362
     -5.85388     -1.32613      7.24225        -0.000936     -0.004759     -0.000420
     -1.75147      5.95673      7.16831         0.001771     -0.000876      0.005046
      3.38532      1.20182      3.38141         0.000966      0.005651     -0.008815
      3.69431      0.89817      6.61255         0.005771      0.004518      0.002011
      4.54407      3.39198      6.99097        -0.001042      0.003906     -0.002510
     -4.60371     -1.83947      8.14869        -0.003733      0.002658     -0.006698
     -1.87276     -0.24977      8.20219         0.000338     -0.005470     -0.002818
     -1.86845     -0.30548     11.36342         0.003544     -0.003443      0.001004
     -0.66457      5.03175      6.38689        -0.004637      0.004351      0.000898
     -0.60704      1.96284      6.47326         0.002324     -0.002669      0.000025
     -0.56849      1.96901      3.34299         0.001774     -0.000311     -0.004896
      0.73164     -1.93568      8.22437         0.003289      0.002965     -0.002223
      0.75689     -1.94163     11.43901         0.005163      0.003970      0.005494
      0.88239     -4.99725      8.30468        -0.001604      0.002023      0.000111
      2.09031      0.23533      3.39733        -0.000414     -0.003581      0.001021
      4.92814      1.87832      6.46580        -0.004236     -0.005233      0.004657
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26580708 eV

  ML energy  without entropy=     -319.26580708  ML energy(sigma->0) =     -319.26580708

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.11569498
    alpha smaller than MINROT, no rotation 


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      524  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.50889   -14.17054   -13.40997     0.99410    -1.01133    -0.27858
  in kB     -28.89197   -28.21821   -26.70366     1.97958    -2.01389    -0.55474
  external pressure =      -27.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.53 kB
  Total+kin. 34392.993  371859.290  446313.296  -44942.501  382386.025  -57654.138
  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)
 -----------------------------------------------------------------------------------
      2.12399      0.22874      6.50609         0.007742     -0.004225     -0.002574
      0.32706     -4.15711      4.76904        -0.077877     -0.075494     -0.003233
      1.21835     -2.36467      4.80276        -0.009364      0.005007     -0.001717
      0.26205     -1.98688      5.16813         0.002698      0.001802     -0.003212
      1.42561     -2.43675      3.73674         0.000536     -0.005335      0.003001
      1.96238     -2.68205      5.52933        -0.001101      0.000967      0.006778
     -5.02512     -1.76467      9.71820         0.001979     -0.000347     -0.016149
     -4.20579     -3.37829      7.78772        -0.002126     -0.000946      0.006718
     -3.33734     -0.86483      7.87187        -0.020606     -0.015292      0.000976
     -1.75787      0.13237      9.79241         0.001197      0.003823     -0.004044
     -1.74490      1.34398      2.42726         0.007305      0.001223      0.002096
     -1.71685      1.12227      7.34639        -0.002166      0.004543      0.000352
     -1.04408      1.89888      4.89595         0.000448     -0.001783     -0.003019
     -0.78817      3.52189      6.96842         0.000530     -0.017876      0.009313
     -0.73941     -1.33877      7.78722         0.000062      0.000427     -0.003808
     -0.52722     -1.04452     11.89957         0.014445     -0.008642      0.002038
     -4.46759      1.93406      9.64688         0.079020      0.078626      0.006201
      0.72669     -3.49348      7.69231        -0.004199     -0.013302     -0.006874
      0.84502      5.57086      6.66039         0.005642      0.004283      0.001440
      0.77279      1.10241      3.07691        -0.004160      0.004499     -0.001998
      0.88256     -1.86655      9.83253        -0.001292     -0.000826      0.007768
      0.87917      1.42721      6.69162        -0.008248      0.008220      0.002065
      1.47841     -4.92033      9.80455         0.002860     -0.003564      0.016311
      1.92755     -1.14809      7.53084        -0.011732     -0.007346      0.007558
      1.94881     -0.51416      4.85100         0.002006      0.004296     -0.012944
     -2.09015      1.05656     12.22592         0.003262      0.001060     -0.001019
     -5.85375     -1.32668      7.24185         0.000377     -0.001166      0.000461
     -1.75112      5.95641      7.16828        -0.001049     -0.000697      0.002405
      3.38524      1.20143      3.38193        -0.000898      0.002154     -0.001594
      3.69439      0.89764      6.61232         0.015140      0.011275     -0.003773
      4.54382      3.39179      6.99110         0.000921      0.002210     -0.006029
     -4.60370     -1.83957      8.14850         0.006477      0.004615      0.003199
     -1.87277     -0.24950      8.20200         0.003858     -0.009965      0.002965
     -1.86834     -0.30535     11.36326        -0.003641     -0.007878     -0.002211
     -0.66441      5.03148      6.38689         0.001739      0.009569     -0.014446
     -0.60706      1.96255      6.47317         0.006092      0.003870     -0.001519
     -0.56838      1.96866      3.34292         0.001841      0.008139     -0.008788
      0.73132     -1.93587      8.22403         0.011234      0.014200      0.003596
      0.75675     -1.94166     11.43903        -0.001625     -0.001692     -0.001094
      0.88245     -4.99735      8.30438        -0.005555      0.011527     -0.002922
      2.09050      0.23505      3.39618        -0.003795     -0.008696      0.017415
      4.92841      1.87814      6.46560        -0.017981     -0.001262      0.000310
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26513546 eV

  ML energy  without entropy=     -319.26513546  ML energy(sigma->0) =     -319.26513546

      MLFF:  cpu time      0.0117: real time      0.0120
     LOOP+:  cpu time      0.0117: real time      0.0120

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.11164529


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      525  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.47850   -14.14260   -13.38951     1.05075    -1.02732    -0.30170
  in kB     -28.83146   -28.16256   -26.66291     2.09239    -2.04573    -0.60078
  external pressure =      -27.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.58 kB
  Total+kin. 34393.054  371859.345  446313.337  -44942.388  382385.993  -57654.184
  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)
 -----------------------------------------------------------------------------------
      2.12395      0.22882      6.50593         0.004345     -0.003452     -0.001718
      0.32742     -4.15799      4.76775        -0.034667     -0.032006     -0.000944
      1.21868     -2.36520      4.80227        -0.004235      0.000677      0.000430
      0.26288     -1.98795      5.16921        -0.000056      0.003291     -0.002451
      1.42462     -2.43655      3.73599         0.001209     -0.003954      0.002210
      1.96378     -2.68309      5.52767        -0.003679      0.002820      0.004491
     -5.02498     -1.76465      9.71811         0.000685     -0.000562     -0.006218
     -4.20627     -3.37814      7.78767         0.000025      0.000112      0.004363
     -3.33747     -0.86522      7.87178        -0.005739     -0.006134      0.001375
     -1.75818      0.13245      9.79251         0.000774      0.002348     -0.002906
     -1.74506      1.34395      2.42759         0.002814      0.002776     -0.000043
     -1.71683      1.12222      7.34658        -0.001336      0.001193      0.000760
     -1.04434      1.89943      4.89613         0.000662     -0.001316     -0.005293
     -0.78836      3.52186      6.96901         0.001473     -0.001036      0.003807
     -0.73936     -1.33897      7.78758        -0.000731      0.000767     -0.002410
     -0.52712     -1.04469     11.89946         0.006916     -0.005243      0.000467
     -4.46761      1.93435      9.64582         0.035549      0.035261      0.004746
      0.72669     -3.49363      7.69242        -0.003103     -0.002503     -0.004023
      0.84494      5.57105      6.66072         0.000236     -0.000591      0.000122
      0.77271      1.10284      3.07732        -0.002216      0.003192     -0.000835
      0.88315     -1.86642      9.83265        -0.000884     -0.000869      0.006866
      0.87907      1.42751      6.69145        -0.001469      0.003032      0.001405
      1.47857     -4.92060      9.80501         0.001387     -0.001815      0.003279
      1.92721     -1.14803      7.53072        -0.003747     -0.000894      0.002191
      1.94878     -0.51431      4.85070         0.001046     -0.000047      0.004577
     -2.09000      1.05645     12.22621         0.000861      0.002332      0.000956
     -5.85388     -1.32621      7.24220        -0.000885     -0.004696     -0.000455
     -1.75138      5.95674      7.16813         0.002265     -0.000340      0.002775
      3.38520      1.20150      3.38209        -0.000996      0.001586     -0.000208
      3.69424      0.89806      6.61223         0.005729      0.004569     -0.002259
      4.54401      3.39193      6.99098        -0.001262      0.003410     -0.002920
     -4.60371     -1.83946      8.14864        -0.002639      0.003112     -0.006018
     -1.87278     -0.24974      8.20217         0.000459     -0.005676     -0.002166
     -1.86844     -0.30544     11.36338         0.002835     -0.003295      0.000370
     -0.66448      5.03166      6.38679        -0.003251      0.003771     -0.001541
     -0.60713      1.96283      6.47327         0.001348     -0.001506      0.000320
     -0.56859      1.96902      3.34300         0.000241      0.001272     -0.005017
      0.73155     -1.93577      8.22433         0.003241      0.003076     -0.001802
      0.75686     -1.94163     11.43900         0.004254      0.003483      0.004711
      0.88243     -4.99724      8.30465        -0.001168      0.003430     -0.000286
      2.09031      0.23519      3.39665        -0.001036     -0.005105     -0.004615
      4.92819      1.87833      6.46576        -0.005253     -0.004470      0.003905
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26518441 eV

  ML energy  without entropy=     -319.26518441  ML energy(sigma->0) =     -319.26518441

      MLFF:  cpu time      0.0118: real time      0.0121
     LOOP+:  cpu time      0.0118: real time      0.0121

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.05029544


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      526  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.50640   -14.17019   -13.40704     1.01691    -1.04484    -0.30684
  in kB     -28.88700   -28.21750   -26.69782     2.02500    -2.08063    -0.61103
  external pressure =      -27.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.53 kB
  Total+kin. 34392.998  371859.290  446313.302  -44942.455  382385.958  -57654.194
  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)
 -----------------------------------------------------------------------------------
      2.12395      0.22879      6.50530         0.004358     -0.004088     -0.009765
      0.32811     -4.15488      4.76826        -0.022326      0.012087      0.004819
      1.21548     -2.37317      4.80196        -0.047363     -0.098299     -0.000161
      0.26286     -1.98798      5.16913        -0.000631      0.004996     -0.002438
      1.42461     -2.43672      3.73570         0.000067     -0.007182     -0.000060
      1.96362     -2.68356      5.52769        -0.006156     -0.001531      0.004970
     -5.02497     -1.76460      9.71814         0.000880      0.000198     -0.005923
     -4.20629     -3.37810      7.78766        -0.000117      0.000508      0.004142
     -3.33753     -0.86509      7.87185        -0.006322     -0.004813      0.002131
     -1.75825      0.13257      9.79252         0.000236      0.003439     -0.002847
     -1.74504      1.34400      2.42760         0.003064      0.003317      0.000019
     -1.71695      1.12234      7.34668        -0.002667      0.002459      0.001918
     -1.04435      1.89942      4.89613         0.000526     -0.001417     -0.005347
     -0.78845      3.52185      6.96902         0.000484     -0.001125      0.003841
     -0.73938     -1.33900      7.78758        -0.000982      0.000206     -0.002721
     -0.52710     -1.04468     11.89946         0.007170     -0.005141      0.000476
     -4.46565      1.93602      9.64593         0.058923      0.052582      0.004045
      0.72675     -3.49359      7.69220        -0.002474     -0.002073     -0.006255
      0.84496      5.57103      6.66071         0.000429     -0.000796     -0.000129
      0.77270      1.10300      3.07689        -0.002098      0.004844     -0.005782
      0.88314     -1.86643      9.83266        -0.001042     -0.000988      0.006908
      0.87905      1.42764      6.69180        -0.001796      0.004495      0.005511
      1.47860     -4.92055      9.80500         0.001747     -0.001240      0.003022
      1.92721     -1.14803      7.53068        -0.003688     -0.001371      0.001222
      1.94943     -0.51185      4.85091         0.009695      0.029299      0.006790
     -2.08998      1.05654     12.22608         0.001266      0.003304     -0.000513
     -5.85387     -1.32618      7.24221        -0.000773     -0.004309     -0.000279
     -1.75146      5.95668      7.16835         0.001564     -0.000733      0.004837
      3.38534      1.20181      3.38140         0.000458      0.005504     -0.009093
      3.69433      0.89812      6.61257         0.006828      0.005287      0.001824
      4.54405      3.39196      6.99099        -0.000819      0.003789     -0.002831
     -4.60371     -1.83948      8.14867        -0.002699      0.002840     -0.005703
     -1.87276     -0.24974      8.20217         0.000801     -0.005794     -0.002240
     -1.86844     -0.30547     11.36341         0.002901     -0.003745      0.000723
     -0.66456      5.03174      6.38690        -0.004181      0.004656     -0.000282
     -0.60702      1.96280      6.47325         0.002497     -0.001765      0.000194
     -0.56847      1.96897      3.34298         0.001719      0.000531     -0.005230
      0.73162     -1.93568      8.22434         0.004003      0.004037     -0.001762
      0.75688     -1.94163     11.43901         0.004468      0.003414      0.004847
      0.88239     -4.99726      8.30465        -0.001692      0.003193     -0.000298
      2.09033      0.23533      3.39729        -0.000622     -0.003615      0.003211
      4.92816      1.87830      6.46579        -0.005634     -0.004960      0.004206
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26582912 eV

  ML energy  without entropy=     -319.26582912  ML energy(sigma->0) =     -319.26582912

      MLFF:  cpu time      0.0099: real time      0.0167
     LOOP+:  cpu time      0.0099: real time      0.0167

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10911401
    curvature along the dimer direction:  -12.5893
    trial alpha (deg):    2.2515


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      527  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.52935   -14.19135   -13.40949     0.99183    -1.04552    -0.30798
  in kB     -28.93270   -28.25963   -26.70271     1.97506    -2.08198    -0.61328
  external pressure =      -27.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283824.79 kB
  total pressure  = 283796.82 kB
  Total+kin. 31485.277  379505.284  440399.904  -36035.184  384734.136  -47716.009
  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)
 -----------------------------------------------------------------------------------
      2.12395      0.22878      6.50529         0.004304     -0.004231     -0.010110
      0.32825     -4.15468      4.76823        -0.053640     -0.018285      0.004793
      1.21537     -2.37311      4.80209        -0.042924     -0.100523     -0.006234
      0.26285     -1.98790      5.16917        -0.003687      0.005990     -0.001047
      1.42457     -2.43676      3.73575        -0.000731     -0.006361      0.002822
      1.96360     -2.68350      5.52770        -0.006365     -0.001542      0.005740
     -5.02497     -1.76459      9.71814         0.000896      0.000033     -0.005986
     -4.20629     -3.37810      7.78766        -0.000149      0.000402      0.004172
     -3.33752     -0.86510      7.87185        -0.006157     -0.004692      0.002114
     -1.75824      0.13255      9.79252         0.000321      0.003513     -0.002891
     -1.74504      1.34399      2.42760         0.003111      0.003304      0.000046
     -1.71694      1.12233      7.34668        -0.002735      0.002613      0.002021
     -1.04435      1.89942      4.89613         0.000467     -0.001375     -0.005234
     -0.78845      3.52185      6.96902         0.000283     -0.001285      0.004118
     -0.73938     -1.33901      7.78756        -0.001052      0.000270     -0.002738
     -0.52710     -1.04468     11.89946         0.007166     -0.005112      0.000495
     -4.46570      1.93587      9.64585         0.089793      0.082842      0.004750
      0.72675     -3.49359      7.69222        -0.002425     -0.002088     -0.006515
      0.84496      5.57103      6.66070         0.000544     -0.000790     -0.000104
      0.77271      1.10299      3.07691        -0.002538      0.005101     -0.005755
      0.88314     -1.86643      9.83266        -0.001048     -0.000937      0.006884
      0.87905      1.42764      6.69179        -0.001914      0.004549      0.005540
      1.47860     -4.92055      9.80500         0.001768     -0.001280      0.002974
      1.92721     -1.14805      7.53066        -0.003757     -0.001336      0.001402
      1.94945     -0.51191      4.85089         0.009826      0.030405      0.007104
     -2.08998      1.05653     12.22608         0.001286      0.003403     -0.000581
     -5.85387     -1.32618      7.24221        -0.000797     -0.004369     -0.000319
     -1.75144      5.95670      7.16833         0.001408     -0.000918      0.005003
      3.38533      1.20181      3.38139         0.000977      0.005712     -0.008968
      3.69433      0.89812      6.61256         0.006807      0.005255      0.001845
      4.54405      3.39196      6.99098        -0.000801      0.003773     -0.002853
     -4.60371     -1.83948      8.14867        -0.002725      0.002823     -0.005680
     -1.87276     -0.24975      8.20217         0.000714     -0.005945     -0.002253
     -1.86844     -0.30547     11.36341         0.002828     -0.003949      0.000721
     -0.66456      5.03173      6.38690        -0.004090      0.004994     -0.000524
     -0.60703      1.96281      6.47325         0.002845     -0.002073     -0.000179
     -0.56847      1.96897      3.34298         0.001955      0.000446     -0.005314
      0.73162     -1.93569      8.22434         0.004170      0.004190     -0.001626
      0.75688     -1.94163     11.43901         0.004514      0.003399      0.004853
      0.88239     -4.99726      8.30465        -0.002093      0.002917     -0.000179
      2.09033      0.23532      3.39728        -0.000716     -0.003967      0.003436
      4.92816      1.87830      6.46578        -0.005638     -0.004876      0.004258
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26580547 eV

  ML energy  without entropy=     -319.26580547  ML energy(sigma->0) =     -319.26580547

      MLFF:  cpu time      0.0119: real time      0.0132
     LOOP+:  cpu time      0.0119: real time      0.0132

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.12226248
    alpha smaller than MINROT, no rotation 


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      528  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.29119   -14.00476   -13.43350     1.19031    -1.00229    -0.29121
  in kB     -28.45845   -27.88807   -26.75052     2.37029    -1.99589    -0.57989
  external pressure =      -27.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.77 kB
  Total+kin. 34393.427  371859.620  446313.250  -44942.110  382386.043  -57654.163
  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)
 -----------------------------------------------------------------------------------
      2.12411      0.22864      6.50605         0.005451      0.001507     -0.000080
      0.32606     -4.15806      4.76901         0.149237      0.146224      0.002018
      1.21826     -2.36458      4.80277        -0.002555      0.007099     -0.000573
      0.26205     -1.98679      5.16806        -0.000582      0.002707     -0.002490
      1.42564     -2.43686      3.73681        -0.000037     -0.006037      0.003144
      1.96228     -2.68196      5.52945        -0.003188      0.000098      0.004752
     -5.02510     -1.76469      9.71802         0.000966      0.001294     -0.008746
     -4.20579     -3.37829      7.78784        -0.002028      0.002316      0.004417
     -3.33751     -0.86501      7.87191        -0.010462     -0.007974     -0.000172
     -1.75784      0.13243      9.79233         0.000103      0.001670     -0.000783
     -1.74482      1.34406      2.42726         0.002001     -0.000663     -0.001215
     -1.71689      1.12230      7.34641        -0.002965      0.000632      0.001277
     -1.04407      1.89884      4.89580         0.001150     -0.001721      0.003089
     -0.78813      3.52186      6.96853         0.000625     -0.012637      0.005886
     -0.73943     -1.33874      7.78715         0.003894     -0.002522     -0.003894
     -0.52702     -1.04467     11.89959         0.004513     -0.001533      0.003263
     -4.46659      1.93506      9.64701        -0.147588     -0.143419      0.000167
      0.72660     -3.49355      7.69220        -0.004276     -0.005881     -0.005165
      0.84503      5.57084      6.66039         0.004723      0.004659      0.000951
      0.77272      1.10250      3.07689         0.003705     -0.001694     -0.002462
      0.88254     -1.86658      9.83273        -0.001004     -0.000097     -0.004869
      0.87913      1.42729      6.69166        -0.000009      0.002278      0.001962
      1.47845     -4.92039      9.80465         0.000871     -0.003471      0.013567
      1.92744     -1.14811      7.53091        -0.004507     -0.002001      0.003464
      1.94883     -0.51418      4.85113         0.001310      0.002320     -0.018610
     -2.09012      1.05662     12.22595         0.004053     -0.003528     -0.003547
     -5.85377     -1.32681      7.24183         0.003120      0.004257      0.001010
     -1.75105      5.95641      7.16835        -0.002813     -0.002452     -0.001229
      3.38521      1.20148      3.38193        -0.004075     -0.000855     -0.001798
      3.69456      0.89777      6.61225        -0.000299     -0.000366     -0.001429
      4.54378      3.39189      6.99102         0.001550     -0.003243     -0.004870
     -4.60378     -1.83948      8.14833         0.007174     -0.004296      0.007839
     -1.87276     -0.24966      8.20194        -0.000704     -0.004026      0.002534
     -1.86826     -0.30544     11.36327        -0.001979     -0.003885     -0.001750
     -0.66450      5.03159      6.38685         0.005669      0.000439     -0.017542
     -0.60702      1.96250      6.47318         0.000634      0.006560     -0.005478
     -0.56838      1.96870      3.34278         0.001695      0.009753     -0.003832
      0.73142     -1.93579      8.22398         0.003179      0.005528      0.013622
      0.75687     -1.94156     11.43917        -0.004606     -0.009649     -0.005929
      0.88242     -4.99725      8.30438        -0.003224      0.007799      0.001502
      2.09047      0.23490      3.39605        -0.005025      0.001789      0.024911
      4.92826      1.87801      6.46572        -0.003697      0.013021     -0.002913
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26502562 eV

  ML energy  without entropy=     -319.26502562  ML energy(sigma->0) =     -319.26502562

      MLFF:  cpu time      0.0156: real time      0.0158
     LOOP+:  cpu time      0.0156: real time      0.0158

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.20894303


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      529  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.43047   -14.10737   -13.40075     1.08644    -1.02091    -0.29902
  in kB     -28.73581   -28.09240   -26.68530     2.16346    -2.03296    -0.59544
  external pressure =      -27.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.63 kB
  Total+kin. 34393.150  371859.415  446313.315  -44942.317  382386.006  -57654.179
  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)
 -----------------------------------------------------------------------------------
      2.12400      0.22877      6.50596         0.004629     -0.002181     -0.001299
      0.32707     -4.15800      4.76807         0.012337      0.013488     -0.000197
      1.21857     -2.36504      4.80240        -0.003806      0.002320      0.000172
      0.26267     -1.98765      5.16891        -0.000204      0.003143     -0.002456
      1.42488     -2.43663      3.73620         0.000893     -0.004488      0.002437
      1.96340     -2.68280      5.52813        -0.003542      0.002120      0.004568
     -5.02501     -1.76466      9.71809         0.000757     -0.000086     -0.006867
     -4.20615     -3.37818      7.78771        -0.000502      0.000677      0.004377
     -3.33748     -0.86517      7.87181        -0.006951     -0.006605      0.000978
     -1.75809      0.13244      9.79246         0.000600      0.002175     -0.002362
     -1.74500      1.34398      2.42751         0.002605      0.001894     -0.000344
     -1.71685      1.12224      7.34653        -0.001754      0.001049      0.000892
     -1.04427      1.89928      4.89605         0.000788     -0.001420     -0.003143
     -0.78830      3.52186      6.96889         0.001257     -0.004010      0.004339
     -0.73938     -1.33892      7.78747         0.000455     -0.000076     -0.002790
     -0.52709     -1.04468     11.89950         0.006300     -0.004292      0.001185
     -4.46735      1.93453      9.64612        -0.011260     -0.010344      0.003580
      0.72667     -3.49361      7.69236        -0.003404     -0.003370     -0.004315
      0.84497      5.57099      6.66064         0.001388      0.000756      0.000334
      0.77271      1.10276      3.07721        -0.000697      0.001939     -0.001252
      0.88300     -1.86646      9.83267        -0.000915     -0.000671      0.003853
      0.87909      1.42746      6.69150        -0.001094      0.002838      0.001548
      1.47854     -4.92054      9.80492         0.001255     -0.002240      0.005918
      1.92727     -1.14805      7.53077        -0.003942     -0.001177      0.002517
      1.94879     -0.51428      4.85081         0.001115      0.000567     -0.001376
     -2.09003      1.05649     12.22614         0.001680      0.000829     -0.000198
     -5.85385     -1.32637      7.24210         0.000141     -0.002400     -0.000079
     -1.75129      5.95666      7.16819         0.000963     -0.000879      0.001749
      3.38520      1.20150      3.38204        -0.001786      0.000960     -0.000615
      3.69432      0.89799      6.61224         0.004184      0.003304     -0.002046
      4.54395      3.39192      6.99099        -0.000541      0.001702     -0.003421
     -4.60373     -1.83947      8.14856        -0.000124      0.001211     -0.002464
     -1.87278     -0.24972      8.20211         0.000161     -0.005254     -0.000961
     -1.86839     -0.30544     11.36335         0.001601     -0.003448     -0.000173
     -0.66449      5.03164      6.38681        -0.000964      0.002915     -0.005645
     -0.60710      1.96275      6.47325         0.001164      0.000563     -0.001168
     -0.56853      1.96894      3.34294         0.000613      0.003448     -0.004713
      0.73152     -1.93577      8.22424         0.003226      0.003705      0.002156
      0.75686     -1.94161     11.43904         0.001983      0.000114      0.001982
      0.88243     -4.99725      8.30458        -0.001695      0.004551      0.000174
      2.09035      0.23511      3.39650        -0.002060     -0.003346      0.002963
      4.92821      1.87825      6.46575        -0.004855      0.000017      0.002157
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26520591 eV

  ML energy  without entropy=     -319.26520591  ML energy(sigma->0) =     -319.26520591

      MLFF:  cpu time      0.0159: real time      0.0207
     LOOP+:  cpu time      0.0159: real time      0.0207

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.01828080


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      530  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.45848   -14.13483   -13.41833     1.05263    -1.03836    -0.30413
  in kB     -28.79159   -28.14710   -26.72031     2.09614    -2.06772    -0.60563
  external pressure =      -27.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.58 kB
  Total+kin. 34393.094  371859.361  446313.280  -44942.384  382385.971  -57654.189
  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)
 -----------------------------------------------------------------------------------
      2.12399      0.22874      6.50533         0.004641     -0.002813     -0.009337
      0.32776     -4.15490      4.76858         0.024591      0.057604      0.005575
      1.21537     -2.37301      4.80209        -0.046956     -0.096610     -0.000371
      0.26265     -1.98769      5.16883        -0.000759      0.004839     -0.002452
      1.42487     -2.43680      3.73591        -0.000249     -0.007726      0.000146
      1.96323     -2.68327      5.52814        -0.006016     -0.002220      0.005045
     -5.02500     -1.76460      9.71812         0.000952      0.000674     -0.006572
     -4.20617     -3.37814      7.78771        -0.000643      0.001073      0.004156
     -3.33754     -0.86503      7.87189        -0.007535     -0.005284      0.001735
     -1.75817      0.13257      9.79247         0.000062      0.003266     -0.002302
     -1.74498      1.34402      2.42752         0.002856      0.002435     -0.000282
     -1.71696      1.12236      7.34664        -0.003085      0.002315      0.002051
     -1.04428      1.89927      4.89604         0.000652     -0.001521     -0.003198
     -0.78840      3.52185      6.96890         0.000270     -0.004097      0.004370
     -0.73940     -1.33894      7.78747         0.000203     -0.000637     -0.003100
     -0.52708     -1.04467     11.89949         0.006553     -0.004189      0.001193
     -4.46538      1.93620      9.64624         0.012191      0.006912      0.002860
      0.72673     -3.49357      7.69215        -0.002776     -0.002941     -0.006550
      0.84498      5.57098      6.66062         0.001581      0.000551      0.000083
      0.77271      1.10292      3.07678        -0.000580      0.003591     -0.006199
      0.88298     -1.86647      9.83268        -0.001074     -0.000791      0.003894
      0.87906      1.42759      6.69186        -0.001423      0.004304      0.005655
      1.47857     -4.92050      9.80490         0.001615     -0.001665      0.005660
      1.92727     -1.14805      7.53073        -0.003882     -0.001655      0.001548
      1.94944     -0.51182      4.85102         0.009773      0.029926      0.000782
     -2.09001      1.05658     12.22601         0.002084      0.001803     -0.001668
     -5.85384     -1.32634      7.24212         0.000253     -0.002013      0.000097
     -1.75137      5.95660      7.16841         0.000262     -0.001260      0.003816
      3.38534      1.20180      3.38136        -0.000332      0.004879     -0.009502
      3.69441      0.89805      6.61257         0.005285      0.004022      0.002039
      4.54399      3.39195      6.99100        -0.000098      0.002082     -0.003332
     -4.60373     -1.83948      8.14859        -0.000184      0.000941     -0.002148
     -1.87276     -0.24972      8.20211         0.000504     -0.005372     -0.001036
     -1.86840     -0.30547     11.36338         0.001668     -0.003899      0.000181
     -0.66457      5.03172      6.38692        -0.001896      0.003800     -0.004382
     -0.60700      1.96272      6.47323         0.002314      0.000303     -0.001292
     -0.56842      1.96889      3.34292         0.002091      0.002706     -0.004925
      0.73159     -1.93569      8.22425         0.003989      0.004668      0.002197
      0.75688     -1.94162     11.43905         0.002197      0.000046      0.002118
      0.88238     -4.99726      8.30458        -0.002217      0.004313      0.000162
      2.09037      0.23526      3.39713        -0.001648     -0.001885      0.010825
      4.92818      1.87822      6.46578        -0.005235     -0.000473      0.002458
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26584639 eV

  ML energy  without entropy=     -319.26584639  ML energy(sigma->0) =     -319.26584639

      MLFF:  cpu time      0.0171: real time      0.0173
     LOOP+:  cpu time      0.0171: real time      0.0173

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10741767
    curvature along the dimer direction:  -12.5874
    trial alpha (deg):    2.2574


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      531  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.48130   -14.15587   -13.42074     1.02762    -1.03912    -0.30529
  in kB     -28.83703   -28.18899   -26.72511     2.04633    -2.06923    -0.60792
  external pressure =      -27.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283855.56 kB
  total pressure  = 283827.65 kB
  Total+kin. 31599.175  379649.857  440233.911  -35937.589  384692.917  -47553.121
  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)
 -----------------------------------------------------------------------------------
      2.12399      0.22873      6.50532         0.004588     -0.002957     -0.009697
      0.32790     -4.15470      4.76856        -0.006635      0.027299      0.005558
      1.21526     -2.37295      4.80222        -0.042420     -0.098891     -0.006606
      0.26264     -1.98760      5.16887        -0.003894      0.005878     -0.001024
      1.42483     -2.43684      3.73596        -0.001070     -0.006894      0.003122
      1.96322     -2.68321      5.52816        -0.006224     -0.002230      0.005830
     -5.02500     -1.76460      9.71811         0.000968      0.000509     -0.006631
     -4.20616     -3.37814      7.78770        -0.000676      0.000970      0.004186
     -3.33753     -0.86505      7.87188        -0.007368     -0.005161      0.001717
     -1.75815      0.13255      9.79247         0.000146      0.003339     -0.002347
     -1.74498      1.34402      2.42752         0.002899      0.002421     -0.000257
     -1.71696      1.12235      7.34663        -0.003152      0.002470      0.002154
     -1.04428      1.89927      4.89604         0.000592     -0.001479     -0.003078
     -0.78839      3.52185      6.96889         0.000068     -0.004264      0.004649
     -0.73940     -1.33895      7.78745         0.000137     -0.000574     -0.003119
     -0.52707     -1.04467     11.89949         0.006552     -0.004162      0.001213
     -4.46544      1.93605      9.64615         0.042979      0.037104      0.003559
      0.72672     -3.49357      7.69217        -0.002726     -0.002950     -0.006807
      0.84498      5.57098      6.66062         0.001696      0.000554      0.000109
      0.77271      1.10290      3.07680        -0.001011      0.003840     -0.006165
      0.88298     -1.86647      9.83268        -0.001079     -0.000738      0.003869
      0.87906      1.42758      6.69184        -0.001531      0.004350      0.005683
      1.47857     -4.92050      9.80490         0.001636     -0.001704      0.005619
      1.92727     -1.14807      7.53071        -0.003947     -0.001614      0.001721
      1.94946     -0.51188      4.85100         0.009895      0.030992      0.001231
     -2.09001      1.05658     12.22602         0.002108      0.001897     -0.001739
     -5.85384     -1.32634      7.24212         0.000229     -0.002072      0.000056
     -1.75136      5.95661      7.16838         0.000114     -0.001467      0.003967
      3.38533      1.20180      3.38135         0.000177      0.005078     -0.009372
      3.69441      0.89805      6.61257         0.005253      0.003984      0.002059
      4.54399      3.39195      6.99099        -0.000080      0.002062     -0.003354
     -4.60373     -1.83949      8.14859        -0.000209      0.000919     -0.002126
     -1.87275     -0.24972      8.20211         0.000415     -0.005521     -0.001044
     -1.86839     -0.30547     11.36338         0.001592     -0.004099      0.000178
     -0.66457      5.03171      6.38691        -0.001810      0.004151     -0.004626
     -0.60700      1.96272      6.47323         0.002653      0.000002     -0.001669
     -0.56842      1.96888      3.34293         0.002340      0.002617     -0.005013
      0.73158     -1.93569      8.22425         0.004148      0.004811      0.002336
      0.75688     -1.94162     11.43905         0.002244      0.000032      0.002125
      0.88239     -4.99726      8.30458        -0.002630      0.004033      0.000279
      2.09037      0.23524      3.39713        -0.001734     -0.002151      0.010947
      4.92818      1.87821      6.46577        -0.005232     -0.000383      0.002507
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26584783 eV

  ML energy  without entropy=     -319.26584783  ML energy(sigma->0) =     -319.26584783

      MLFF:  cpu time      0.0142: real time      0.0229
     LOOP+:  cpu time      0.0142: real time      0.0229

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10780804
    alpha smaller than MINROT, no rotation 


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      532  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.26695   -13.99420   -13.44710     1.20586    -0.99863    -0.29915
  in kB     -28.41018   -27.86705   -26.77760     2.40127    -1.98861    -0.59570
  external pressure =      -27.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.78 kB
  Total+kin. 34393.475  371859.641  446313.222  -44942.079  382386.050  -57654.179
  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)
 -----------------------------------------------------------------------------------
      2.12421      0.22857      6.50606         0.004179      0.004196      0.000731
      0.32587     -4.15791      4.76932         0.159746      0.156513      0.002140
      1.21812     -2.36436      4.80290         0.000306      0.006425     -0.000143
      0.26184     -1.98645      5.16774        -0.002184      0.003144     -0.002057
      1.42591     -2.43700      3.73704        -0.000175     -0.006011      0.002964
      1.96186     -2.68165      5.52996        -0.003973      0.000112      0.003892
     -5.02512     -1.76470      9.71791         0.000458      0.001848     -0.005693
     -4.20567     -3.37831      7.78794        -0.002088      0.003784      0.003359
     -3.33761     -0.86504      7.87196        -0.005615     -0.004910     -0.000973
     -1.75775      0.13246      9.79225        -0.000027      0.000469      0.000888
     -1.74472      1.34411      2.42717        -0.000395     -0.001543     -0.002757
     -1.71693      1.12234      7.34638        -0.003367     -0.001011      0.001652
     -1.04399      1.89868      4.89568         0.001468     -0.001611      0.006050
     -0.78806      3.52181      6.96847         0.000258     -0.010679      0.004887
     -0.73945     -1.33869      7.78700         0.005927     -0.004224     -0.004102
     -0.52691     -1.04472     11.89963         0.000064      0.001833      0.003911
     -4.46648      1.93510      9.64736        -0.158267     -0.153901     -0.000114
      0.72653     -3.49358      7.69209        -0.004286     -0.002166     -0.004767
      0.84507      5.57080      6.66031         0.004554      0.005094      0.000747
      0.77272      1.10244      3.07677         0.006658     -0.004059     -0.002752
      0.88237     -1.86662      9.83280        -0.000860      0.000205     -0.010511
      0.87913      1.42728      6.69173         0.003391     -0.000184      0.001969
      1.47844     -4.92036      9.80463        -0.000064     -0.003552      0.012588
      1.92744     -1.14815      7.53099        -0.001672      0.000020      0.001830
      1.94886     -0.51415      4.85122         0.001296      0.002500     -0.022369
     -2.09013      1.05668     12.22588         0.004530     -0.005596     -0.004580
     -5.85375     -1.32700      7.24174         0.004315      0.007126      0.001161
     -1.75096      5.95631      7.16843        -0.004004     -0.003586     -0.002988
      3.38519      1.20148      3.38188        -0.005002     -0.001911     -0.001881
      3.69469      0.89774      6.61223        -0.006461     -0.005012     -0.000390
      4.54372      3.39190      6.99099         0.001990     -0.006008     -0.004499
     -4.60380     -1.83947      8.14821         0.007964     -0.008446      0.010906
     -1.87275     -0.24971      8.20187        -0.003212     -0.001444      0.002695
     -1.86819     -0.30549     11.36325        -0.001658     -0.002230     -0.001812
     -0.66452      5.03160      6.38679         0.008191     -0.003693     -0.019940
     -0.60698      1.96243      6.47315        -0.001237      0.007728     -0.007642
     -0.56832      1.96866      3.34266         0.002054      0.010643     -0.001461
      0.73142     -1.93574      8.22391        -0.000248      0.002094      0.018720
      0.75690     -1.94155     11.43923        -0.006345     -0.013815     -0.008975
      0.88239     -4.99719      8.30431        -0.002573      0.005573      0.003685
      2.09048      0.23478      3.39593        -0.005614      0.006553      0.030212
      4.92822      1.87793      6.46573         0.001978      0.019730     -0.004581
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26500160 eV

  ML energy  without entropy=     -319.26500160  ML energy(sigma->0) =     -319.26500160

      MLFF:  cpu time      0.0148: real time      0.0169
     LOOP+:  cpu time      0.0148: real time      0.0169

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.22365051


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      533  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.42331   -14.10243   -13.40278     1.09166    -1.01993    -0.29903
  in kB     -28.72154   -28.08256   -26.68933     2.17386    -2.03102    -0.59546
  external pressure =      -27.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.63 kB
  Total+kin. 34393.164  371859.425  446313.311  -44942.307  382386.008  -57654.179
  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)
 -----------------------------------------------------------------------------------
      2.12400      0.22876      6.50596         0.004609     -0.001901     -0.001210
      0.32701     -4.15800      4.76813         0.018776      0.019725     -0.000096
      1.21855     -2.36501      4.80242        -0.003626      0.002500      0.000159
      0.26263     -1.98760      5.16886        -0.000293      0.003143     -0.002438
      1.42493     -2.43665      3.73624         0.000846     -0.004555      0.002457
      1.96333     -2.68275      5.52821        -0.003559      0.002032      0.004540
     -5.02502     -1.76466      9.71808         0.000744     -0.000001     -0.006815
     -4.20612     -3.37818      7.78772        -0.000571      0.000814      0.004332
     -3.33748     -0.86516      7.87182        -0.006893     -0.006531      0.000893
     -1.75808      0.13244      9.79245         0.000572      0.002100     -0.002219
     -1.74499      1.34398      2.42750         0.002474      0.001743     -0.000449
     -1.71685      1.12224      7.34653        -0.001825      0.000958      0.000926
     -1.04426      1.89925      4.89603         0.000817     -0.001428     -0.002740
     -0.78829      3.52186      6.96887         0.001213     -0.004303      0.004363
     -0.73938     -1.33891      7.78745         0.000694     -0.000257     -0.002848
     -0.52708     -1.04468     11.89950         0.006026     -0.004023      0.001304
     -4.46731      1.93455      9.64618        -0.017682     -0.016603      0.003419
      0.72666     -3.49361      7.69235        -0.003443     -0.003317     -0.004335
      0.84497      5.57098      6.66062         0.001527      0.000946      0.000353
      0.77271      1.10274      3.07719        -0.000375      0.001676     -0.001318
      0.88297     -1.86647      9.83268        -0.000913     -0.000633      0.003223
      0.87909      1.42745      6.69151        -0.000897      0.002706      0.001567
      1.47853     -4.92054      9.80491         0.001197     -0.002297      0.006210
      1.92727     -1.14806      7.53078        -0.003842     -0.001124      0.002487
      1.94880     -0.51427      4.85083         0.001123      0.000652     -0.002297
     -2.09004      1.05650     12.22613         0.001805      0.000547     -0.000390
     -5.85385     -1.32639      7.24209         0.000323     -0.001982     -0.000024
     -1.75128      5.95664      7.16820         0.000745     -0.000997      0.001542
      3.38520      1.20150      3.38204        -0.001927      0.000834     -0.000671
      3.69434      0.89798      6.61224         0.003717      0.002940     -0.001973
      4.54394      3.39192      6.99099        -0.000430      0.001363     -0.003468
     -4.60373     -1.83947      8.14855         0.000230      0.000787     -0.001879
     -1.87278     -0.24972      8.20210         0.000014     -0.005087     -0.000801
     -1.86838     -0.30544     11.36335         0.001459     -0.003395     -0.000244
     -0.66449      5.03164      6.38681        -0.000563      0.002625     -0.006271
     -0.60709      1.96273      6.47324         0.001059      0.000877     -0.001452
     -0.56853      1.96893      3.34293         0.000677      0.003763     -0.004570
      0.73151     -1.93577      8.22423         0.003074      0.003635      0.002883
      0.75687     -1.94161     11.43905         0.001619     -0.000496      0.001502
      0.88243     -4.99724      8.30456        -0.001733      0.004596      0.000328
      2.09035      0.23510      3.39647        -0.002215     -0.002913      0.004158
      4.92821      1.87824      6.46575        -0.004556      0.000881      0.001861
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26520633 eV

  ML energy  without entropy=     -319.26520633  ML energy(sigma->0) =     -319.26520633

      MLFF:  cpu time      0.0102: real time      0.0239
     LOOP+:  cpu time      0.0102: real time      0.0239

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.02723264


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      534  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.45133   -14.12988   -13.42036     1.05786    -1.03738    -0.30414
  in kB     -28.77735   -28.13723   -26.72436     2.10654    -2.06576    -0.60564
  external pressure =      -27.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.58 kB
  Total+kin. 34393.108  371859.371  446313.276  -44942.374  382385.973  -57654.189
  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)
 -----------------------------------------------------------------------------------
      2.12400      0.22873      6.50533         0.004621     -0.002534     -0.009246
      0.32771     -4.15489      4.76864         0.031017      0.063843      0.005677
      1.21535     -2.37298      4.80212        -0.046781     -0.096425     -0.000376
      0.26261     -1.98763      5.16878        -0.000844      0.004838     -0.002435
      1.42491     -2.43681      3.73595        -0.000294     -0.007794      0.000162
      1.96316     -2.68321      5.52822        -0.006032     -0.002307      0.005017
     -5.02501     -1.76461      9.71811         0.000939      0.000758     -0.006521
     -4.20615     -3.37814      7.78772        -0.000712      0.001209      0.004112
     -3.33754     -0.86503      7.87189        -0.007476     -0.005210      0.001649
     -1.75815      0.13257      9.79246         0.000034      0.003192     -0.002159
     -1.74497      1.34403      2.42750         0.002724      0.002284     -0.000388
     -1.71696      1.12237      7.34663        -0.003155      0.002225      0.002085
     -1.04426      1.89924      4.89603         0.000682     -0.001529     -0.002795
     -0.78839      3.52184      6.96888         0.000227     -0.004389      0.004394
     -0.73941     -1.33893      7.78745         0.000443     -0.000819     -0.003158
     -0.52707     -1.04467     11.89950         0.006280     -0.003921      0.001313
     -4.46535      1.93623      9.64629         0.005782      0.000646      0.002696
      0.72672     -3.49357      7.69213        -0.002815     -0.002888     -0.006570
      0.84498      5.57097      6.66061         0.001719      0.000741      0.000101
      0.77271      1.10290      3.07676        -0.000257      0.003328     -0.006264
      0.88296     -1.86648      9.83268        -0.001072     -0.000752      0.003264
      0.87907      1.42758      6.69187        -0.001227      0.004172      0.005674
      1.47857     -4.92049      9.80489         0.001557     -0.001722      0.005952
      1.92727     -1.14805      7.53074        -0.003782     -0.001603      0.001517
      1.94944     -0.51181      4.85103         0.009782      0.030014     -0.000147
     -2.09002      1.05659     12.22600         0.002208      0.001521     -0.001860
     -5.85384     -1.32637      7.24210         0.000435     -0.001595      0.000152
     -1.75136      5.95658      7.16842         0.000045     -0.001376      0.003610
      3.38534      1.20180      3.38135        -0.000473      0.004753     -0.009557
      3.69443      0.89803      6.61257         0.004819      0.003658      0.002111
      4.54398      3.39195      6.99100         0.000013      0.001744     -0.003379
     -4.60373     -1.83948      8.14858         0.000170      0.000518     -0.001562
     -1.87275     -0.24972      8.20210         0.000357     -0.005205     -0.000876
     -1.86839     -0.30548     11.36337         0.001526     -0.003846      0.000109
     -0.66457      5.03172      6.38692        -0.001495      0.003511     -0.005008
     -0.60699      1.96270      6.47322         0.002208      0.000617     -0.001576
     -0.56841      1.96887      3.34291         0.002154      0.003021     -0.004782
      0.73158     -1.93569      8.22424         0.003837      0.004598      0.002923
      0.75688     -1.94161     11.43906         0.001833     -0.000565      0.001638
      0.88238     -4.99726      8.30457        -0.002256      0.004357      0.000316
      2.09037      0.23524      3.39711        -0.001804     -0.001457      0.012026
      4.92818      1.87820      6.46577        -0.004936      0.000391      0.002162
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26584611 eV

  ML energy  without entropy=     -319.26584611  ML energy(sigma->0) =     -319.26584611

      MLFF:  cpu time      0.0111: real time      0.0122
     LOOP+:  cpu time      0.0111: real time      0.0122

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10717439
    curvature along the dimer direction:  -12.5872
    trial alpha (deg):    2.2580


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      535  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.47412   -14.15089   -13.42277     1.03286    -1.03815    -0.30529
  in kB     -28.82274   -28.17907   -26.72914     2.05677    -2.06729    -0.60794
  external pressure =      -27.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283860.48 kB
  total pressure  = 283832.57 kB
  Total+kin. 31613.865  379676.130  440207.715  -35918.855  384688.571  -47524.487
  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)
 -----------------------------------------------------------------------------------
      2.12400      0.22872      6.50533         0.004568     -0.002678     -0.009610
      0.32785     -4.15470      4.76861        -0.000186      0.033558      0.005662
      1.21524     -2.37292      4.80225        -0.042227     -0.098715     -0.006641
      0.26260     -1.98755      5.16882        -0.003994      0.005885     -0.001000
      1.42488     -2.43686      3.73600        -0.001120     -0.006960      0.003156
      1.96315     -2.68316      5.52824        -0.006240     -0.002317      0.005804
     -5.02500     -1.76460      9.71811         0.000955      0.000594     -0.006579
     -4.20614     -3.37815      7.78771        -0.000746      0.001106      0.004141
     -3.33754     -0.86504      7.87189        -0.007309     -0.005086      0.001631
     -1.75814      0.13255      9.79246         0.000119      0.003264     -0.002205
     -1.74497      1.34403      2.42750         0.002766      0.002271     -0.000362
     -1.71696      1.12236      7.34663        -0.003223      0.002379      0.002187
     -1.04427      1.89924      4.89603         0.000621     -0.001487     -0.002674
     -0.78838      3.52185      6.96888         0.000024     -0.004556      0.004673
     -0.73940     -1.33894      7.78743         0.000377     -0.000755     -0.003176
     -0.52707     -1.04467     11.89950         0.006279     -0.003894      0.001332
     -4.46540      1.93608      9.64621         0.036546      0.030817      0.003394
      0.72672     -3.49357      7.69215        -0.002765     -0.002896     -0.006827
      0.84498      5.57097      6.66061         0.001835      0.000744      0.000127
      0.77271      1.10289      3.07678        -0.000687      0.003575     -0.006230
      0.88296     -1.86648      9.83268        -0.001077     -0.000700      0.003239
      0.87906      1.42757      6.69185        -0.001334      0.004216      0.005702
      1.47857     -4.92049      9.80489         0.001578     -0.001761      0.005912
      1.92728     -1.14807      7.53072        -0.003847     -0.001561      0.001690
      1.94946     -0.51188      4.85102         0.009904      0.031073      0.000323
     -2.09001      1.05658     12.22601         0.002233      0.001616     -0.001931
     -5.85384     -1.32636      7.24210         0.000411     -0.001654      0.000110
     -1.75135      5.95660      7.16839        -0.000102     -0.001587      0.003758
      3.38533      1.20180      3.38134         0.000034      0.004950     -0.009427
      3.69443      0.89803      6.61257         0.004786      0.003619      0.002132
      4.54398      3.39195      6.99099         0.000031      0.001723     -0.003402
     -4.60373     -1.83949      8.14857         0.000145      0.000495     -0.001540
     -1.87275     -0.24972      8.20210         0.000267     -0.005354     -0.000884
     -1.86838     -0.30548     11.36337         0.001449     -0.004045      0.000106
     -0.66457      5.03171      6.38691        -0.001410      0.003863     -0.005252
     -0.60700      1.96271      6.47323         0.002547      0.000317     -0.001953
     -0.56841      1.96887      3.34291         0.002404      0.002932     -0.004871
      0.73158     -1.93569      8.22423         0.003995      0.004739      0.003062
      0.75688     -1.94161     11.43906         0.001879     -0.000579      0.001645
      0.88238     -4.99726      8.30457        -0.002670      0.004077      0.000433
      2.09038      0.23523      3.39710        -0.001889     -0.001709      0.012131
      4.92818      1.87820      6.46577        -0.004932      0.000482      0.002211
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26585097 eV

  ML energy  without entropy=     -319.26585097  ML energy(sigma->0) =     -319.26585097

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10757284
    alpha smaller than MINROT, no rotation 


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      536  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31046   -14.03673   -13.44984     1.16724    -1.00236    -0.31222
  in kB     -28.49682   -27.95175   -26.78304     2.32436    -1.99604    -0.62173
  external pressure =      -27.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.72 kB
  Total+kin. 34393.389  371859.556  446313.217  -44942.156  382386.043  -57654.205
  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)
 -----------------------------------------------------------------------------------
      2.12429      0.22853      6.50605         0.002186      0.005854      0.001140
      0.32613     -4.15760      4.76936         0.097588      0.096150      0.000947
      1.21806     -2.36427      4.80292         0.003133      0.003302      0.000669
      0.26181     -1.98637      5.16767        -0.003973      0.003851     -0.001505
      1.42595     -2.43708      3.73711         0.000090     -0.005247      0.002372
      1.96175     -2.68158      5.53009        -0.005002      0.001051      0.002818
     -5.02512     -1.76470      9.71780        -0.000269      0.001887     -0.001266
     -4.20567     -3.37830      7.78802        -0.001508      0.004792      0.002027
     -3.33772     -0.86514      7.87198         0.001751     -0.000686     -0.001511
     -1.75773      0.13249      9.79221         0.000093     -0.000828      0.002261
     -1.74467      1.34414      2.42716        -0.002981     -0.001504     -0.004211
     -1.71696      1.12236      7.34639        -0.003311     -0.002763      0.001887
     -1.04396      1.89864      4.89562         0.001690     -0.001324      0.006961
     -0.78803      3.52174      6.96852         0.000013     -0.004731      0.003078
     -0.73944     -1.33868      7.78694         0.006901     -0.005258     -0.003887
     -0.52681     -1.04478     11.89966        -0.004496      0.004715      0.003814
     -4.46674      1.93485      9.64745        -0.096638     -0.093633      0.001433
      0.72647     -3.49363      7.69201        -0.003905      0.003387     -0.003937
      0.84510      5.57081      6.66031         0.002973      0.003990      0.000221
      0.77271      1.10245      3.07673         0.008133     -0.005216     -0.002599
      0.88234     -1.86664      9.83285        -0.000636      0.000312     -0.013462
      0.87912      1.42731      6.69176         0.006877     -0.002836      0.001786
      1.47846     -4.92039      9.80472        -0.001029     -0.003123      0.008132
      1.92739     -1.14817      7.53103         0.001869      0.002692     -0.000463
      1.94888     -0.51415      4.85120         0.001238      0.002143     -0.019704
     -2.09011      1.05669     12.22587         0.004076     -0.006191     -0.004324
     -5.85374     -1.32705      7.24173         0.004449      0.007810      0.000839
     -1.75094      5.95628      7.16846        -0.003886     -0.004310     -0.003841
      3.38516      1.20149      3.38187        -0.004983     -0.002316     -0.001462
      3.69476      0.89778      6.61219        -0.011655     -0.008814      0.000592
      4.54370      3.39192      6.99093         0.001646     -0.007255     -0.003427
     -4.60380     -1.83945      8.14817         0.005904     -0.011038      0.010394
     -1.87275     -0.24979      8.20185        -0.005858      0.001131      0.001485
     -1.86816     -0.30554     11.36324         0.000130     -0.000054     -0.001279
     -0.66453      5.03164      6.38668         0.008525     -0.007569     -0.017804
     -0.60696      1.96243      6.47312        -0.003099      0.006523     -0.008382
     -0.56830      1.96871      3.34258         0.002123      0.008963      0.001059
      0.73147     -1.93568      8.22395        -0.004267     -0.002682      0.019899
      0.75692     -1.94155     11.43926        -0.005722     -0.014692     -0.009438
      0.88236     -4.99712      8.30431        -0.001209      0.001373      0.005711
      2.09045      0.23473      3.39597        -0.005001      0.010014      0.027459
      4.92814      1.87794      6.46576         0.008044      0.022129     -0.004480
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26514455 eV

  ML energy  without entropy=     -319.26514455  ML energy(sigma->0) =     -319.26514455

      MLFF:  cpu time      0.0108: real time      0.0127
     LOOP+:  cpu time      0.0108: real time      0.0127

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.13700067


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      537  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.40282   -14.09054   -13.41130     1.10536    -1.01675    -0.30142
  in kB     -28.68075   -28.05889   -26.70631     2.20113    -2.02468    -0.60023
  external pressure =      -27.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.65 kB
  Total+kin. 34393.205  371859.449  446313.294  -44942.279  382386.014  -57654.184
  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)
 -----------------------------------------------------------------------------------
      2.12406      0.22872      6.50598         0.004169     -0.000494     -0.000785
      0.32685     -4.15793      4.76835         0.033061      0.033556      0.000092
      1.21846     -2.36487      4.80251        -0.002400      0.002645      0.000251
      0.26248     -1.98737      5.16865        -0.000967      0.003273     -0.002265
      1.42511     -2.43673      3.73639         0.000711     -0.004680      0.002433
      1.96304     -2.68254      5.52855        -0.003815      0.001852      0.004234
     -5.02503     -1.76467      9.71803         0.000560      0.000341     -0.005809
     -4.20604     -3.37820      7.78778        -0.000741      0.001535      0.003914
     -3.33753     -0.86516      7.87185        -0.005325     -0.005471      0.000457
     -1.75801      0.13245      9.79241         0.000485      0.001569     -0.001406
     -1.74493      1.34401      2.42743         0.001485      0.001154     -0.001131
     -1.71687      1.12226      7.34650        -0.002095      0.000283      0.001100
     -1.04420      1.89914      4.89596         0.000976     -0.001409     -0.000980
     -0.78824      3.52183      6.96881         0.000996     -0.004380      0.004129
     -0.73939     -1.33887      7.78735         0.001820     -0.001164     -0.003036
     -0.52703     -1.04470     11.89953         0.004118     -0.002438      0.001759
     -4.46721      1.93461      9.64641        -0.031993     -0.030543      0.003059
      0.72663     -3.49361      7.69229        -0.003527     -0.002101     -0.004263
      0.84499      5.57095      6.66056         0.001789      0.001498      0.000329
      0.77271      1.10269      3.07711         0.001168      0.000426     -0.001550
      0.88285     -1.86650      9.83271        -0.000864     -0.000462      0.000195
      0.87910      1.42742      6.69156         0.000514      0.001700      0.001606
      1.47852     -4.92051      9.80487         0.000793     -0.002447      0.006559
      1.92730     -1.14808      7.53082        -0.002807     -0.000432      0.001952
      1.94881     -0.51425      4.85089         0.001145      0.000925     -0.005456
     -2.09005      1.05654     12.22608         0.002217     -0.000676     -0.001104
     -5.85383     -1.32651      7.24202         0.001071     -0.000206      0.000132
     -1.75122      5.95658      7.16825        -0.000095     -0.001596      0.000566
      3.38519      1.20149      3.38201        -0.002481      0.000263     -0.000814
      3.69441      0.89794      6.61223         0.000931      0.000810     -0.001508
      4.54390      3.39192      6.99098        -0.000053     -0.000201     -0.003461
     -4.60374     -1.83947      8.14848         0.001259     -0.001357      0.000347
     -1.87277     -0.24974      8.20205        -0.001051     -0.003960     -0.000387
     -1.86834     -0.30546     11.36333         0.001218     -0.002789     -0.000432
     -0.66450      5.03164      6.38678         0.001085      0.000776     -0.008362
     -0.60707      1.96268      6.47322         0.000305      0.001902     -0.002709
     -0.56848      1.96889      3.34287         0.000939      0.004705     -0.003549
      0.73151     -1.93575      8.22418         0.001744      0.002489      0.005971
      0.75688     -1.94160     11.43909         0.000288     -0.003071     -0.000481
      0.88242     -4.99722      8.30452        -0.001638      0.004011      0.001305
      2.09037      0.23503      3.39638        -0.002721     -0.000573      0.008386
      4.92820      1.87818      6.46575        -0.002273      0.004734      0.000711
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26520947 eV

  ML energy  without entropy=     -319.26520947  ML energy(sigma->0) =     -319.26520947

      MLFF:  cpu time      0.0107: real time      0.0123
     LOOP+:  cpu time      0.0107: real time      0.0123

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.04710683


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      538  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.43089   -14.11797   -13.42890     1.07155    -1.03416    -0.30652
  in kB     -28.73664   -28.11352   -26.74136     2.13381    -2.05936    -0.61039
  external pressure =      -27.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.60 kB
  Total+kin. 34393.149  371859.394  446313.259  -44942.347  382385.980  -57654.194
  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)
 -----------------------------------------------------------------------------------
      2.12405      0.22869      6.50535         0.004181     -0.001125     -0.008815
      0.32755     -4.15482      4.76886         0.045263      0.077664      0.005867
      1.21526     -2.37285      4.80221        -0.045581     -0.096268     -0.000246
      0.26246     -1.98741      5.16857        -0.001504      0.004968     -0.002267
      1.42510     -2.43689      3.73611        -0.000426     -0.007925      0.000115
      1.96288     -2.68300      5.52856        -0.006285     -0.002483      0.004710
     -5.02502     -1.76461      9.71806         0.000755      0.001101     -0.005515
     -4.20606     -3.37817      7.78777        -0.000882      0.001931      0.003693
     -3.33759     -0.86502      7.87192        -0.005909     -0.004151      0.001213
     -1.75809      0.13258      9.79242        -0.000053      0.002661     -0.001346
     -1.74491      1.34406      2.42744         0.001736      0.001695     -0.001070
     -1.71698      1.12239      7.34661        -0.003425      0.001550      0.002259
     -1.04421      1.89913      4.89595         0.000840     -0.001510     -0.001035
     -0.78834      3.52182      6.96882         0.000010     -0.004466      0.004159
     -0.73942     -1.33889      7.78736         0.001568     -0.001726     -0.003346
     -0.52702     -1.04469     11.89953         0.004371     -0.002336      0.001768
     -4.46524      1.93628      9.64652        -0.008494     -0.013295      0.002330
      0.72669     -3.49357      7.69207        -0.002899     -0.001673     -0.006498
      0.84501      5.57094      6.66055         0.001982      0.001293      0.000077
      0.77271      1.10285      3.07668         0.001286      0.002078     -0.006497
      0.88284     -1.86651      9.83272        -0.001022     -0.000581      0.000235
      0.87907      1.42756      6.69191         0.000181      0.003168      0.005714
      1.47855     -4.92046      9.80485         0.001153     -0.001872      0.006300
      1.92730     -1.14807      7.53079        -0.002746     -0.000913      0.000980
      1.94946     -0.51179      4.85110         0.009810      0.030294     -0.003337
     -2.09003      1.05663     12.22595         0.002620      0.000299     -0.002574
     -5.85382     -1.32648      7.24204         0.001182      0.000181      0.000308
     -1.75130      5.95652      7.16847        -0.000796     -0.001968      0.002639
      3.38534      1.20180      3.38132        -0.001026      0.004183     -0.009701
      3.69450      0.89800      6.61256         0.002033      0.001528      0.002578
      4.54394      3.39195      6.99099         0.000390      0.000180     -0.003372
     -4.60375     -1.83948      8.14851         0.001199     -0.001626      0.000663
     -1.87275     -0.24973      8.20205        -0.000708     -0.004077     -0.000462
     -1.86835     -0.30549     11.36336         0.001285     -0.003241     -0.000078
     -0.66458      5.03172      6.38689         0.000152      0.001662     -0.007098
     -0.60697      1.96265      6.47320         0.001454      0.001642     -0.002833
     -0.56836      1.96884      3.34285         0.002415      0.003964     -0.003761
      0.73157     -1.93567      8.22418         0.002506      0.003453      0.006011
      0.75689     -1.94160     11.43910         0.000503     -0.003139     -0.000345
      0.88237     -4.99723      8.30452        -0.002161      0.003773      0.001292
      2.09039      0.23517      3.39701        -0.002310      0.000864      0.016273
      4.92817      1.87815      6.46578        -0.002653      0.004244      0.001012
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26584675 eV

  ML energy  without entropy=     -319.26584675  ML energy(sigma->0) =     -319.26584675

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10651381
    curvature along the dimer direction:  -12.5874
    trial alpha (deg):    2.2575


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      539  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.45351   -14.13884   -13.43130     1.04668    -1.03496    -0.30768
  in kB     -28.78168   -28.15508   -26.74613     2.08427    -2.06095    -0.61270
  external pressure =      -27.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283878.34 kB
  total pressure  = 283850.45 kB
  Total+kin. 31636.851  379796.113  440118.372  -35827.578  384691.611  -47401.979
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12406      0.22868      6.50535         0.004127     -0.001270     -0.009189
      0.32769     -4.15463      4.76883         0.014228      0.047536      0.005862
      1.21515     -2.37278      4.80234        -0.040945     -0.098595     -0.006645
      0.26245     -1.98733      5.16861        -0.004713      0.006042     -0.000806
      1.42506     -2.43694      3.73616        -0.001273     -0.007084      0.003194
      1.96286     -2.68294      5.52858        -0.006494     -0.002493      0.005508
     -5.02502     -1.76461      9.71806         0.000771      0.000938     -0.005569
     -4.20606     -3.37817      7.78777        -0.000916      0.001829      0.003723
     -3.33758     -0.86504      7.87192        -0.005740     -0.004025      0.001195
     -1.75807      0.13256      9.79242         0.000031      0.002733     -0.001392
     -1.74491      1.34406      2.42744         0.001776      0.001681     -0.001046
     -1.71698      1.12238      7.34660        -0.003492      0.001705      0.002362
     -1.04421      1.89913      4.89595         0.000779     -0.001468     -0.000910
     -0.78833      3.52182      6.96881        -0.000193     -0.004635      0.004439
     -0.73941     -1.33890      7.78734         0.001503     -0.001661     -0.003365
     -0.52702     -1.04469     11.89953         0.004371     -0.002310      0.001787
     -4.46529      1.93613      9.64644         0.022104      0.016720      0.003021
      0.72668     -3.49358      7.69209        -0.002849     -0.001676     -0.006754
      0.84501      5.57094      6.66055         0.002097      0.001295      0.000103
      0.77271      1.10283      3.07670         0.000862      0.002320     -0.006458
      0.88284     -1.86651      9.83271        -0.001027     -0.000528      0.000210
      0.87907      1.42755      6.69190         0.000083      0.003207      0.005742
      1.47855     -4.92046      9.80485         0.001176     -0.001910      0.006263
      1.92730     -1.14809      7.53077        -0.002810     -0.000868      0.001150
      1.94948     -0.51185      4.85108         0.009926      0.031332     -0.002791
     -2.09002      1.05662     12.22596         0.002647      0.000392     -0.002647
     -5.85382     -1.32648      7.24204         0.001158      0.000122      0.000267
     -1.75128      5.95653      7.16844        -0.000937     -0.002194      0.002774
      3.38532      1.20180      3.38131        -0.000528      0.004372     -0.009569
      3.69450      0.89800      6.61256         0.001998      0.001487      0.002598
      4.54394      3.39195      6.99098         0.000407      0.000158     -0.003395
     -4.60375     -1.83948      8.14851         0.001172     -0.001652      0.000686
     -1.87275     -0.24974      8.20205        -0.000799     -0.004227     -0.000469
     -1.86834     -0.30550     11.36336         0.001208     -0.003437     -0.000081
     -0.66457      5.03171      6.38689         0.000234      0.002020     -0.007342
     -0.60697      1.96265      6.47321         0.001786      0.001344     -0.003212
     -0.56837      1.96883      3.34285         0.002674      0.003872     -0.003851
      0.73157     -1.93567      8.22418         0.002663      0.003588      0.006151
      0.75689     -1.94160     11.43910         0.000549     -0.003152     -0.000339
      0.88237     -4.99724      8.30452        -0.002580      0.003490      0.001409
      2.09040      0.23516      3.39701        -0.002390      0.000666      0.016326
      4.92817      1.87815      6.46578        -0.002647      0.004337      0.001060
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26585911 eV

  ML energy  without entropy=     -319.26585911  ML energy(sigma->0) =     -319.26585911

      MLFF:  cpu time      0.0119: real time      0.0121
     LOOP+:  cpu time      0.0119: real time      0.0121

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10696518
    alpha smaller than MINROT, no rotation 


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      540  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.32767   -14.05586   -13.45589     1.14881    -1.00229    -0.31799
  in kB     -28.53110   -27.98983   -26.79510     2.28766    -1.99588    -0.63323
  external pressure =      -27.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.69 kB
  Total+kin. 34393.354  371859.518  446313.205  -44942.193  382386.043  -57654.217
  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)
 -----------------------------------------------------------------------------------
      2.12437      0.22849      6.50606         0.000937      0.007211      0.001519
      0.32616     -4.15734      4.76958         0.068005      0.067321      0.000272
      1.21796     -2.36412      4.80301         0.004694      0.002034      0.000984
      0.26166     -1.98613      5.16744        -0.004953      0.004142     -0.001222
      1.42614     -2.43718      3.73728         0.000150     -0.004951      0.002073
      1.96145     -2.68136      5.53045        -0.005433      0.001327      0.002299
     -5.02513     -1.76470      9.71771        -0.000711      0.002045      0.000871
     -4.20559     -3.37832      7.78809        -0.001354      0.005380      0.001174
     -3.33780     -0.86517      7.87201         0.005333      0.001389     -0.002052
     -1.75767      0.13251      9.79216         0.000153     -0.001743      0.003263
     -1.74461      1.34418      2.42709        -0.004352     -0.001779     -0.005017
     -1.71699      1.12238      7.34637        -0.003352     -0.003681      0.001914
     -1.04391      1.89852      4.89554         0.001849     -0.001158      0.008230
     -0.78798      3.52169      6.96849        -0.000279     -0.002731      0.002242
     -0.73944     -1.33865      7.78684         0.007763     -0.006110     -0.003867
     -0.52674     -1.04482     11.89970        -0.007150      0.006632      0.004034
     -4.46683      1.93472      9.64770        -0.067341     -0.064923      0.002181
      0.72642     -3.49365      7.69193        -0.003756      0.005991     -0.003480
      0.84513      5.57079      6.66026         0.002586      0.003929     -0.000051
      0.77272      1.10240      3.07665         0.009125     -0.006059     -0.002690
      0.88222     -1.86667      9.83289        -0.000486      0.000421     -0.015873
      0.87913      1.42730      6.69181         0.008610     -0.004235      0.001668
      1.47845     -4.92038      9.80472        -0.001611     -0.003001      0.006552
      1.92739     -1.14819      7.53109         0.003537      0.003849     -0.001433
      1.94890     -0.51413      4.85123         0.001233      0.002252     -0.020559
     -2.09010      1.05672     12.22582         0.004035     -0.006995     -0.004450
     -5.85371     -1.32716      7.24167         0.004842      0.009146      0.000714
     -1.75088      5.95621      7.16851        -0.004359     -0.004897     -0.004698
      3.38514      1.20149      3.38183        -0.004978     -0.002608     -0.001346
      3.69484      0.89775      6.61218        -0.014431     -0.010917      0.001203
      4.54366      3.39192      6.99090         0.001733     -0.008564     -0.002943
     -4.60380     -1.83946      8.14811         0.005909     -0.012965      0.011730
     -1.87275     -0.24983      8.20180        -0.007246      0.002729      0.001430
     -1.86811     -0.30558     11.36322         0.000399      0.001152     -0.001303
     -0.66453      5.03165      6.38661         0.009712     -0.009907     -0.017993
     -0.60693      1.96239      6.47308        -0.003905      0.006505     -0.009121
     -0.56825      1.96870      3.34250         0.002448      0.008619      0.002655
      0.73147     -1.93565      8.22393        -0.006300     -0.004835      0.021616
      0.75694     -1.94156     11.43930        -0.006436     -0.016346     -0.010974
      0.88234     -4.99707      8.30427        -0.000730     -0.000713      0.006809
      2.09046      0.23466      3.39593        -0.004862      0.012385      0.028836
      4.92812      1.87791      6.46577         0.010973      0.024658     -0.005195
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26518650 eV

  ML energy  without entropy=     -319.26518650  ML energy(sigma->0) =     -319.26518650

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.09569157


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      541  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.38171   -14.08082   -13.42381     1.11755    -1.01269    -0.30608
  in kB     -28.63870   -28.03953   -26.73121     2.22541    -2.01660    -0.60950
  external pressure =      -27.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.66 kB
  Total+kin. 34393.247  371859.468  446313.269  -44942.255  382386.022  -57654.193
  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)
 -----------------------------------------------------------------------------------
      2.12414      0.22866      6.50600         0.003261      0.001669     -0.000139
      0.32666     -4.15776      4.76869         0.042880      0.043030      0.000143
      1.21832     -2.36466      4.80265        -0.000409      0.002474      0.000458
      0.26225     -1.98702      5.16831        -0.002095      0.003520     -0.001967
      1.42540     -2.43686      3.73664         0.000556     -0.004757      0.002320
      1.96260     -2.68221      5.52908        -0.004263      0.001702      0.003699
     -5.02506     -1.76468      9.71794         0.000204      0.000820     -0.003933
     -4.20591     -3.37824      7.78787        -0.000913      0.002614      0.003144
     -3.33760     -0.86516      7.87189        -0.002334     -0.003545     -0.000247
     -1.75792      0.13247      9.79234         0.000392      0.000640     -0.000094
     -1.74484      1.34406      2.42734        -0.000153      0.000330     -0.002221
     -1.71690      1.12230      7.34646        -0.002448     -0.000830      0.001329
     -1.04412      1.89897      4.89584         0.001221     -0.001339      0.001607
     -0.78817      3.52179      6.96872         0.000638     -0.003918      0.003599
     -0.73940     -1.33881      7.78721         0.003488     -0.002552     -0.003269
     -0.52695     -1.04473     11.89958         0.000955      0.000108      0.002398
     -4.46710      1.93464      9.64677        -0.041925     -0.040189      0.002812
      0.72657     -3.49362      7.69219        -0.003591      0.000171     -0.004043
      0.84503      5.57091      6.66048         0.002013      0.002180      0.000222
      0.77271      1.10261      3.07698         0.003402     -0.001394     -0.001870
      0.88268     -1.86655      9.83276        -0.000758     -0.000215     -0.004319
      0.87910      1.42739      6.69163         0.002788      0.000033      0.001624
      1.47850     -4.92047      9.80483         0.000118     -0.002602      0.006557
      1.92732     -1.14811      7.53090        -0.001027      0.000769      0.001001
      1.94884     -0.51421      4.85099         0.001170      0.001299     -0.009697
     -2.09007      1.05659     12.22601         0.002727     -0.002450     -0.002043
     -5.85379     -1.32670      7.24192         0.002128      0.002420      0.000296
     -1.75112      5.95647      7.16832        -0.001293     -0.002520     -0.000911
      3.38518      1.20149      3.38196        -0.003182     -0.000543     -0.000964
      3.69453      0.89789      6.61221        -0.003379     -0.002480     -0.000747
      4.54383      3.39192      6.99095         0.000449     -0.002550     -0.003316
     -4.60376     -1.83946      8.14837         0.002563     -0.004615      0.003542
     -1.87277     -0.24976      8.20198        -0.002789     -0.002082      0.000123
     -1.86828     -0.30549     11.36330         0.000988     -0.001682     -0.000677
     -0.66451      5.03164      6.38674         0.003506     -0.002223     -0.011065
     -0.60703      1.96260      6.47318        -0.000877      0.003195     -0.004510
     -0.56842      1.96884      3.34276         0.001362      0.005804     -0.001808
      0.73150     -1.93573      8.22411        -0.000512      0.000433      0.010364
      0.75689     -1.94159     11.43915        -0.001597     -0.006797     -0.003426
      0.88239     -4.99718      8.30445        -0.001383      0.002685      0.002850
      2.09040      0.23493      3.39626        -0.003321      0.003060      0.014127
      4.92818      1.87811      6.46575         0.001442      0.010326     -0.000947
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26521352 eV

  ML energy  without entropy=     -319.26521352  ML energy(sigma->0) =     -319.26521352

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.06074773


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      542  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.40981   -14.10826   -13.44141     1.08372    -1.03006    -0.31117
  in kB     -28.69467   -28.09419   -26.76626     2.15805    -2.05119    -0.61965
  external pressure =      -27.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.61 kB
  Total+kin. 34393.191  371859.414  446313.234  -44942.322  382385.988  -57654.203
  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)
 -----------------------------------------------------------------------------------
      2.12414      0.22863      6.50537         0.003274      0.001040     -0.008162
      0.32736     -4.15466      4.76920         0.055036      0.087104      0.005914
      1.21512     -2.37263      4.80235        -0.043634     -0.096434      0.000022
      0.26223     -1.98706      5.16823        -0.002610      0.005216     -0.001978
      1.42539     -2.43702      3.73636        -0.000573     -0.008007     -0.000037
      1.96243     -2.68267      5.52910        -0.006727     -0.002626      0.004174
     -5.02505     -1.76462      9.71797         0.000399      0.001579     -0.003640
     -4.20593     -3.37820      7.78786        -0.001053      0.003010      0.002924
     -3.33766     -0.86502      7.87197        -0.002918     -0.002227      0.000508
     -1.75799      0.13259      9.79235        -0.000147      0.001731     -0.000034
     -1.74482      1.34410      2.42735         0.000098      0.000872     -0.002161
     -1.71702      1.12242      7.34657        -0.003778      0.000436      0.002487
     -1.04413      1.89896      4.89584         0.001086     -0.001440      0.001551
     -0.78826      3.52178      6.96873        -0.000347     -0.004002      0.003629
     -0.73943     -1.33883      7.78721         0.003237     -0.003115     -0.003580
     -0.52694     -1.04472     11.89957         0.001208      0.000210      0.002406
     -4.46514      1.93631      9.64689        -0.018383     -0.022913      0.002080
      0.72663     -3.49358      7.69197        -0.002963      0.000597     -0.006278
      0.84504      5.57089      6.66047         0.002206      0.001976     -0.000029
      0.77271      1.10277      3.07655         0.003520      0.000257     -0.006816
      0.88266     -1.86656      9.83277        -0.000917     -0.000334     -0.004279
      0.87908      1.42752      6.69199         0.002452      0.001504      0.005732
      1.47853     -4.92042      9.80481         0.000478     -0.002027      0.006297
      1.92732     -1.14811      7.53086        -0.000966      0.000286      0.000026
      1.94948     -0.51176      4.85120         0.009845      0.030679     -0.007621
     -2.09004      1.05668     12.22588         0.003131     -0.001475     -0.003514
     -5.85379     -1.32667      7.24194         0.002239      0.002806      0.000472
     -1.75120      5.95641      7.16854        -0.001993     -0.002882      0.001167
      3.38532      1.20180      3.38127        -0.001724      0.003380     -0.009852
      3.69462      0.89794      6.61255        -0.002275     -0.001762      0.003341
      4.54387      3.39195      6.99096         0.000892     -0.002168     -0.003226
     -4.60376     -1.83948      8.14840         0.002504     -0.004883      0.003858
     -1.87274     -0.24975      8.20198        -0.002448     -0.002199      0.000047
     -1.86828     -0.30553     11.36332         0.001056     -0.002134     -0.000323
     -0.66459      5.03172      6.38685         0.002572     -0.001338     -0.009799
     -0.60693      1.96257      6.47316         0.000273      0.002935     -0.004634
     -0.56830      1.96878      3.34274         0.002838      0.005061     -0.002018
      0.73156     -1.93564      8.22412         0.000250      0.001399      0.010405
      0.75691     -1.94159     11.43916        -0.001383     -0.006865     -0.003289
      0.88235     -4.99719      8.30445        -0.001906      0.002446      0.002837
      2.09042      0.23507      3.39689        -0.002913      0.004471      0.022041
      4.92815      1.87807      6.46578         0.001064      0.009836     -0.000647
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26584751 eV

  ML energy  without entropy=     -319.26584751  ML energy(sigma->0) =     -319.26584751

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10584678
    curvature along the dimer direction:  -12.5887
    trial alpha (deg):    2.2537


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      543  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.43211   -14.12888   -13.44384     1.05909    -1.03091    -0.31233
  in kB     -28.73907   -28.13524   -26.77111     2.10899    -2.05289    -0.62195
  external pressure =      -27.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283904.02 kB
  total pressure  = 283876.14 kB
  Total+kin. 31634.518  379995.666  439998.222  -35673.314  384717.794  -47208.906
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12414      0.22862      6.50537         0.003218      0.000894     -0.008551
      0.32749     -4.15446      4.76918         0.024328      0.057292      0.005929
      1.21501     -2.37257      4.80248        -0.038866     -0.098816     -0.006600
      0.26222     -1.98698      5.16827        -0.005912      0.006329     -0.000474
      1.42535     -2.43707      3.73641        -0.001454     -0.007156      0.003183
      1.96241     -2.68261      5.52911        -0.006935     -0.002639      0.004989
     -5.02505     -1.76462      9.71797         0.000414      0.001417     -0.003691
     -4.20593     -3.37820      7.78785        -0.001089      0.002911      0.002953
     -3.33766     -0.86504      7.87196        -0.002746     -0.002098      0.000491
     -1.75798      0.13257      9.79234        -0.000063      0.001803     -0.000082
     -1.74482      1.34410      2.42734         0.000136      0.000858     -0.002136
     -1.71701      1.12241      7.34656        -0.003845      0.000592      0.002590
     -1.04413      1.89896      4.89584         0.001023     -0.001398      0.001680
     -0.78825      3.52178      6.96872        -0.000550     -0.004172      0.003909
     -0.73943     -1.33884      7.78720         0.003170     -0.003047     -0.003598
     -0.52693     -1.04473     11.89957         0.001209      0.000236      0.002425
     -4.46519      1.93616      9.64680         0.011886      0.006792      0.002758
      0.72662     -3.49359      7.69199        -0.002912      0.000602     -0.006533
      0.84505      5.57089      6.66046         0.002320      0.001977     -0.000004
      0.77272      1.10275      3.07657         0.003104      0.000492     -0.006773
      0.88266     -1.86656      9.83276        -0.000921     -0.000279     -0.004302
      0.87908      1.42751      6.69197         0.002364      0.001535      0.005760
      1.47853     -4.92043      9.80481         0.000502     -0.002065      0.006264
      1.92733     -1.14813      7.53084        -0.001027      0.000335      0.000194
      1.94950     -0.51182      4.85117         0.009952      0.031688     -0.006969
     -2.09004      1.05667     12.22588         0.003161     -0.001385     -0.003589
     -5.85379     -1.32667      7.24194         0.002215      0.002749      0.000430
     -1.75119      5.95643      7.16851        -0.002126     -0.003131      0.001284
      3.38531      1.20180      3.38126        -0.001242      0.003556     -0.009717
      3.69462      0.89794      6.61254        -0.002313     -0.001804      0.003361
      4.54387      3.39195      6.99096         0.000909     -0.002192     -0.003250
     -4.60376     -1.83948      8.14840         0.002476     -0.004914      0.003882
     -1.87274     -0.24976      8.20198        -0.002537     -0.002351      0.000040
     -1.86828     -0.30553     11.36332         0.000977     -0.002329     -0.000323
     -0.66458      5.03172      6.38684         0.002650     -0.000970     -0.010042
     -0.60693      1.96257      6.47317         0.000597      0.002640     -0.005016
     -0.56830      1.96878      3.34274         0.003107      0.004965     -0.002112
      0.73156     -1.93565      8.22411         0.000403      0.001525      0.010544
      0.75691     -1.94159     11.43916        -0.001337     -0.006878     -0.003283
      0.88235     -4.99719      8.30445        -0.002331      0.002160      0.002955
      2.09042      0.23505      3.39689        -0.002985      0.004346      0.022026
      4.92815      1.87807      6.46578         0.001071      0.009930     -0.000601
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26586489 eV

  ML energy  without entropy=     -319.26586489  ML energy(sigma->0) =     -319.26586489

      MLFF:  cpu time      0.0118: real time      0.0121
     LOOP+:  cpu time      0.0118: real time      0.0121

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10638930
    alpha smaller than MINROT, no rotation 


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      544  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.41576   -14.12812   -13.45465     1.07119    -1.00804    -0.32324
  in kB     -28.70651   -28.13373   -26.79262     2.13309    -2.00733    -0.64368
  external pressure =      -27.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.59 kB
  Total+kin. 34393.179  371859.374  446313.207  -44942.347  382386.032  -57654.227
  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)
 -----------------------------------------------------------------------------------
      2.12448      0.22845      6.50608        -0.001679      0.007469      0.001651
      0.32649     -4.15669      4.76989        -0.036093     -0.034261     -0.001898
      1.21783     -2.36388      4.80315         0.005236     -0.000821      0.001322
      0.26142     -1.98577      5.16711        -0.005579      0.004341     -0.001014
      1.42641     -2.43736      3.73754         0.000576     -0.004007      0.001287
      1.96099     -2.68103      5.53098        -0.005524      0.002082      0.001977
     -5.02515     -1.76470      9.71758        -0.001525      0.001707      0.003253
     -4.20548     -3.37832      7.78821        -0.000648      0.004703     -0.000270
     -3.33789     -0.86522      7.87204         0.009618      0.003475     -0.002700
     -1.75757      0.13253      9.79209         0.000529     -0.003131      0.004029
     -1.74453      1.34422      2.42698        -0.004947     -0.001236     -0.005071
     -1.71705      1.12240      7.34635        -0.002678     -0.004049      0.001131
     -1.04382      1.89834      4.89546         0.001875     -0.000701      0.007710
     -0.78790      3.52161      6.96845        -0.000675      0.000730      0.000724
     -0.73941     -1.33863      7.78666         0.007131     -0.006104     -0.003312
     -0.52665     -1.04484     11.89977        -0.008926      0.007682      0.003727
     -4.46723      1.93427      9.64806         0.036090      0.036515      0.004813
      0.72632     -3.49365      7.69179        -0.003158      0.008509     -0.002195
      0.84519      5.57077      6.66018         0.001569      0.003047     -0.000784
      0.77276      1.10231      3.07651         0.007289     -0.004816     -0.002549
      0.88205     -1.86672      9.83288        -0.000134      0.000271     -0.014495
      0.87917      1.42727      6.69190         0.008581     -0.004896      0.001093
      1.47843     -4.92038      9.80476        -0.002095     -0.002341      0.002482
      1.92741     -1.14821      7.53117         0.004417      0.004305     -0.001873
      1.94893     -0.51408      4.85120         0.001108      0.002043     -0.017305
     -2.09009      1.05674     12.22572         0.002908     -0.006306     -0.002960
     -5.85366     -1.32730      7.24158         0.004172      0.009204     -0.000073
     -1.75080      5.95609      7.16857        -0.004045     -0.004912     -0.004794
      3.38509      1.20148      3.38178        -0.003122     -0.001716     -0.000756
      3.69491      0.89767      6.61215        -0.013079     -0.009984      0.001607
      4.54361      3.39189      6.99084         0.001301     -0.008495     -0.001694
     -4.60379     -1.83951      8.14805         0.004921     -0.012465      0.011628
     -1.87278     -0.24988      8.20174        -0.007428      0.004124      0.001184
     -1.86804     -0.30563     11.36318         0.000464      0.002811     -0.001414
     -0.66450      5.03163      6.38644         0.009771     -0.011063     -0.014161
     -0.60690      1.96235      6.47300        -0.003338      0.004391     -0.007623
     -0.56818      1.96872      3.34238         0.003098      0.005562      0.004437
      0.73145     -1.93562      8.22399        -0.007462     -0.006392      0.018373
      0.75693     -1.94163     11.43931        -0.006378     -0.014997     -0.011568
      0.88230     -4.99700      8.30424        -0.000124     -0.004386      0.006638
      2.09044      0.23460      3.39598        -0.003093      0.012492      0.024581
      4.92812      1.87796      6.46577         0.011076      0.021616     -0.005138
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26523257 eV

  ML energy  without entropy=     -319.26523257  ML energy(sigma->0) =     -319.26523257

      MLFF:  cpu time      0.0117: real time      0.0120
     LOOP+:  cpu time      0.0117: real time      0.0120

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.05156578


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      545  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.40288   -14.11017   -13.44292     1.08874    -1.00980    -0.31674
  in kB     -28.68086   -28.09799   -26.76927     2.16804    -2.01085    -0.63074
  external pressure =      -27.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.62 kB
  Total+kin. 34393.204  371859.410  446313.231  -44942.312  382386.028  -57654.214
  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)
 -----------------------------------------------------------------------------------
      2.12436      0.22853      6.50605         0.000193      0.005270      0.000972
      0.32655     -4.15710      4.76944        -0.006203     -0.004974     -0.001131
      1.21802     -2.36418      4.80296         0.003095      0.000428      0.000995
      0.26174     -1.98624      5.16756        -0.004269      0.004033     -0.001369
      1.42603     -2.43717      3.73720         0.000571     -0.004292      0.001664
      1.96160     -2.68148      5.53026        -0.005038      0.001935      0.002640
     -5.02512     -1.76469      9.71772        -0.000869      0.001371      0.000529
     -4.20565     -3.37829      7.78808        -0.000748      0.003910      0.001024
     -3.33778     -0.86520      7.87199         0.005085      0.000813     -0.001770
     -1.75770      0.13250      9.79218         0.000477     -0.001701      0.002467
     -1.74464      1.34416      2.42711        -0.003128     -0.000642     -0.003990
     -1.71700      1.12236      7.34639        -0.002591     -0.002829      0.001206
     -1.04393      1.89858      4.89560         0.001627     -0.000943      0.005396
     -0.78800      3.52168      6.96855        -0.000177     -0.001032      0.001814
     -0.73941     -1.33869      7.78687         0.005749     -0.004757     -0.003296
     -0.52677     -1.04480     11.89970        -0.005179      0.004809      0.003223
     -4.46718      1.93441      9.64757         0.006565      0.007453      0.004060
      0.72642     -3.49364      7.69194        -0.003322      0.005348     -0.002895
      0.84513      5.57082      6.66029         0.001737      0.002719     -0.000402
      0.77274      1.10243      3.07668         0.005815     -0.003518     -0.002292
      0.88229     -1.86665      9.83283        -0.000371      0.000087     -0.010636
      0.87914      1.42731      6.69180         0.006385     -0.003028      0.001294
      1.47846     -4.92041      9.80479        -0.001256     -0.002440      0.004027
      1.92737     -1.14817      7.53107         0.002352      0.002964     -0.000784
      1.94889     -0.51413      4.85112         0.001131      0.001762     -0.014420
     -2.09008      1.05668     12.22583         0.002839     -0.004845     -0.002613
     -5.85371     -1.32707      7.24171         0.003396      0.006631      0.000067
     -1.75093      5.95623      7.16847        -0.003002     -0.004003     -0.003322
      3.38512      1.20149      3.38185        -0.003145     -0.001271     -0.000835
      3.69477      0.89775      6.61218        -0.009399     -0.007137      0.000714
      4.54369      3.39190      6.99088         0.000978     -0.006241     -0.002309
     -4.60378     -1.83949      8.14818         0.004027     -0.009487      0.008562
     -1.87277     -0.24983      8.20183        -0.005669      0.001770      0.000781
     -1.86813     -0.30558     11.36323         0.000663      0.001107     -0.001135
     -0.66450      5.03163      6.38655         0.007395     -0.007713     -0.012986
     -0.60695      1.96245      6.47307        -0.002404      0.003938     -0.006444
     -0.56827      1.96876      3.34252         0.002439      0.005653      0.002069
      0.73147     -1.93566      8.22404        -0.004825     -0.003804      0.015335
      0.75692     -1.94162     11.43925        -0.004564     -0.011887     -0.008479
      0.88234     -4.99707      8.30432        -0.000602     -0.001704      0.005202
      2.09042      0.23472      3.39609        -0.003180      0.008914      0.020617
      4.92814      1.87802      6.46576         0.007421      0.017333     -0.003549
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26524398 eV

  ML energy  without entropy=     -319.26524398  ML energy(sigma->0) =     -319.26524398

      MLFF:  cpu time      0.0099: real time      0.0224
     LOOP+:  cpu time      0.0099: real time      0.0224

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.02268566


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      546  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.43094   -14.13794   -13.46048     1.05477    -1.02714    -0.32187
  in kB     -28.73674   -28.15329   -26.80424     2.10039    -2.04538    -0.64094
  external pressure =      -27.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.57 kB
  Total+kin. 34393.149  371859.354  446313.196  -44942.380  382385.994  -57654.224
  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)
 -----------------------------------------------------------------------------------
      2.12435      0.22850      6.50543         0.000209      0.004644     -0.007045
      0.32725     -4.15399      4.76995         0.005948      0.038928      0.004605
      1.21481     -2.37215      4.80266        -0.040254     -0.098550      0.000701
      0.26171     -1.98628      5.16748        -0.004741      0.005737     -0.001398
      1.42601     -2.43733      3.73691        -0.000532     -0.007549     -0.000791
      1.96143     -2.68194      5.53028        -0.007485     -0.002376      0.003112
     -5.02511     -1.76464      9.71775        -0.000674      0.002130      0.000821
     -4.20567     -3.37825      7.78807        -0.000888      0.004306      0.000803
     -3.33784     -0.86506      7.87206         0.004500      0.002126     -0.001016
     -1.75778      0.13263      9.79219        -0.000060     -0.000614      0.002527
     -1.74462      1.34420      2.42712        -0.002878     -0.000099     -0.003930
     -1.71711      1.12248      7.34650        -0.003918     -0.001566      0.002362
     -1.04394      1.89857      4.89560         0.001491     -0.001044      0.005339
     -0.78810      3.52167      6.96856        -0.001163     -0.001116      0.001845
     -0.73943     -1.33872      7.78687         0.005499     -0.005324     -0.003611
     -0.52675     -1.04479     11.89969        -0.004926      0.004912      0.003231
     -4.46522      1.93609      9.64769         0.030129      0.024961      0.003354
      0.72648     -3.49360      7.69172        -0.002693      0.005772     -0.005122
      0.84514      5.57081      6.66028         0.001931      0.002514     -0.000654
      0.77274      1.10259      3.07626         0.005935     -0.001869     -0.007239
      0.88227     -1.86666      9.83284        -0.000530     -0.000033     -0.010599
      0.87912      1.42744      6.69215         0.006041     -0.001552      0.005404
      1.47849     -4.92037      9.80477        -0.000895     -0.001864      0.003765
      1.92737     -1.14817      7.53103         0.002413      0.002470     -0.001767
      1.94954     -0.51167      4.85133         0.009825      0.031156     -0.012401
     -2.09005      1.05677     12.22570         0.003244     -0.003870     -0.004080
     -5.85370     -1.32704      7.24173         0.003507      0.007018      0.000244
     -1.75100      5.95617      7.16870        -0.003703     -0.004354     -0.001235
      3.38527      1.20179      3.38116        -0.001681      0.002658     -0.009728
      3.69486      0.89781      6.61251        -0.008293     -0.006420      0.004807
      4.54373      3.39193      6.99089         0.001421     -0.005858     -0.002219
     -4.60378     -1.83951      8.14821         0.003968     -0.009754      0.008876
     -1.87275     -0.24983      8.20183        -0.005329      0.001659      0.000706
     -1.86813     -0.30561     11.36325         0.000730      0.000658     -0.000782
     -0.66459      5.03171      6.38666         0.006461     -0.006827     -0.011717
     -0.60685      1.96242      6.47305        -0.001250      0.003682     -0.006568
     -0.56815      1.96871      3.34250         0.003915      0.004910      0.001859
      0.73154     -1.93558      8.22404        -0.004066     -0.002837      0.015378
      0.75693     -1.94162     11.43926        -0.004350     -0.011955     -0.008342
      0.88229     -4.99708      8.30432        -0.001128     -0.001945      0.005185
      2.09044      0.23486      3.39672        -0.002774      0.010291      0.028568
      4.92811      1.87798      6.46579         0.007044      0.016844     -0.003250
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26587447 eV

  ML energy  without entropy=     -319.26587447  ML energy(sigma->0) =     -319.26587447

      MLFF:  cpu time      0.0099: real time      0.0151
     LOOP+:  cpu time      0.0099: real time      0.0151

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10645644
    curvature along the dimer direction:  -12.5973
    trial alpha (deg):    2.2271


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      547  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.45221   -14.15781   -13.46310     1.03092    -1.02804    -0.32297
  in kB     -28.77910   -28.19285   -26.80945     2.05290    -2.04716    -0.64314
  external pressure =      -27.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283946.21 kB
  total pressure  = 283918.28 kB
  Total+kin. 31414.814  380474.601  439865.439  -35278.857  384893.390  -46790.236
  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)
 -----------------------------------------------------------------------------------
      2.12435      0.22849      6.50542         0.000147      0.004492     -0.007460
      0.32738     -4.15381      4.76992        -0.023676      0.010188      0.004676
      1.21470     -2.37208      4.80280        -0.035183     -0.101025     -0.006436
      0.26171     -1.98619      5.16752        -0.008242      0.006916      0.000195
      1.42598     -2.43738      3.73696        -0.001495     -0.006680      0.002768
      1.96142     -2.68188      5.53029        -0.007688     -0.002402      0.003969
     -5.02510     -1.76463      9.71775        -0.000659      0.001970      0.000773
     -4.20566     -3.37825      7.78807        -0.000926      0.004209      0.000833
     -3.33784     -0.86507      7.87205         0.004678      0.002262     -0.001032
     -1.75776      0.13261      9.79219         0.000019     -0.000537      0.002476
     -1.74462      1.34420      2.42712        -0.002844     -0.000115     -0.003906
     -1.71711      1.12247      7.34649        -0.003986     -0.001406      0.002464
     -1.04394      1.89857      4.89560         0.001428     -0.001001      0.005474
     -0.78809      3.52167      6.96856        -0.001364     -0.001285      0.002124
     -0.73943     -1.33873      7.78686         0.005422     -0.005244     -0.003624
     -0.52675     -1.04479     11.89969        -0.004927      0.004938      0.003249
     -4.46527      1.93594      9.64760         0.059300      0.053610      0.003993
      0.72647     -3.49361      7.69174        -0.002642      0.005785     -0.005376
      0.84514      5.57081      6.66028         0.002045      0.002516     -0.000630
      0.77275      1.10257      3.07628         0.005521     -0.001637     -0.007190
      0.88228     -1.86666      9.83284        -0.000533      0.000024     -0.010616
      0.87912      1.42744      6.69214         0.005975     -0.001533      0.005433
      1.47849     -4.92037      9.80477        -0.000871     -0.001902      0.003737
      1.92738     -1.14819      7.53101         0.002354      0.002529     -0.001602
      1.94956     -0.51174      4.85131         0.009915      0.032135     -0.011606
     -2.09005      1.05677     12.22571         0.003278     -0.003783     -0.004161
     -5.85370     -1.32704      7.24172         0.003484      0.006962      0.000202
     -1.75099      5.95619      7.16867        -0.003823     -0.004635     -0.001146
      3.38525      1.20179      3.38115        -0.001225      0.002813     -0.009590
      3.69486      0.89781      6.61251        -0.008332     -0.006463      0.004828
      4.54373      3.39193      6.99089         0.001438     -0.005884     -0.002244
     -4.60378     -1.83951      8.14820         0.003937     -0.009793      0.008902
     -1.87275     -0.24983      8.20183        -0.005412      0.001494      0.000691
     -1.86813     -0.30561     11.36325         0.000651      0.000461     -0.000774
     -0.66458      5.03171      6.38666         0.006529     -0.006446     -0.011957
     -0.60686      1.96242      6.47305        -0.000945      0.003389     -0.006953
     -0.56815      1.96871      3.34251         0.004200      0.004807      0.001761
      0.73153     -1.93558      8.22404        -0.003912     -0.002723      0.015514
      0.75693     -1.94162     11.43926        -0.004305     -0.011968     -0.008339
      0.88229     -4.99708      8.30432        -0.001555     -0.002231      0.005310
      2.09045      0.23485      3.39672        -0.002831      0.010256      0.028474
      4.92811      1.87798      6.46579         0.007054      0.016940     -0.003207
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26586659 eV

  ML energy  without entropy=     -319.26586659  ML energy(sigma->0) =     -319.26586659

      MLFF:  cpu time      0.0118: real time      0.0121
     LOOP+:  cpu time      0.0118: real time      0.0121

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10716967
    alpha smaller than MINROT, no rotation 


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      548  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.46048   -14.14238   -13.44122     1.05026    -1.01873    -0.31471
  in kB     -28.79557   -28.16212   -26.76589     2.09142    -2.02862    -0.62670
  external pressure =      -27.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.56 kB
  Total+kin. 34393.090  371859.346  446313.234  -44942.389  382386.010  -57654.210
  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)
 -----------------------------------------------------------------------------------
      2.12469      0.22841      6.50615        -0.006063      0.005524      0.002205
      0.32629     -4.15612      4.77060        -0.061201     -0.059053     -0.002267
      1.21758     -2.36340      4.80346         0.002867     -0.001144      0.001139
      0.26086     -1.98494      5.16636        -0.004316      0.003664     -0.001502
      1.42703     -2.43773      3.73811         0.001105     -0.003159      0.000172
      1.95994     -2.68029      5.53217        -0.004404      0.001882      0.002476
     -5.02522     -1.76469      9.71738        -0.002899      0.001054      0.004249
     -4.20523     -3.37831      7.78844         0.000809      0.000906     -0.002614
     -3.33799     -0.86524      7.87211         0.010663      0.003512     -0.003357
     -1.75736      0.13254      9.79198         0.000730     -0.005112      0.003803
     -1.74438      1.34431      2.42670        -0.002706      0.000640     -0.002761
     -1.71718      1.12241      7.34630        -0.000505     -0.002724     -0.001651
     -1.04361      1.89795      4.89531         0.001736      0.000218      0.004335
     -0.78774      3.52148      6.96831        -0.000642      0.002601     -0.002176
     -0.73932     -1.33859      7.78629         0.002951     -0.003651     -0.001439
     -0.52655     -1.04484     11.89993        -0.007204      0.006002      0.002643
     -4.46721      1.93417      9.64890         0.060819      0.061086      0.005379
      0.72612     -3.49359      7.69150        -0.002038      0.006477      0.001529
      0.84531      5.57073      6.65999         0.000491      0.001671     -0.002370
      0.77288      1.10208      3.07619         0.000520      0.000092     -0.002175
      0.88167     -1.86682      9.83279         0.000639     -0.000331     -0.005694
      0.87930      1.42715      6.69208         0.003514     -0.003101     -0.000592
      1.47837     -4.92036      9.80478        -0.002046     -0.000805     -0.003489
      1.92749     -1.14822      7.53132         0.002162      0.002345     -0.000040
      1.94901     -0.51398      4.85111         0.000067     -0.000613     -0.008904
     -2.09006      1.05676     12.22551        -0.000256     -0.003374      0.001194
     -5.85353     -1.32757      7.24137         0.001925      0.007594     -0.001813
     -1.75066      5.95579      7.16867        -0.002471     -0.002899     -0.003541
      3.38499      1.20146      3.38166         0.001651      0.001095      0.000432
      3.69500      0.89742      6.61213        -0.002338     -0.002152      0.001276
      4.54348      3.39177      6.99074         0.000208     -0.005668      0.000682
     -4.60374     -1.83969      8.14799         0.004221     -0.006401      0.010108
     -1.87287     -0.24992      8.20160        -0.002558      0.004495      0.001705
     -1.86789     -0.30569     11.36309        -0.001301      0.004872     -0.001997
     -0.66438      5.03150      6.38606         0.007926     -0.008398     -0.003448
     -0.60687      1.96227      6.47278         0.000138     -0.000152     -0.000898
     -0.56800      1.96874      3.34218         0.003907     -0.001556      0.005690
      0.73135     -1.93562      8.22416        -0.005053     -0.004588      0.005150
      0.75689     -1.94184     11.43928        -0.006447     -0.008222     -0.010905
      0.88224     -4.99692      8.30419         0.000559     -0.007779      0.002501
      2.09042      0.23453      3.39613         0.001500      0.007357      0.011744
      4.92819      1.87814      6.46572         0.003340      0.007794     -0.004777
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26525408 eV

  ML energy  without entropy=     -319.26525408  ML energy(sigma->0) =     -319.26525408

      MLFF:  cpu time      0.0116: real time      0.0119
     LOOP+:  cpu time      0.0116: real time      0.0119

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.08636722


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      549  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.43842   -14.13002   -13.44184     1.06499    -1.01531    -0.31550
  in kB     -28.75164   -28.13752   -26.76712     2.12074    -2.02182    -0.62826
  external pressure =      -27.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.58 kB
  Total+kin. 34393.134  371859.370  446313.233  -44942.360  382386.017  -57654.212
  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)
 -----------------------------------------------------------------------------------
      2.12456      0.22845      6.50611        -0.003667      0.005426      0.001733
      0.32639     -4.15649      4.77015        -0.040164     -0.038345     -0.001836
      1.21775     -2.36369      4.80327         0.002953     -0.000542      0.001086
      0.26119     -1.98544      5.16682        -0.004309      0.003809     -0.001446
      1.42665     -2.43751      3.73776         0.000903     -0.003593      0.000729
      1.96057     -2.68075      5.53144        -0.004638      0.001899      0.002548
     -5.02518     -1.76469      9.71751        -0.002121      0.001176      0.002825
     -4.20539     -3.37830      7.78830         0.000212      0.002057     -0.001222
     -3.33791     -0.86522      7.87206         0.008527      0.002478     -0.002749
     -1.75749      0.13252      9.79206         0.000633     -0.003805      0.003291
     -1.74448      1.34425      2.42686        -0.002868      0.000149     -0.003232
     -1.71711      1.12239      7.34633        -0.001304     -0.002764     -0.000557
     -1.04373      1.89819      4.89542         0.001694     -0.000227      0.004742
     -0.78784      3.52155      6.96840        -0.000464      0.001210     -0.000648
     -0.73935     -1.33863      7.78651         0.004022     -0.004074     -0.002150
     -0.52664     -1.04482     11.89984        -0.006429      0.005545      0.002865
     -4.46720      1.93426      9.64839         0.040067      0.040549      0.004879
      0.72624     -3.49361      7.69167        -0.002530      0.006045     -0.000166
      0.84524      5.57077      6.66011         0.000968      0.002072     -0.001616
      0.77283      1.10221      3.07638         0.002548     -0.001291     -0.002220
      0.88190     -1.86676      9.83281         0.000252     -0.000171     -0.007588
      0.87924      1.42721      6.69197         0.004614     -0.003073      0.000131
      1.47840     -4.92038      9.80478        -0.001743     -0.001431     -0.000611
      1.92745     -1.14820      7.53122         0.002234      0.002583     -0.000325
      1.94896     -0.51404      4.85111         0.000474      0.000296     -0.011017
     -2.09006      1.05673     12.22563         0.000929     -0.003937     -0.000264
     -5.85360     -1.32738      7.24150         0.002488      0.007226     -0.001093
     -1.75076      5.95596      7.16859        -0.002675     -0.003322     -0.003457
      3.38504      1.20147      3.38173        -0.000185      0.000189     -0.000054
      3.69491      0.89755      6.61215        -0.005043     -0.004061      0.001061
      4.54356      3.39182      6.99079         0.000504     -0.005888     -0.000464
     -4.60375     -1.83961      8.14806         0.004147     -0.007582      0.009516
     -1.87284     -0.24989      8.20169        -0.003749      0.003451      0.001350
     -1.86798     -0.30565     11.36314        -0.000549      0.003430     -0.001667
     -0.66443      5.03155      6.38625         0.007724     -0.008136     -0.007102
     -0.60690      1.96233      6.47289        -0.000834      0.001414     -0.003023
     -0.56810      1.96875      3.34231         0.003345      0.001205      0.004303
      0.73140     -1.93564      8.22411        -0.004964     -0.004288      0.009051
      0.75690     -1.94176     11.43927        -0.005726     -0.009626     -0.009976
      0.88228     -4.99698      8.30424         0.000115     -0.005453      0.003536
      2.09042      0.23461      3.39612        -0.000292      0.007953      0.015144
      4.92817      1.87809      6.46574         0.004902      0.011448     -0.004307
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26526034 eV

  ML energy  without entropy=     -319.26526034  ML energy(sigma->0) =     -319.26526034

      MLFF:  cpu time      0.0099: real time      0.0166
     LOOP+:  cpu time      0.0099: real time      0.0166

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.05721336


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      550  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.46648   -14.15806   -13.45928     1.03090    -1.03265    -0.32065
  in kB     -28.80751   -28.19335   -26.80184     2.05286    -2.05635    -0.63852
  external pressure =      -27.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.53 kB
  Total+kin. 34393.078  371859.314  446313.198  -44942.428  382385.983  -57654.222
  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)
 -----------------------------------------------------------------------------------
      2.12456      0.22842      6.50548        -0.003650      0.004799     -0.006297
      0.32709     -4.15339      4.77066        -0.028031      0.005412      0.003877
      1.21454     -2.37167      4.80297        -0.040510     -0.099560      0.000951
      0.26117     -1.98548      5.16674        -0.004745      0.005502     -0.001495
      1.42663     -2.43768      3.73747        -0.000171     -0.006852     -0.001833
      1.96040     -2.68121      5.53145        -0.007064     -0.002391      0.003019
     -5.02517     -1.76464      9.71754        -0.001926      0.001935      0.003118
     -4.20541     -3.37826      7.78829         0.000073      0.002451     -0.001442
     -3.33797     -0.86508      7.87214         0.007941      0.003787     -0.001997
     -1.75757      0.13265      9.79207         0.000098     -0.002723      0.003352
     -1.74446      1.34430      2.42686        -0.002617      0.000693     -0.003172
     -1.71723      1.12252      7.34644        -0.002630     -0.001504      0.000597
     -1.04374      1.89818      4.89541         0.001558     -0.000327      0.004685
     -0.78794      3.52154      6.96842        -0.001450      0.001126     -0.000617
     -0.73938     -1.33866      7.78651         0.003774     -0.004645     -0.002470
     -0.52662     -1.04481     11.89984        -0.006176      0.005647      0.002874
     -4.46524      1.93594      9.64851         0.063662      0.058248      0.004190
      0.72629     -3.49357      7.69145        -0.001899      0.006470     -0.002385
      0.84525      5.57075      6.66010         0.001162      0.001868     -0.001869
      0.77282      1.10237      3.07595         0.002673      0.000354     -0.007168
      0.88189     -1.86677      9.83281         0.000093     -0.000291     -0.007552
      0.87922      1.42734      6.69233         0.004263     -0.001594      0.004241
      1.47844     -4.92033      9.80477        -0.001382     -0.000855     -0.000873
      1.92745     -1.14820      7.53119         0.002294      0.002079     -0.001314
      1.94961     -0.51158      4.85132         0.009178      0.029687     -0.008993
     -2.09004      1.05682     12.22551         0.001335     -0.002963     -0.001730
     -5.85359     -1.32735      7.24152         0.002599      0.007612     -0.000916
     -1.75084      5.95590      7.16882        -0.003374     -0.003677     -0.001377
      3.38518      1.20177      3.38104         0.001284      0.004123     -0.008953
      3.69500      0.89761      6.61248        -0.003934     -0.003343      0.005157
      4.54360      3.39185      6.99080         0.000947     -0.005505     -0.000373
     -4.60376     -1.83963      8.14809         0.004089     -0.007849      0.009830
     -1.87281     -0.24988      8.20169        -0.003412      0.003343      0.001277
     -1.86798     -0.30568     11.36317        -0.000483      0.002984     -0.001316
     -0.66451      5.03163      6.38636         0.006787     -0.007254     -0.005829
     -0.60680      1.96231      6.47287         0.000327      0.001163     -0.003147
     -0.56798      1.96869      3.34229         0.004823      0.000460      0.004093
      0.73147     -1.93555      8.22412        -0.004208     -0.003318      0.009094
      0.75692     -1.94176     11.43928        -0.005511     -0.009693     -0.009839
      0.88223     -4.99699      8.30424        -0.000418     -0.005697      0.003516
      2.09044      0.23475      3.39675         0.000109      0.009343      0.023095
      4.92814      1.87806      6.46577         0.004522      0.010955     -0.004007
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26588639 eV

  ML energy  without entropy=     -319.26588639  ML energy(sigma->0) =     -319.26588639

      MLFF:  cpu time      0.0106: real time      0.0130
     LOOP+:  cpu time      0.0106: real time      0.0130

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10749058
    curvature along the dimer direction:  -12.6031
    trial alpha (deg):    2.2090


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      551  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.48673   -14.17727   -13.46224     1.00771    -1.03353    -0.32168
  in kB     -28.84783   -28.23161   -26.80775     2.00668    -2.05809    -0.64058
  external pressure =      -27.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 283984.13 kB
  total pressure  = 283956.17 kB
  Total+kin. 31260.429  380877.058  439731.020  -34894.790  385042.412  -46392.535
  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)
 -----------------------------------------------------------------------------------
      2.12456      0.22841      6.50548        -0.003715      0.004646     -0.006704
      0.32722     -4.15321      4.77064        -0.056713     -0.022400      0.004000
      1.21442     -2.37160      4.80311        -0.035126     -0.102126     -0.006749
      0.26116     -1.98539      5.16678        -0.008452      0.006754      0.000193
      1.42660     -2.43772      3.73751        -0.001222     -0.005960      0.002099
      1.96039     -2.68115      5.53146        -0.007258     -0.002435      0.003926
     -5.02517     -1.76463      9.71753        -0.001910      0.001776      0.003068
     -4.20541     -3.37826      7.78829         0.000035      0.002355     -0.001412
     -3.33796     -0.86510      7.87213         0.008123      0.003928     -0.002012
     -1.75755      0.13263      9.79206         0.000174     -0.002642      0.003298
     -1.74446      1.34430      2.42686        -0.002581      0.000676     -0.003146
     -1.71722      1.12250      7.34643        -0.002695     -0.001338      0.000697
     -1.04374      1.89818      4.89542         0.001497     -0.000285      0.004817
     -0.78793      3.52155      6.96841        -0.001650      0.000955     -0.000338
     -0.73938     -1.33867      7.78650         0.003686     -0.004556     -0.002478
     -0.52662     -1.04481     11.89984        -0.006178      0.005674      0.002890
     -4.46528      1.93580      9.64842         0.091878      0.085978      0.004792
      0.72629     -3.49357      7.69147        -0.001851      0.006478     -0.002636
      0.84525      5.57075      6.66009         0.001276      0.001870     -0.001844
      0.77283      1.10236      3.07597         0.002241      0.000599     -0.007122
      0.88189     -1.86677      9.83281         0.000090     -0.000232     -0.007564
      0.87921      1.42733      6.69231         0.004220     -0.001586      0.004271
      1.47843     -4.92033      9.80476        -0.001361     -0.000895     -0.000902
      1.92745     -1.14822      7.53117         0.002240      0.002152     -0.001150
      1.94963     -0.51164      4.85130         0.009259      0.030678     -0.008202
     -2.09004      1.05682     12.22551         0.001369     -0.002876     -0.001810
     -5.85359     -1.32735      7.24152         0.002578      0.007558     -0.000958
     -1.75083      5.95591      7.16879        -0.003502     -0.003940     -0.001271
      3.38517      1.20178      3.38103         0.001723      0.004268     -0.008815
      3.69500      0.89761      6.61248        -0.003984     -0.003393      0.005179
      4.54360      3.39185      6.99080         0.000964     -0.005531     -0.000399
     -4.60376     -1.83963      8.14809         0.004054     -0.007894      0.009860
     -1.87281     -0.24989      8.20169        -0.003487      0.003168      0.001256
     -1.86798     -0.30568     11.36317        -0.000561      0.002781     -0.001301
     -0.66451      5.03163      6.38636         0.006865     -0.006868     -0.006079
     -0.60680      1.96231      6.47288         0.000609      0.000868     -0.003531
     -0.56798      1.96869      3.34229         0.005104      0.000357      0.003995
      0.73146     -1.93556      8.22412        -0.004053     -0.003212      0.009230
      0.75692     -1.94176     11.43928        -0.005468     -0.009709     -0.009837
      0.88223     -4.99699      8.30424        -0.000827     -0.005973      0.003646
      2.09045      0.23473      3.39675         0.000069      0.009270      0.023011
      4.92814      1.87805      6.46576         0.004542      0.011061     -0.003968
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26586221 eV

  ML energy  without entropy=     -319.26586221  ML energy(sigma->0) =     -319.26586221

      MLFF:  cpu time      0.0107: real time      0.0127
     LOOP+:  cpu time      0.0107: real time      0.0127

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.12592357
    alpha smaller than MINROT, no rotation 


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      552  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.47757   -14.14001   -13.43440     1.04934    -1.02593    -0.30988
  in kB     -28.82960   -28.15740   -26.75230     2.08959    -2.04297    -0.61707
  external pressure =      -27.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.55 kB
  Total+kin. 34393.056  371859.350  446313.248  -44942.391  382385.996  -57654.200
  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)
 -----------------------------------------------------------------------------------
      2.12489      0.22835      6.50621        -0.009532      0.004657      0.002922
      0.32599     -4.15565      4.77131        -0.063676     -0.061741     -0.002212
      1.21732     -2.36292      4.80378         0.001587     -0.001186      0.000986
      0.26030     -1.98413      5.16562        -0.003549      0.003128     -0.001862
      1.42765     -2.43808      3.73866         0.001438     -0.002537     -0.000647
      1.95890     -2.67956      5.53335        -0.003669      0.001582      0.002653
     -5.02529     -1.76469      9.71718        -0.004094      0.000728      0.005848
     -4.20498     -3.37831      7.78865         0.001933     -0.001782     -0.004700
     -3.33809     -0.86525      7.87217         0.012267      0.004096     -0.004054
     -1.75714      0.13254      9.79186         0.000821     -0.006934      0.003899
     -1.74423      1.34440      2.42643        -0.001464      0.001899     -0.001247
     -1.71730      1.12244      7.34624         0.001157     -0.002047     -0.003769
     -1.04340      1.89756      4.89514         0.001743      0.000972      0.002723
     -0.78758      3.52136      6.96817        -0.000653      0.003947     -0.004703
     -0.73925     -1.33854      7.78592         0.000068     -0.002012      0.000057
     -0.52644     -1.04484     11.90009        -0.006897      0.005481      0.001904
     -4.46709      1.93415      9.64974         0.062991      0.063527      0.005370
      0.72593     -3.49354      7.69123        -0.001128      0.005199      0.004713
      0.84543      5.57068      6.65980        -0.000232      0.000833     -0.003685
      0.77297      1.10187      3.07587        -0.003536      0.003024     -0.001935
      0.88129     -1.86692      9.83274         0.001280     -0.000713     -0.000646
      0.87942      1.42703      6.69226         0.000305     -0.002229     -0.001919
      1.47831     -4.92033      9.80478        -0.002217      0.000381     -0.008149
      1.92757     -1.14825      7.53148         0.001035      0.001323      0.001025
      1.94908     -0.51388      4.85107        -0.000805     -0.002727     -0.003348
     -2.09004      1.05680     12.22532        -0.002566     -0.001726      0.004072
     -5.85340     -1.32785      7.24116         0.000508      0.007026     -0.003091
     -1.75050      5.95550      7.16877        -0.001518     -0.001434     -0.002953
      3.38490      1.20144      3.38154         0.004926      0.002890      0.001335
      3.69512      0.89721      6.61210         0.004035      0.002529      0.001278
      4.54335      3.39168      6.99065        -0.000542     -0.004092      0.002619
     -4.60371     -1.83983      8.14791         0.003939     -0.002537      0.009535
     -1.87295     -0.24996      8.20147         0.000952      0.005363      0.002246
     -1.86774     -0.30575     11.36301        -0.002703      0.006774     -0.002344
     -0.66428      5.03139      6.38574         0.007002     -0.007011      0.004306
     -0.60682      1.96216      6.47260         0.002261     -0.003160      0.003796
     -0.56782      1.96872      3.34198         0.004285     -0.006655      0.007105
      0.73127     -1.93561      8.22426        -0.003908     -0.003868     -0.003847
      0.75685     -1.94201     11.43927        -0.006947     -0.003886     -0.010798
      0.88218     -4.99685      8.30412         0.001290     -0.010407     -0.000354
      2.09041      0.23445      3.39621         0.004818      0.004481      0.002918
      4.92824      1.87825      6.46568        -0.001006     -0.001157     -0.005047
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26526572 eV

  ML energy  without entropy=     -319.26526572  ML energy(sigma->0) =     -319.26526572

      MLFF:  cpu time      0.0099: real time      0.0187
     LOOP+:  cpu time      0.0099: real time      0.0187

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.08962348


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      553  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.46216   -14.13607   -13.43730     1.05549    -1.02176    -0.31209
  in kB     -28.79891   -28.14956   -26.75808     2.10183    -2.03466    -0.62147
  external pressure =      -27.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.56 kB
  Total+kin. 34393.086  371859.358  446313.242  -44942.379  382386.004  -57654.205
  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)
 -----------------------------------------------------------------------------------
      2.12476      0.22839      6.50617        -0.007226      0.004959      0.002455
      0.32615     -4.15598      4.77085        -0.054431     -0.052533     -0.002066
      1.21749     -2.36322      4.80358         0.002124     -0.000932      0.001027
      0.26065     -1.98465      5.16609        -0.003859      0.003400     -0.001694
      1.42725     -2.43786      3.73831         0.001230     -0.002953     -0.000120
      1.95956     -2.68002      5.53260        -0.004041      0.001703      0.002621
     -5.02525     -1.76469      9.71731        -0.003318      0.000904      0.004659
     -4.20514     -3.37831      7.78851         0.001256     -0.000272     -0.003333
     -3.33802     -0.86524      7.87213         0.010797      0.003460     -0.003541
     -1.75728      0.13254      9.79194         0.000747     -0.005703      0.003661
     -1.74433      1.34434      2.42660        -0.002016      0.001211     -0.002028
     -1.71722      1.12242      7.34627         0.000190     -0.002329     -0.002506
     -1.04353      1.89781      4.89525         0.001723      0.000501      0.003517
     -0.78769      3.52144      6.96826        -0.000578      0.002871     -0.003109
     -0.73929     -1.33858      7.78615         0.001621     -0.002822     -0.000811
     -0.52652     -1.04483     11.89999        -0.006713      0.005506      0.002282
     -4.46713      1.93420      9.64921         0.053978      0.054484      0.005179
      0.72605     -3.49357      7.69140        -0.001680      0.005531      0.002794
      0.84535      5.57071      6.65992         0.000239      0.001320     -0.002872
      0.77291      1.10200      3.07607        -0.001145      0.001328     -0.002047
      0.88153     -1.86686      9.83277         0.000876     -0.000500     -0.003377
      0.87935      1.42710      6.69214         0.001999     -0.002561     -0.001113
      1.47835     -4.92035      9.80478        -0.002031     -0.000332     -0.005186
      1.92752     -1.14823      7.53138         0.001506      0.001818      0.000494
      1.94903     -0.51394      4.85109        -0.000302     -0.001539     -0.006365
     -2.09005      1.05677     12.22544        -0.001193     -0.002595      0.002368
     -5.85348     -1.32767      7.24130         0.001287      0.007105     -0.002305
     -1.75061      5.95568      7.16870        -0.001973     -0.002176     -0.003150
      3.38496      1.20145      3.38162         0.002917      0.001828      0.000789
      3.69504      0.89734      6.61212         0.000466     -0.000062      0.001193
      4.54344      3.39173      6.99070        -0.000130     -0.004798      0.001406
     -4.60373     -1.83974      8.14797         0.004021     -0.004521      0.009528
     -1.87290     -0.24993      8.20155        -0.000896      0.004611      0.001893
     -1.86783     -0.30571     11.36306        -0.001856      0.005459     -0.002078
     -0.66434      5.03145      6.38594         0.007286     -0.007454     -0.000180
     -0.60685      1.96223      6.47272         0.001045     -0.001362      0.001115
     -0.56793      1.96873      3.34211         0.003916     -0.003565      0.006004
      0.73132     -1.93562      8.22420        -0.004322     -0.004033      0.001225
      0.75687     -1.94191     11.43927        -0.006467     -0.006143     -0.010475
      0.88222     -4.99690      8.30417         0.000828     -0.008460      0.001175
      2.09041      0.23451      3.39618         0.002809      0.005845      0.007726
      4.92822      1.87819      6.46570         0.001315      0.003800     -0.004756
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26526935 eV

  ML energy  without entropy=     -319.26526935  ML energy(sigma->0) =     -319.26526935

      MLFF:  cpu time      0.0113: real time      0.0125
     LOOP+:  cpu time      0.0113: real time      0.0125

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.07686960


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      554  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.49025   -14.16429   -13.45461     1.02133    -1.03911    -0.31727
  in kB     -28.85485   -28.20575   -26.79254     2.03380    -2.06920    -0.63179
  external pressure =      -27.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.51 kB
  Total+kin. 34393.031  371859.302  446313.208  -44942.447  382385.970  -57654.215
  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)
 -----------------------------------------------------------------------------------
      2.12476      0.22836      6.50555        -0.007208      0.004327     -0.005591
      0.32684     -4.15288      4.77136        -0.042342     -0.008892      0.003635
      1.21429     -2.37119      4.80327        -0.041446     -0.099964      0.001053
      0.26063     -1.98468      5.16601        -0.004259      0.005075     -0.001763
      1.42724     -2.43802      3.73802         0.000185     -0.006214     -0.002788
      1.95939     -2.68049      5.53261        -0.006447     -0.002565      0.003090
     -5.02524     -1.76464      9.71734        -0.003122      0.001663      0.004954
     -4.20516     -3.37827      7.78851         0.001118      0.000121     -0.003554
     -3.33808     -0.86510      7.87220         0.010211      0.004765     -0.002790
     -1.75736      0.13266      9.79195         0.000214     -0.004624      0.003722
     -1.74431      1.34439      2.42661        -0.001766      0.001756     -0.001969
     -1.71734      1.12254      7.34638        -0.001135     -0.001073     -0.001353
     -1.04354      1.89780      4.89525         0.001587      0.000401      0.003460
     -0.78778      3.52143      6.96827        -0.001565      0.002788     -0.003078
     -0.73932     -1.33860      7.78615         0.001375     -0.003397     -0.001134
     -0.52650     -1.04482     11.89999        -0.006460      0.005608      0.002292
     -4.46517      1.93587      9.64933         0.077622      0.072323      0.004496
      0.72611     -3.49353      7.69118        -0.001048      0.005958      0.000580
      0.84536      5.57070      6.65991         0.000434      0.001116     -0.003125
      0.77291      1.10216      3.07565        -0.001013      0.002968     -0.006997
      0.88152     -1.86687      9.83277         0.000716     -0.000621     -0.003342
      0.87932      1.42723      6.69250         0.001641     -0.001079      0.002998
      1.47838     -4.92030      9.80476        -0.001669      0.000246     -0.005448
      1.92752     -1.14823      7.53134         0.001564      0.001307     -0.000499
      1.94968     -0.51148      4.85129         0.008409      0.027843     -0.004325
     -2.09002      1.05686     12.22531        -0.000785     -0.001621      0.000903
     -5.85347     -1.32764      7.24131         0.001398      0.007490     -0.002129
     -1.75068      5.95562      7.16892        -0.002669     -0.002537     -0.001081
      3.38510      1.20175      3.38093         0.004391      0.005768     -0.008118
      3.69513      0.89740      6.61245         0.001578      0.000658      0.005292
      4.54347      3.39177      6.99071         0.000314     -0.004416      0.001497
     -4.60373     -1.83976      8.14800         0.003963     -0.004785      0.009842
     -1.87288     -0.24992      8.20155        -0.000560      0.004506      0.001820
     -1.86784     -0.30574     11.36309        -0.001791      0.005015     -0.001728
     -0.66442      5.03153      6.38605         0.006347     -0.006573      0.001095
     -0.60675      1.96220      6.47270         0.002214     -0.001610      0.000989
     -0.56781      1.96868      3.34209         0.005397     -0.004312      0.005792
      0.73138     -1.93553      8.22421        -0.003567     -0.003061      0.001267
      0.75688     -1.94192     11.43928        -0.006252     -0.006210     -0.010338
      0.88217     -4.99691      8.30417         0.000290     -0.008708      0.001154
      2.09044      0.23465      3.39681         0.003207      0.007256      0.015673
      4.92819      1.87815      6.46573         0.000931      0.003304     -0.004455
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26589003 eV

  ML energy  without entropy=     -319.26589003  ML energy(sigma->0) =     -319.26589003

      MLFF:  cpu time      0.0111: real time      0.0122
     LOOP+:  cpu time      0.0111: real time      0.0122

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10822066
    curvature along the dimer direction:  -12.6067
    trial alpha (deg):    2.1988


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      555  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.50956   -14.18292   -13.45793     0.99870    -1.03995    -0.31824
  in kB     -28.89329   -28.24286   -26.79916     1.98874    -2.07088    -0.63371
  external pressure =      -27.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284022.98 kB
  total pressure  = 283995.01 kB
  Total+kin. 31172.745  381240.599  439571.673  -34529.727  385154.825  -46005.242
  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)
 -----------------------------------------------------------------------------------
      2.12476      0.22835      6.50554        -0.007275      0.004176     -0.005982
      0.32697     -4.15270      4.77133        -0.070207     -0.035904      0.003807
      1.21416     -2.37113      4.80343        -0.035751     -0.102625     -0.007209
      0.26062     -1.98460      5.16605        -0.008175      0.006407      0.000022
      1.42721     -2.43807      3.73806        -0.000956     -0.005298      0.001515
      1.95938     -2.68042      5.53262        -0.006632     -0.002626      0.004050
     -5.02523     -1.76463      9.71733        -0.003105      0.001506      0.004900
     -4.20516     -3.37827      7.78850         0.001080      0.000024     -0.003523
     -3.33807     -0.86512      7.87220         0.010396      0.004910     -0.002804
     -1.75734      0.13264      9.79195         0.000286     -0.004541      0.003664
     -1.74431      1.34439      2.42660        -0.001725      0.001739     -0.001939
     -1.71733      1.12253      7.34637        -0.001197     -0.000900     -0.001257
     -1.04354      1.89780      4.89525         0.001529      0.000442      0.003589
     -0.78777      3.52143      6.96827        -0.001762      0.002614     -0.002799
     -0.73932     -1.33861      7.78614         0.001278     -0.003300     -0.001139
     -0.52650     -1.04482     11.89999        -0.006463      0.005636      0.002307
     -4.46521      1.93574      9.64924         0.105013      0.099259      0.005065
      0.72611     -3.49353      7.69120        -0.001003      0.005960      0.000334
      0.84537      5.57070      6.65991         0.000547      0.001118     -0.003100
      0.77292      1.10215      3.07566        -0.001466      0.003227     -0.006954
      0.88152     -1.86687      9.83277         0.000713     -0.000561     -0.003350
      0.87932      1.42723      6.69249         0.001621     -0.001081      0.003029
      1.47838     -4.92030      9.80476        -0.001651      0.000203     -0.005477
      1.92752     -1.14825      7.53132         0.001517      0.001393     -0.000338
      1.94970     -0.51155      4.85127         0.008483      0.028851     -0.003562
     -2.09002      1.05685     12.22532        -0.000753     -0.001534      0.000823
     -5.85347     -1.32764      7.24131         0.001377      0.007438     -0.002169
     -1.75067      5.95564      7.16889        -0.002809     -0.002774     -0.000949
      3.38509      1.20176      3.38092         0.004814      0.005905     -0.007979
      3.69513      0.89740      6.61245         0.001515      0.000600      0.005315
      4.54347      3.39176      6.99071         0.000331     -0.004442      0.001470
     -4.60373     -1.83976      8.14800         0.003925     -0.004837      0.009875
     -1.87288     -0.24993      8.20155        -0.000629      0.004324      0.001796
     -1.86783     -0.30574     11.36309        -0.001869      0.004808     -0.001709
     -0.66442      5.03153      6.38604         0.006437     -0.006188      0.000837
     -0.60675      1.96220      6.47270         0.002473     -0.001905      0.000607
     -0.56781      1.96868      3.34209         0.005671     -0.004412      0.005695
      0.73138     -1.93554      8.22421        -0.003412     -0.002961      0.001403
      0.75689     -1.94192     11.43928        -0.006211     -0.006229     -0.010337
      0.88217     -4.99691      8.30417        -0.000100     -0.008970      0.001286
      2.09044      0.23464      3.39681         0.003182      0.007127      0.015607
      4.92819      1.87815      6.46573         0.000963      0.003420     -0.004419
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26585984 eV

  ML energy  without entropy=     -319.26585984  ML energy(sigma->0) =     -319.26585984

      MLFF:  cpu time      0.0110: real time      0.0125
     LOOP+:  cpu time      0.0110: real time      0.0125

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.14458796
    alpha smaller than MINROT, no rotation 


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      556  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.37952   -14.02753   -13.41599     1.16612    -1.03352    -0.29988
  in kB     -28.63434   -27.93342   -26.71564     2.32213    -2.05809    -0.59716
  external pressure =      -27.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.70 kB
  Total+kin. 34393.251  371859.574  446313.284  -44942.158  382385.981  -57654.180
  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)
 -----------------------------------------------------------------------------------
      2.12497      0.22836      6.50630        -0.008691      0.001524      0.003548
      0.32504     -4.15587      4.77192         0.087913      0.086472      0.001310
      1.21711     -2.36252      4.80407        -0.002337      0.002745     -0.000120
      0.25975     -1.98335      5.16492        -0.000696      0.001703     -0.003000
      1.42822     -2.43844      3.73917         0.001485     -0.002580     -0.000676
      1.95791     -2.67887      5.53445        -0.002118      0.000054      0.003542
     -5.02539     -1.76468      9.71705        -0.004480      0.000440      0.005710
     -4.20473     -3.37832      7.78880         0.002959     -0.005435     -0.005277
     -3.33804     -0.86522      7.87219         0.006945      0.001025     -0.003483
     -1.75694      0.13248      9.79180         0.000539     -0.006882      0.001365
     -1.74412      1.34450      2.42616         0.001769      0.003800      0.001703
     -1.71740      1.12243      7.34615         0.003238     -0.000132     -0.005722
     -1.04320      1.89722      4.89503         0.001784      0.001464      0.000915
     -0.78745      3.52129      6.96799         0.000385      0.000175     -0.006322
     -0.73918     -1.33853      7.78558        -0.004884      0.001976      0.002134
     -0.52643     -1.04477     11.90026        -0.002845      0.001969      0.000192
     -4.46630      1.93483      9.65056        -0.088187     -0.084867      0.001464
      0.72574     -3.49343      7.69102        -0.000129     -0.002970      0.008288
      0.84553      5.57065      6.65959         0.000045      0.000309     -0.004721
      0.77304      1.10169      3.07556        -0.004530      0.004345     -0.001205
      0.88095     -1.86702      9.83265         0.001615     -0.001132      0.004321
      0.87954      1.42690      6.69240        -0.004845      0.000633     -0.002987
      1.47823     -4.92030      9.80470        -0.001414      0.001501     -0.009738
      1.92766     -1.14825      7.53163        -0.001904     -0.000317      0.002852
      1.94914     -0.51381      4.85096        -0.002063     -0.005927      0.005428
     -2.09004      1.05680     12.22517        -0.004516      0.000340      0.006208
     -5.85328     -1.32802      7.24094        -0.001289      0.003315     -0.003744
     -1.75039      5.95522      7.16883         0.000860      0.002179     -0.000504
      3.38487      1.20145      3.38145         0.005937      0.003740      0.002103
      3.69524      0.89702      6.61209         0.008750      0.006728      0.000489
      4.54324      3.39153      6.99058        -0.001746      0.000159      0.003800
     -4.60363     -1.84001      8.14795         0.002449      0.004973      0.003812
     -1.87302     -0.24994      8.20136         0.008020      0.003536      0.002504
     -1.86763     -0.30573     11.36290        -0.003867      0.006082     -0.001148
     -0.66410      5.03120      6.38545         0.002367     -0.000283      0.013199
     -0.60676      1.96204      6.47245         0.003649     -0.004758      0.009016
     -0.56761      1.96866      3.34187         0.001144     -0.009648      0.005001
      0.73113     -1.93564      8.22436         0.000038     -0.000312     -0.014705
      0.75673     -1.94224     11.43913        -0.005024      0.004182     -0.004217
      0.88214     -4.99689      8.30408         0.002089     -0.006084     -0.005352
      2.09045      0.23444      3.39637         0.006860     -0.001830     -0.011648
      4.92830      1.87839      6.46558        -0.005276     -0.012213     -0.004332
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26524819 eV

  ML energy  without entropy=     -319.26524819  ML energy(sigma->0) =     -319.26524819

      MLFF:  cpu time      0.0099: real time      0.0196
     LOOP+:  cpu time      0.0099: real time      0.0196

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.12332031


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      557  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.42536   -14.08785   -13.42776     1.10466    -1.02699    -0.30665
  in kB     -28.72563   -28.05354   -26.73908     2.19973    -2.04508    -0.61064
  external pressure =      -27.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.62 kB
  Total+kin. 34393.160  371859.454  446313.261  -44942.281  382385.994  -57654.194
  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)
 -----------------------------------------------------------------------------------
      2.12486      0.22838      6.50623        -0.007878      0.003429      0.002941
      0.32565     -4.15593      4.77133         0.008812      0.009172     -0.000559
      1.21732     -2.36291      4.80380         0.000136      0.000703      0.000519
      0.26025     -1.98407      5.16557        -0.002465      0.002648     -0.002271
      1.42769     -2.43812      3.73869         0.001348     -0.002786     -0.000384
      1.95882     -2.67951      5.53342        -0.003171      0.000966      0.003043
     -5.02531     -1.76468      9.71719        -0.003835      0.000697      0.005127
     -4.20496     -3.37831      7.78864         0.002014     -0.002570     -0.004199
     -3.33803     -0.86523      7.87216         0.009082      0.002376     -0.003515
     -1.75713      0.13251      9.79188         0.000653     -0.006227      0.002639
     -1.74424      1.34441      2.42640        -0.000331      0.002363     -0.000367
     -1.71730      1.12243      7.34622         0.001547     -0.001351     -0.003938
     -1.04338      1.89755      4.89515         0.001750      0.000930      0.002359
     -0.78758      3.52137      6.96814        -0.000149      0.001671     -0.004540
     -0.73924     -1.33856      7.78589        -0.001276     -0.000685      0.000500
     -0.52648     -1.04481     11.90011        -0.004991      0.003932      0.001352
     -4.46676      1.93448      9.64981        -0.009188     -0.007372      0.003518
      0.72592     -3.49351      7.69123        -0.000990      0.001745      0.005241
      0.84543      5.57069      6.65977         0.000153      0.000870     -0.003694
      0.77297      1.10186      3.07584        -0.002652      0.002672     -0.001672
      0.88127     -1.86693      9.83272         0.001205     -0.000781      0.000048
      0.87943      1.42701      6.69226        -0.001048     -0.001139     -0.001947
      1.47829     -4.92033      9.80474        -0.001756      0.000484     -0.007213
      1.92758     -1.14824      7.53149        -0.000013      0.000868      0.001544
      1.94908     -0.51388      4.85103        -0.001086     -0.003490     -0.001117
     -2.09004      1.05678     12.22532        -0.002672     -0.001288      0.004078
     -5.85339     -1.32782      7.24114         0.000140      0.005418     -0.002946
     -1.75051      5.95548      7.16876        -0.000712     -0.000236     -0.001970
      3.38492      1.20145      3.38154         0.004262      0.002679      0.001375
      3.69513      0.89720      6.61211         0.004155      0.002961      0.000880
      4.54335      3.39164      6.99065        -0.000849     -0.002593      0.002471
     -4.60368     -1.83986      8.14796         0.003321     -0.000296      0.006983
     -1.87296     -0.24993      8.20147         0.003074      0.004131      0.002165
     -1.86774     -0.30572     11.36299        -0.002751      0.005736     -0.001663
     -0.66424      5.03134      6.38572         0.005095     -0.004262      0.005776
     -0.60681      1.96215      6.47260         0.002205     -0.002875      0.004632
     -0.56779      1.96870      3.34200         0.002681     -0.006273      0.005557
      0.73124     -1.93563      8.22427        -0.002379     -0.002376     -0.005866
      0.75681     -1.94206     11.43921        -0.005824     -0.001547     -0.007689
      0.88218     -4.99689      8.30413         0.001390     -0.007401     -0.001730
      2.09043      0.23448      3.39626         0.004613      0.002424     -0.000898
      4.92825      1.87828      6.46565        -0.001621     -0.003327     -0.004567
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26530889 eV

  ML energy  without entropy=     -319.26530889  ML energy(sigma->0) =     -319.26530889

      MLFF:  cpu time      0.0118: real time      0.0121
     LOOP+:  cpu time      0.0118: real time      0.0121

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.01273200


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      558  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.45360   -14.11589   -13.44497     1.07055    -1.04433    -0.31183
  in kB     -28.78188   -28.10938   -26.77336     2.13182    -2.07960    -0.62095
  external pressure =      -27.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.58 kB
  Total+kin. 34393.103  371859.398  446313.227  -44942.349  382385.959  -57654.204
  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)
 -----------------------------------------------------------------------------------
      2.12485      0.22834      6.50560        -0.007865      0.002791     -0.005123
      0.32635     -4.15283      4.77184         0.020774      0.052838      0.005171
      1.21412     -2.37088      4.80349        -0.043481     -0.098248      0.000664
      0.26023     -1.98411      5.16549        -0.002836      0.004292     -0.002359
      1.42767     -2.43828      3.73840         0.000319     -0.006051     -0.003124
      1.95866     -2.67997      5.53344        -0.005564     -0.003286      0.003510
     -5.02530     -1.76463      9.71722        -0.003638      0.001457      0.005421
     -4.20498     -3.37827      7.78864         0.001875     -0.002177     -0.004420
     -3.33809     -0.86509      7.87223         0.008496      0.003680     -0.002764
     -1.75720      0.13263      9.79189         0.000119     -0.005146      0.002701
     -1.74422      1.34446      2.42641        -0.000082      0.002909     -0.000308
     -1.71742      1.12255      7.34632         0.000221     -0.000095     -0.002783
     -1.04339      1.89754      4.89515         0.001613      0.000830      0.002302
     -0.78768      3.52136      6.96815        -0.001132      0.001589     -0.004513
     -0.73927     -1.33858      7.78590        -0.001523     -0.001259      0.000177
     -0.52646     -1.04480     11.90010        -0.004738      0.004034      0.001362
     -4.46480      1.93615      9.64993         0.014564      0.010386      0.002800
      0.72597     -3.49346      7.69101        -0.000359      0.002173      0.003025
      0.84544      5.57067      6.65976         0.000349      0.000666     -0.003949
      0.77297      1.10202      3.07542        -0.002517      0.004309     -0.006623
      0.88126     -1.86694      9.83272         0.001045     -0.000903      0.000082
      0.87941      1.42714      6.69261        -0.001408      0.000343      0.002165
      1.47833     -4.92028      9.80473        -0.001394      0.001062     -0.007474
      1.92758     -1.14824      7.53145         0.000046      0.000353      0.000552
      1.94972     -0.51142      4.85124         0.007627      0.025876      0.000947
     -2.09002      1.05687     12.22519        -0.002265     -0.000313      0.002611
     -5.85338     -1.32779      7.24115         0.000251      0.005803     -0.002770
     -1.75059      5.95542      7.16898        -0.001403     -0.000604      0.000083
      3.38506      1.20175      3.38085         0.005737      0.006621     -0.007539
      3.69522      0.89726      6.61244         0.005270      0.003682      0.004980
      4.54338      3.39168      6.99066        -0.000404     -0.002211      0.002562
     -4.60369     -1.83988      8.14799         0.003264     -0.000558      0.007298
     -1.87293     -0.24993      8.20147         0.003410      0.004026      0.002090
     -1.86774     -0.30575     11.36302        -0.002684      0.005291     -0.001313
     -0.66432      5.03142      6.38583         0.004154     -0.003382      0.007054
     -0.60671      1.96212      6.47258         0.003378     -0.003121      0.004507
     -0.56767      1.96865      3.34198         0.004165     -0.007021      0.005347
      0.73130     -1.93555      8.22428        -0.001623     -0.001401     -0.005823
      0.75683     -1.94206     11.43922        -0.005610     -0.001614     -0.007552
      0.88214     -4.99691      8.30413         0.000850     -0.007654     -0.001749
      2.09045      0.23462      3.39690         0.005009      0.003858      0.007041
      4.92822      1.87824      6.46568        -0.002009     -0.003825     -0.004266
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26592264 eV

  ML energy  without entropy=     -319.26592264  ML energy(sigma->0) =     -319.26592264

      MLFF:  cpu time      0.0100: real time      0.0229
     LOOP+:  cpu time      0.0100: real time      0.0229

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10744146
    curvature along the dimer direction:  -12.6020
    trial alpha (deg):    2.2118


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      559  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.47252   -14.13434   -13.44855     1.04800    -1.04514    -0.31276
  in kB     -28.81955   -28.14612   -26.78048     2.08692    -2.08121    -0.62281
  external pressure =      -27.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284058.99 kB
  total pressure  = 284031.08 kB
  Total+kin. 31348.691  381400.003  439344.543  -34327.464  385105.419  -45741.713
  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)
 -----------------------------------------------------------------------------------
      2.12485      0.22834      6.50560        -0.007925      0.002648     -0.005485
      0.32648     -4.15265      4.77181        -0.006909      0.025975      0.005363
      1.21399     -2.37081      4.80365        -0.037565     -0.100998     -0.008007
      0.26022     -1.98402      5.16553        -0.006915      0.005705     -0.000496
      1.42764     -2.43833      3.73844        -0.000887     -0.005113      0.001444
      1.95865     -2.67991      5.53345        -0.005743     -0.003357      0.004511
     -5.02530     -1.76463      9.71722        -0.003621      0.001299      0.005366
     -4.20497     -3.37828      7.78863         0.001839     -0.002275     -0.004389
     -3.33808     -0.86511      7.87222         0.008682      0.003828     -0.002778
     -1.75719      0.13261      9.79189         0.000191     -0.005066      0.002641
     -1.74422      1.34446      2.42641        -0.000036      0.002892     -0.000277
     -1.71741      1.12254      7.34632         0.000163      0.000082     -0.002691
     -1.04339      1.89754      4.89515         0.001559      0.000869      0.002430
     -0.78767      3.52136      6.96815        -0.001330      0.001411     -0.004232
     -0.73926     -1.33859      7.78588        -0.001618     -0.001164      0.000173
     -0.52646     -1.04480     11.90011        -0.004738      0.004060      0.001379
     -4.46484      1.93602      9.64984         0.041778      0.037167      0.003354
      0.72597     -3.49347      7.69103        -0.000316      0.002168      0.002785
      0.84545      5.57067      6.65976         0.000460      0.000666     -0.003922
      0.77297      1.10201      3.07544        -0.002981      0.004577     -0.006581
      0.88126     -1.86694      9.83272         0.001042     -0.000842      0.000075
      0.87941      1.42714      6.69260        -0.001416      0.000336      0.002194
      1.47832     -4.92028      9.80472        -0.001379      0.001018     -0.007504
      1.92759     -1.14826      7.53143         0.000004      0.000450      0.000710
      1.94975     -0.51149      4.85121         0.007700      0.026899      0.001661
     -2.09002      1.05687     12.22520        -0.002236     -0.000227      0.002534
     -5.85338     -1.32779      7.24115         0.000230      0.005751     -0.002811
     -1.75057      5.95543      7.16895        -0.001561     -0.000805      0.000254
      3.38505      1.20176      3.38084         0.006154      0.006757     -0.007396
      3.69522      0.89726      6.61244         0.005190      0.003615      0.005002
      4.54338      3.39167      6.99066        -0.000388     -0.002236      0.002534
     -4.60369     -1.83988      8.14799         0.003225     -0.000615      0.007332
     -1.87293     -0.24993      8.20147         0.003340      0.003847      0.002071
     -1.86774     -0.30576     11.36302        -0.002764      0.005085     -0.001298
     -0.66431      5.03142      6.38582         0.004261     -0.003002      0.006781
     -0.60671      1.96212      6.47258         0.003622     -0.003417      0.004128
     -0.56767      1.96865      3.34199         0.004428     -0.007116      0.005248
      0.73130     -1.93555      8.22428        -0.001471     -0.001306     -0.005687
      0.75683     -1.94206     11.43922        -0.005568     -0.001633     -0.007551
      0.88214     -4.99691      8.30413         0.000475     -0.007903     -0.001621
      2.09045      0.23460      3.39690         0.004992      0.003668      0.006987
      4.92822      1.87824      6.46567        -0.001968     -0.003701     -0.004229
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26592273 eV

  ML energy  without entropy=     -319.26592273  ML energy(sigma->0) =     -319.26592273

      MLFF:  cpu time      0.0099: real time      0.0222
     LOOP+:  cpu time      0.0099: real time      0.0222

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10805450
    alpha smaller than MINROT, no rotation 


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      560  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.38541   -14.02235   -13.40176     1.16766    -1.03873    -0.31007
  in kB     -28.64607   -27.92310   -26.68731     2.32519    -2.06845    -0.61746
  external pressure =      -27.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.71 kB
  Total+kin. 34393.239  371859.585  446313.313  -44942.155  382385.970  -57654.201
  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)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50643         0.000724     -0.002330      0.002221
      0.32483     -4.15554      4.77236         0.090977      0.089557      0.002022
      1.21692     -2.36227      4.80429        -0.006490      0.003971     -0.002004
      0.25930     -1.98274      5.16437         0.002168      0.000132     -0.004162
      1.42867     -2.43876      3.73952         0.001639     -0.001747      0.000303
      1.95713     -2.67836      5.53532        -0.000776     -0.000579      0.004308
     -5.02556     -1.76465      9.71709        -0.002830     -0.000080      0.004938
     -4.20450     -3.37840      7.78881         0.002688     -0.006054     -0.002552
     -3.33780     -0.86515      7.87212        -0.003316     -0.004760     -0.001434
     -1.75678      0.13228      9.79182         0.001147     -0.003403     -0.003479
     -1.74404      1.34464      2.42597         0.003899      0.004410      0.003465
     -1.71743      1.12240      7.34598         0.003944      0.001393     -0.004480
     -1.04301      1.89700      4.89501         0.001941      0.001026      0.003147
     -0.78735      3.52128      6.96775         0.001373     -0.009083     -0.003738
     -0.73917     -1.33853      7.78535        -0.007429      0.005384      0.003032
     -0.52653     -1.04464     11.90041         0.001819     -0.001820     -0.002150
     -4.46620      1.93489      9.65122        -0.091671     -0.088238      0.001248
      0.72559     -3.49332      7.69101         0.001058     -0.014062      0.008302
      0.84561      5.57065      6.65935         0.002114      0.001010     -0.004126
      0.77301      1.10164      3.07530         0.004931     -0.001345     -0.000018
      0.88074     -1.86711      9.83261         0.000789     -0.001039     -0.001288
      0.87959      1.42678      6.69246        -0.006548      0.003461     -0.001879
      1.47813     -4.92027      9.80446         0.000314      0.001467     -0.004207
      1.92772     -1.14823      7.53177        -0.003559     -0.000301      0.002775
      1.94915     -0.51383      4.85087        -0.001754     -0.003759      0.010488
     -2.09011      1.05677     12.22517        -0.002594      0.000186      0.003438
     -5.85319     -1.32801      7.24071        -0.001698     -0.002997     -0.002309
     -1.75032      5.95502      7.16883         0.003341      0.005469      0.002884
      3.38495      1.20153      3.38141         0.000424      0.000877      0.002031
      3.69545      0.89697      6.61211        -0.000932      0.001420     -0.000311
      4.54313      3.39137      6.99060        -0.002607      0.004456      0.002370
     -4.60349     -1.84013      8.14814        -0.001229      0.010393     -0.006915
     -1.87298     -0.24983      8.20135         0.011959     -0.000775      0.001536
     -1.86762     -0.30558     11.36279        -0.002846      0.000184      0.002887
     -0.66386      5.03098      6.38541        -0.004641      0.009777      0.013242
     -0.60665      1.96189      6.47247         0.001107     -0.001170      0.006608
     -0.56739      1.96846      3.34193        -0.006624     -0.003587     -0.001076
      0.73099     -1.93572      8.22426         0.003402      0.003645     -0.014007
      0.75651     -1.94242     11.43885         0.000822      0.010472      0.010078
      0.88214     -4.99709      8.30399         0.001577      0.007083     -0.007884
      2.09059      0.23448      3.39644         0.003169     -0.006825     -0.020469
      4.92829      1.87838      6.46540         0.000216     -0.011821     -0.002837
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26526230 eV

  ML energy  without entropy=     -319.26526230  ML energy(sigma->0) =     -319.26526230

      MLFF:  cpu time      0.0110: real time      0.0233
     LOOP+:  cpu time      0.0110: real time      0.0233

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.12767703


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      561  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.41542   -14.07157   -13.42129     1.12032    -1.02992    -0.30747
  in kB     -28.70585   -28.02113   -26.72620     2.23093    -2.05090    -0.61227
  external pressure =      -27.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.65 kB
  Total+kin. 34393.180  371859.487  446313.274  -44942.250  382385.988  -57654.196
  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)
 -----------------------------------------------------------------------------------
      2.12485      0.22839      6.50628        -0.005737      0.001995      0.002762
      0.32545     -4.15584      4.77159         0.029257      0.029150      0.000090
      1.21722     -2.36275      4.80392        -0.001516      0.001517     -0.000108
      0.26001     -1.98374      5.16527        -0.001321      0.002025     -0.002739
      1.42793     -2.43828      3.73890         0.001423     -0.002528     -0.000224
      1.95840     -2.67922      5.53390        -0.002566      0.000578      0.003365
     -5.02537     -1.76468      9.71717        -0.003584      0.000503      0.005079
     -4.20484     -3.37833      7.78868         0.002181     -0.003438     -0.003789
     -3.33797     -0.86521      7.87215         0.005994      0.000599     -0.002996
     -1.75704      0.13245      9.79187         0.000776     -0.005524      0.001116
     -1.74419      1.34447      2.42630         0.000723      0.002873      0.000587
     -1.71734      1.12242      7.34616         0.002144     -0.000668     -0.004073
     -1.04329      1.89741      4.89512         0.001798      0.000954      0.002555
     -0.78752      3.52135      6.96804         0.000231     -0.001006     -0.004341
     -0.73922     -1.33855      7.78576        -0.002810      0.000828      0.001131
     -0.52649     -1.04477     11.90018        -0.003294      0.002499      0.000481
     -4.46662      1.93458      9.65016        -0.029703     -0.027468      0.002938
      0.72583     -3.49346      7.69118        -0.000480     -0.002194      0.006004
      0.84548      5.57068      6.65967         0.000642      0.000904     -0.003802
      0.77298      1.10181      3.07571        -0.000764      0.001672     -0.001260
      0.88114     -1.86698      9.83269         0.001102     -0.000846     -0.000284
      0.87947      1.42696      6.69231        -0.002416      0.000006     -0.001930
      1.47825     -4.92031      9.80467        -0.001241      0.000729     -0.006464
      1.92762     -1.14824      7.53156        -0.000896      0.000577      0.001851
      1.94910     -0.51387      4.85099        -0.001252     -0.003557      0.001773
     -2.09006      1.05678     12.22528        -0.002653     -0.000921      0.003919
     -5.85334     -1.32787      7.24103        -0.000318      0.003320     -0.002788
     -1.75046      5.95536      7.16878         0.000298      0.001186     -0.000759
      3.38492      1.20147      3.38151         0.003306      0.002231      0.001538
      3.69521      0.89714      6.61211         0.002887      0.002577      0.000583
      4.54329      3.39158      6.99064        -0.001286     -0.000838      0.002446
     -4.60363     -1.83993      8.14801         0.002187      0.002368      0.003521
     -1.87296     -0.24991      8.20144         0.005287      0.002908      0.002007
     -1.86771     -0.30569     11.36294        -0.002774      0.004353     -0.000530
     -0.66414      5.03125      6.38564         0.002669     -0.000765      0.007638
     -0.60677      1.96208      6.47257         0.001923     -0.002450      0.005131
     -0.56769      1.96864      3.34199         0.000364     -0.005605      0.003905
      0.73118     -1.93565      8.22427        -0.000938     -0.000876     -0.007894
      0.75674     -1.94215     11.43912        -0.004167      0.001448     -0.003264
      0.88217     -4.99694      8.30409         0.001436     -0.003791     -0.003263
      2.09047      0.23448      3.39631         0.004254      0.000117     -0.005773
      4.92826      1.87831      6.46559        -0.001164     -0.005442     -0.004136
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26531475 eV

  ML energy  without entropy=     -319.26531475  ML energy(sigma->0) =     -319.26531475

      MLFF:  cpu time      0.0102: real time      0.0197
     LOOP+:  cpu time      0.0102: real time      0.0197

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.04130012


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      562  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.44372   -14.09959   -13.43846     1.08624    -1.04725    -0.31265
  in kB     -28.76219   -28.07691   -26.76039     2.16306    -2.08541    -0.62259
  external pressure =      -27.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.60 kB
  Total+kin. 34393.123  371859.431  446313.240  -44942.317  382385.953  -57654.206
  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)
 -----------------------------------------------------------------------------------
      2.12485      0.22836      6.50565        -0.005729      0.001353     -0.005316
      0.32615     -4.15273      4.77210         0.041170      0.072818      0.005832
      1.21402     -2.37072      4.80362        -0.045166     -0.097406      0.000108
      0.25999     -1.98378      5.16519        -0.001673      0.003650     -0.002839
      1.42792     -2.43844      3.73861         0.000405     -0.005795     -0.003005
      1.95824     -2.67969      5.53391        -0.004952     -0.003662      0.003830
     -5.02536     -1.76462      9.71720        -0.003388      0.001263      0.005373
     -4.20486     -3.37830      7.78868         0.002043     -0.003045     -0.004010
     -3.33803     -0.86507      7.87222         0.005408      0.001902     -0.002246
     -1.75712      0.13258      9.79188         0.000242     -0.004442      0.001179
     -1.74417      1.34451      2.42630         0.000972      0.003419      0.000646
     -1.71745      1.12254      7.34626         0.000818      0.000588     -0.002918
     -1.04330      1.89740      4.89511         0.001660      0.000854      0.002498
     -0.78762      3.52134      6.96806        -0.000752     -0.001088     -0.004315
     -0.73925     -1.33858      7.78576        -0.003056      0.000252      0.000808
     -0.52648     -1.04476     11.90018        -0.003041      0.002601      0.000490
     -4.46466      1.93626      9.65028        -0.005908     -0.009723      0.002207
      0.72589     -3.49342      7.69096         0.000151     -0.001763      0.003790
      0.84549      5.57066      6.65966         0.000838      0.000701     -0.004056
      0.77298      1.10197      3.07528        -0.000628      0.003309     -0.006212
      0.88113     -1.86699      9.83270         0.000941     -0.000967     -0.000250
      0.87945      1.42709      6.69266        -0.002776      0.001487      0.002183
      1.47829     -4.92026      9.80466        -0.000879      0.001307     -0.006727
      1.92762     -1.14823      7.53152        -0.000838      0.000059      0.000858
      1.94974     -0.51141      4.85120         0.007460      0.025801      0.003851
     -2.09004      1.05687     12.22515        -0.002245      0.000055      0.002452
     -5.85333     -1.32784      7.24105        -0.000208      0.003705     -0.002612
     -1.75054      5.95530      7.16900        -0.000391      0.000813      0.001286
      3.38507      1.20177      3.38082         0.004780      0.006173     -0.007379
      3.69530      0.89720      6.61244         0.004005      0.003299      0.004683
      4.54333      3.39161      6.99065        -0.000841     -0.000456      0.002536
     -4.60364     -1.83994      8.14804         0.002129      0.002106      0.003836
     -1.87294     -0.24990      8.20144         0.005623      0.002803      0.001932
     -1.86771     -0.30572     11.36297        -0.002707      0.003908     -0.000180
     -0.66423      5.03133      6.38575         0.001726      0.000114      0.008918
     -0.60667      1.96205      6.47255         0.003097     -0.002696      0.005007
     -0.56757      1.96859      3.34197         0.001847     -0.006353      0.003695
      0.73124     -1.93557      8.22428        -0.000183      0.000099     -0.007852
      0.75675     -1.94215     11.43913        -0.003952      0.001381     -0.003127
      0.88213     -4.99696      8.30410         0.000897     -0.004047     -0.003281
      2.09049      0.23462      3.39694         0.004651      0.001564      0.002163
      4.92823      1.87827      6.46562        -0.001551     -0.005940     -0.003834
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26592693 eV

  ML energy  without entropy=     -319.26592693  ML energy(sigma->0) =     -319.26592693

      MLFF:  cpu time      0.0104: real time      0.0131
     LOOP+:  cpu time      0.0104: real time      0.0131

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10736857
    curvature along the dimer direction:  -12.6011
    trial alpha (deg):    2.2178


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      563  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.46240   -14.11792   -13.44217     1.06376    -1.04804    -0.31357
  in kB     -28.79939   -28.11342   -26.76778     2.11829    -2.08698    -0.62443
  external pressure =      -27.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284077.28 kB
  total pressure  = 284049.38 kB
  Total+kin. 31397.626  381512.335  439238.191  -34200.716  385098.649  -45592.031
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12485      0.22835      6.50565        -0.005780      0.001213     -0.005661
      0.32627     -4.15255      4.77207         0.013624      0.046080      0.006039
      1.21389     -2.37065      4.80378        -0.039119     -0.100206     -0.008803
      0.25999     -1.98369      5.16523        -0.005850      0.005109     -0.000931
      1.42788     -2.43849      3.73864        -0.000839     -0.004844      0.001716
      1.95822     -2.67962      5.53392        -0.005125     -0.003740      0.004858
     -5.02536     -1.76462      9.71720        -0.003370      0.001105      0.005318
     -4.20486     -3.37830      7.78867         0.002007     -0.003144     -0.003979
     -3.33802     -0.86509      7.87221         0.005594      0.002051     -0.002260
     -1.75710      0.13256      9.79187         0.000313     -0.004362      0.001116
     -1.74417      1.34451      2.42630         0.001020      0.003402      0.000678
     -1.71745      1.12253      7.34626         0.000761      0.000767     -0.002826
     -1.04330      1.89740      4.89511         0.001607      0.000893      0.002626
     -0.78761      3.52134      6.96805        -0.000949     -0.001271     -0.004034
     -0.73925     -1.33859      7.78575        -0.003153      0.000349      0.000804
     -0.52647     -1.04476     11.90018        -0.003040      0.002627      0.000508
     -4.46470      1.93612      9.65019         0.021168      0.016931      0.002752
      0.72589     -3.49342      7.69098         0.000193     -0.001780      0.003552
      0.84549      5.57066      6.65965         0.000949      0.000701     -0.004029
      0.77298      1.10195      3.07530        -0.001098      0.003580     -0.006170
      0.88113     -1.86699      9.83269         0.000938     -0.000906     -0.000256
      0.87945      1.42708      6.69265        -0.002784      0.001481      0.002212
      1.47828     -4.92027      9.80466        -0.000863      0.001263     -0.006756
      1.92762     -1.14826      7.53150        -0.000877      0.000163      0.001014
      1.94976     -0.51148      4.85118         0.007532      0.026833      0.004537
     -2.09003      1.05686     12.22516        -0.002216      0.000140      0.002375
     -5.85333     -1.32784      7.24105        -0.000229      0.003654     -0.002653
     -1.75053      5.95532      7.16897        -0.000559      0.000632      0.001479
      3.38505      1.20178      3.38081         0.005204      0.006312     -0.007234
      3.69530      0.89720      6.61244         0.003915      0.003226      0.004704
      4.54333      3.39161      6.99065        -0.000825     -0.000481      0.002508
     -4.60364     -1.83995      8.14803         0.002091      0.002048      0.003871
     -1.87294     -0.24991      8.20144         0.005553      0.002624      0.001915
     -1.86771     -0.30572     11.36297        -0.002788      0.003701     -0.000166
     -0.66422      5.03132      6.38575         0.001842      0.000494      0.008633
     -0.60667      1.96206      6.47255         0.003339     -0.002992      0.004629
     -0.56757      1.96858      3.34197         0.002108     -0.006446      0.003594
      0.73124     -1.93557      8.22428        -0.000030      0.000195     -0.007716
      0.75675     -1.94215     11.43913        -0.003911      0.001362     -0.003126
      0.88213     -4.99696      8.30409         0.000523     -0.004286     -0.003156
      2.09049      0.23461      3.39694         0.004633      0.001337      0.002114
      4.92823      1.87827      6.46561        -0.001510     -0.005814     -0.003797
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26593665 eV

  ML energy  without entropy=     -319.26593665  ML energy(sigma->0) =     -319.26593665

      MLFF:  cpu time      0.0108: real time      0.0127
     LOOP+:  cpu time      0.0108: real time      0.0127

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10793083
    alpha smaller than MINROT, no rotation 


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      564  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.39216   -14.02269   -13.39638     1.16501    -1.04120    -0.31342
  in kB     -28.65952   -27.92378   -26.67659     2.31992    -2.07338    -0.62413
  external pressure =      -27.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.71 kB
  Total+kin. 34393.226  371859.584  446313.323  -44942.161  382385.966  -57654.207
  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)
 -----------------------------------------------------------------------------------
      2.12482      0.22846      6.50649         0.003667     -0.003800      0.001742
      0.32473     -4.15534      4.77262         0.087834      0.086512      0.002208
      1.21682     -2.36211      4.80441        -0.007900      0.004279     -0.002635
      0.25906     -1.98240      5.16406         0.003195     -0.000483     -0.004606
      1.42892     -2.43893      3.73972         0.001728     -0.001336      0.000573
      1.95670     -2.67808      5.53580        -0.000315     -0.000789      0.004486
     -5.02564     -1.76464      9.71709        -0.002324     -0.000304      0.004724
     -4.20438     -3.37843      7.78883         0.002654     -0.006400     -0.001758
     -3.33772     -0.86512      7.87210        -0.006666     -0.006669     -0.000745
     -1.75669      0.13220      9.79181         0.001399     -0.002310     -0.005109
     -1.74399      1.34470      2.42587         0.004690      0.004665      0.004190
     -1.71746      1.12239      7.34591         0.004305      0.001906     -0.004142
     -1.04291      1.89687      4.89498         0.001982      0.000932      0.003608
     -0.78730      3.52125      6.96764         0.001706     -0.011873     -0.003032
     -0.73916     -1.33852      7.78522        -0.008452      0.006630      0.003465
     -0.52655     -1.04459     11.90048         0.003506     -0.003206     -0.003075
     -4.46616      1.93490      9.65159        -0.088741     -0.085337      0.001251
      0.72550     -3.49328      7.69097         0.001587     -0.017774      0.008521
      0.84566      5.57064      6.65923         0.002665      0.001100     -0.004013
      0.77302      1.10159      3.07516         0.007636     -0.002948      0.000434
      0.88062     -1.86716      9.83258         0.000531     -0.001047     -0.002569
      0.87962      1.42673      6.69250        -0.007372      0.004497     -0.001583
      1.47809     -4.92025      9.80437         0.000947      0.001572     -0.002692
      1.92775     -1.14823      7.53185        -0.004203     -0.000387      0.002782
      1.94917     -0.51383      4.85084        -0.001714     -0.003108      0.012762
     -2.09014      1.05677     12.22515        -0.002109      0.000312      0.002703
     -5.85314     -1.32805      7.24060        -0.001970     -0.005320     -0.001891
     -1.75027      5.95491      7.16885         0.004341      0.006693      0.004080
      3.38497      1.20155      3.38138        -0.001156      0.000023      0.002088
      3.69554      0.89692      6.61211        -0.003534      0.000118     -0.000597
      4.54307      3.39130      6.99060        -0.002963      0.006126      0.002025
     -4.60343     -1.84019      8.14820        -0.002618      0.012559     -0.010739
     -1.87297     -0.24979      8.20132         0.013457     -0.002167      0.001151
     -1.86760     -0.30553     11.36274        -0.002531     -0.001734      0.004242
     -0.66376      5.03088      6.38536        -0.007232      0.013308      0.013996
     -0.60661      1.96181      6.47246         0.000424     -0.000251      0.006150
     -0.56729      1.96837      3.34193        -0.009113     -0.001941     -0.002978
      0.73093     -1.93575      8.22423         0.004618      0.005022     -0.014606
      0.75643     -1.94251     11.43875         0.002902      0.013118      0.015017
      0.88214     -4.99716      8.30394         0.001379      0.011282     -0.008936
      2.09064      0.23448      3.39646         0.002212     -0.008878     -0.024218
      4.92830      1.87839      6.46533         0.001546     -0.012592     -0.002275
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26526499 eV

  ML energy  without entropy=     -319.26526499  ML energy(sigma->0) =     -319.26526499

      MLFF:  cpu time      0.0113: real time      0.0119
     LOOP+:  cpu time      0.0113: real time      0.0119

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.12330490


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      565  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.41269   -14.06584   -13.41837     1.12557    -1.03124    -0.30815
  in kB     -28.70041   -28.00971   -26.72037     2.24138    -2.05354    -0.61363
  external pressure =      -27.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.65 kB
  Total+kin. 34393.185  371859.498  446313.280  -44942.239  382385.985  -57654.197
  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)
 -----------------------------------------------------------------------------------
      2.12485      0.22840      6.50630        -0.004632      0.001313      0.002641
      0.32536     -4.15578      4.77171         0.036145      0.035885      0.000341
      1.21717     -2.36267      4.80398        -0.002267      0.001842     -0.000404
      0.25990     -1.98358      5.16513        -0.000795      0.001732     -0.002957
      1.42805     -2.43836      3.73899         0.001460     -0.002388     -0.000136
      1.95820     -2.67909      5.53412        -0.002297      0.000415      0.003501
     -5.02541     -1.76467      9.71716        -0.003436      0.000408      0.005037
     -4.20479     -3.37835      7.78870         0.002237     -0.003786     -0.003550
     -3.33794     -0.86520      7.87214         0.004504     -0.000256     -0.002731
     -1.75700      0.13242      9.79186         0.000849     -0.005145      0.000384
     -1.74416      1.34450      2.42624         0.001189      0.003084      0.001011
     -1.71735      1.12242      7.34613         0.002398     -0.000365     -0.004082
     -1.04324      1.89735      4.89510         0.001819      0.000951      0.002679
     -0.78750      3.52134      6.96800         0.000405     -0.002284     -0.004188
     -0.73922     -1.33855      7.78570        -0.003475      0.001510      0.001406
     -0.52650     -1.04474     11.90022        -0.002493      0.001828      0.000063
     -4.46657      1.93462      9.65033        -0.036641     -0.034262      0.002734
      0.72579     -3.49344      7.69115        -0.000236     -0.004027      0.006301
      0.84550      5.57067      6.65962         0.000880      0.000927     -0.003826
      0.77298      1.10178      3.07564         0.000223      0.001129     -0.001061
      0.88108     -1.86700      9.83268         0.001035     -0.000870     -0.000552
      0.87949      1.42693      6.69233        -0.002999      0.000534     -0.001889
      1.47823     -4.92031      9.80464        -0.000983      0.000828     -0.006021
      1.92763     -1.14824      7.53159        -0.001285      0.000463      0.001960
      1.94910     -0.51386      4.85097        -0.001306     -0.003504      0.003065
     -2.09007      1.05678     12.22527        -0.002589     -0.000776      0.003777
     -5.85332     -1.32789      7.24098        -0.000513      0.002303     -0.002683
     -1.75044      5.95531      7.16879         0.000774      0.001834     -0.000189
      3.38493      1.20148      3.38149         0.002782      0.001971      0.001603
      3.69525      0.89712      6.61211         0.002132      0.002287      0.000444
      4.54327      3.39154      6.99063        -0.001483     -0.000019      0.002396
     -4.60361     -1.83996      8.14803         0.001621      0.003567      0.001843
     -1.87296     -0.24989      8.20143         0.006248      0.002310      0.001906
     -1.86770     -0.30567     11.36292        -0.002746      0.003637      0.000030
     -0.66410      5.03121      6.38561         0.001504      0.000890      0.008386
     -0.60675      1.96205      6.47255         0.001743     -0.002191      0.005255
     -0.56764      1.96861      3.34198        -0.000751     -0.005174      0.003095
      0.73115     -1.93566      8.22427        -0.000284     -0.000183     -0.008684
      0.75670     -1.94219     11.43908        -0.003334      0.002821     -0.001114
      0.88217     -4.99697      8.30407         0.001429     -0.002016     -0.003931
      2.09049      0.23448      3.39633         0.004014     -0.000942     -0.007943
      4.92827      1.87832      6.46556        -0.000845     -0.006283     -0.003917
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26531568 eV

  ML energy  without entropy=     -319.26531568  ML energy(sigma->0) =     -319.26531568

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.05093406


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      566  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.44101   -14.09385   -13.43552     1.09149    -1.04857    -0.31334
  in kB     -28.75679   -28.06549   -26.75453     2.17351    -2.08805    -0.62396
  external pressure =      -27.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.61 kB
  Total+kin. 34393.129  371859.442  446313.246  -44942.307  382385.951  -57654.207
  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)
 -----------------------------------------------------------------------------------
      2.12484      0.22837      6.50568        -0.004626      0.000670     -0.005443
      0.32606     -4.15267      4.77222         0.048038      0.079551      0.006088
      1.21397     -2.37064      4.80367        -0.045935     -0.097071     -0.000156
      0.25988     -1.98362      5.16505        -0.001138      0.003348     -0.003063
      1.42803     -2.43852      3.73870         0.000447     -0.005656     -0.002937
      1.95804     -2.67955      5.53413        -0.004680     -0.003819      0.003964
     -5.02540     -1.76462      9.71719        -0.003240      0.001168      0.005331
     -4.20481     -3.37831      7.78870         0.002099     -0.003393     -0.003772
     -3.33800     -0.86506      7.87222         0.003919      0.001047     -0.001981
     -1.75708      0.13255      9.79187         0.000315     -0.004064      0.000448
     -1.74414      1.34454      2.42625         0.001438      0.003630      0.001069
     -1.71747      1.12254      7.34623         0.001073      0.000890     -0.002926
     -1.04325      1.89734      4.89510         0.001682      0.000851      0.002621
     -0.78759      3.52133      6.96801        -0.000578     -0.002365     -0.004162
     -0.73924     -1.33857      7.78570        -0.003721      0.000935      0.001083
     -0.52648     -1.04473     11.90021        -0.002241      0.001930      0.000072
     -4.46461      1.93629      9.65045        -0.012828     -0.016517      0.001998
      0.72585     -3.49340      7.69093         0.000394     -0.003595      0.004087
      0.84551      5.57066      6.65961         0.001076      0.000724     -0.004081
      0.77298      1.10194      3.07522         0.000361      0.002765     -0.006013
      0.88106     -1.86701      9.83268         0.000874     -0.000991     -0.000518
      0.87946      1.42706      6.69269        -0.003358      0.002015      0.002224
      1.47827     -4.92026      9.80462        -0.000621      0.001406     -0.006283
      1.92763     -1.14823      7.53156        -0.001227     -0.000056      0.000967
      1.94975     -0.51141      4.85118         0.007406      0.025851      0.005149
     -2.09005      1.05687     12.22514        -0.002181      0.000200      0.002309
     -5.85331     -1.32786      7.24100        -0.000403      0.002688     -0.002507
     -1.75052      5.95525      7.16901         0.000086      0.001458      0.001852
      3.38507      1.20178      3.38080         0.004254      0.005913     -0.007316
      3.69534      0.89717      6.61244         0.003250      0.003010      0.004545
      4.54330      3.39158      6.99064        -0.001038      0.000363      0.002487
     -4.60362     -1.83998      8.14806         0.001563      0.003306      0.002158
     -1.87294     -0.24989      8.20142         0.006584      0.002205      0.001831
     -1.86770     -0.30570     11.36295        -0.002678      0.003192      0.000381
     -0.66418      5.03129      6.38572         0.000561      0.001768      0.009667
     -0.60665      1.96202      6.47254         0.002918     -0.002437      0.005130
     -0.56752      1.96856      3.34196         0.000733     -0.005923      0.002886
      0.73121     -1.93558      8.22427         0.000471      0.000793     -0.008642
      0.75672     -1.94220     11.43909        -0.003120      0.002755     -0.000977
      0.88212     -4.99698      8.30408         0.000891     -0.002274     -0.003948
      2.09051      0.23462      3.39696         0.004411      0.000511     -0.000007
      4.92824      1.87828      6.46559        -0.001233     -0.006781     -0.003615
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26592736 eV

  ML energy  without entropy=     -319.26592736  ML energy(sigma->0) =     -319.26592736

      MLFF:  cpu time      0.0101: real time      0.0159
     LOOP+:  cpu time      0.0101: real time      0.0159

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10739164
    curvature along the dimer direction:  -12.6010
    trial alpha (deg):    2.2202


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      567  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.45957   -14.11212   -13.43929     1.06905    -1.04935    -0.31425
  in kB     -28.79375   -28.10187   -26.76205     2.12882    -2.08960    -0.62578
  external pressure =      -27.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284085.60 kB
  total pressure  = 284057.72 kB
  Total+kin. 31411.721  381569.462  439191.973  -34138.267  385099.944  -45520.652
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12485      0.22836      6.50567        -0.004673      0.000531     -0.005780
      0.32618     -4.15250      4.77219         0.020571      0.052885      0.006302
      1.21384     -2.37058      4.80384        -0.039826     -0.099894     -0.009180
      0.25988     -1.98354      5.16508        -0.005361      0.004828     -0.001133
      1.42800     -2.43857      3.73874        -0.000814     -0.004699      0.001857
      1.95802     -2.67949      5.53414        -0.004850     -0.003900      0.005005
     -5.02539     -1.76461      9.71719        -0.003221      0.001010      0.005276
     -4.20480     -3.37831      7.78869         0.002063     -0.003494     -0.003740
     -3.33799     -0.86508      7.87221         0.004105      0.001196     -0.001995
     -1.75706      0.13253      9.79187         0.000386     -0.003984      0.000384
     -1.74414      1.34454      2.42625         0.001487      0.003613      0.001103
     -1.71746      1.12253      7.34623         0.001016      0.001070     -0.002835
     -1.04325      1.89734      4.89510         0.001629      0.000890      0.002750
     -0.78758      3.52133      6.96800        -0.000775     -0.002551     -0.003881
     -0.73924     -1.33858      7.78568        -0.003818      0.001032      0.001079
     -0.52648     -1.04474     11.90022        -0.002239      0.001956      0.000090
     -4.46464      1.93616      9.65036         0.014170      0.010064      0.002537
      0.72585     -3.49340      7.69095         0.000435     -0.003617      0.003850
      0.84551      5.57066      6.65960         0.001187      0.000724     -0.004054
      0.77299      1.10193      3.07524        -0.000112      0.003038     -0.005971
      0.88106     -1.86701      9.83268         0.000871     -0.000930     -0.000524
      0.87946      1.42705      6.69267        -0.003366      0.002008      0.002252
      1.47826     -4.92026      9.80462        -0.000606      0.001362     -0.006313
      1.92764     -1.14826      7.53154        -0.001265      0.000051      0.001123
      1.94977     -0.51147      4.85116         0.007477      0.026886      0.005824
     -2.09004      1.05686     12.22514        -0.002152      0.000284      0.002231
     -5.85331     -1.32786      7.24100        -0.000423      0.002637     -0.002549
     -1.75050      5.95527      7.16898        -0.000086      0.001288      0.002055
      3.38506      1.20179      3.38080         0.004681      0.006055     -0.007170
      3.69534      0.89717      6.61244         0.003156      0.002935      0.004565
      4.54330      3.39158      6.99064        -0.001022      0.000338      0.002459
     -4.60361     -1.83998      8.14806         0.001525      0.003248      0.002194
     -1.87294     -0.24989      8.20142         0.006514      0.002027      0.001815
     -1.86770     -0.30570     11.36295        -0.002760      0.002985      0.000395
     -0.66418      5.03128      6.38571         0.000680      0.002148      0.009379
     -0.60665      1.96203      6.47254         0.003158     -0.002733      0.004753
     -0.56752      1.96855      3.34196         0.000992     -0.006014      0.002784
      0.73121     -1.93558      8.22427         0.000624      0.000890     -0.008505
      0.75672     -1.94220     11.43909        -0.003078      0.002735     -0.000976
      0.88212     -4.99698      8.30408         0.000516     -0.002509     -0.003824
      2.09052      0.23461      3.39696         0.004392      0.000267     -0.000055
      4.92824      1.87828      6.46558        -0.001190     -0.006654     -0.003578
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26594030 eV

  ML energy  without entropy=     -319.26594030  ML energy(sigma->0) =     -319.26594030

      MLFF:  cpu time      0.0112: real time      0.0122
     LOOP+:  cpu time      0.0112: real time      0.0122

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10793166
    alpha smaller than MINROT, no rotation 


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      568  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.50902   -14.13907   -13.40538     1.03647    -1.03784    -0.32922
  in kB     -28.89223   -28.15553   -26.69452     2.06395    -2.06669    -0.65559
  external pressure =      -27.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.55 kB
  Total+kin. 34392.993  371859.352  446313.306  -44942.417  382385.972  -57654.239
  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)
 -----------------------------------------------------------------------------------
      2.12472      0.22850      6.50655         0.007664     -0.003720     -0.000241
      0.32543     -4.15455      4.77269        -0.077244     -0.075108     -0.000911
      1.21672     -2.36209      4.80444        -0.005558      0.000549     -0.002334
      0.25898     -1.98228      5.16392         0.001854     -0.000237     -0.004294
      1.42901     -2.43903      3.73977         0.001880     -0.000263      0.000950
      1.95654     -2.67800      5.53599        -0.001396      0.000452      0.003354
     -5.02573     -1.76463      9.71719        -0.000785     -0.000494      0.003594
     -4.20430     -3.37852      7.78877         0.001300     -0.002740      0.000452
     -3.33761     -0.86512      7.87204        -0.006957     -0.006710      0.000199
     -1.75665      0.13208      9.79182         0.002261     -0.000116     -0.005124
     -1.74395      1.34478      2.42586         0.002607      0.002798      0.002476
     -1.71742      1.12238      7.34581         0.002680      0.000480     -0.001056
     -1.04284      1.89685      4.89503         0.001887      0.000211      0.004682
     -0.78727      3.52120      6.96753         0.001258     -0.010779     -0.000023
     -0.73922     -1.33849      7.78521        -0.004671      0.004333      0.002108
     -0.52661     -1.04454     11.90050         0.002985     -0.002502     -0.003269
     -4.46687      1.93423      9.65173         0.075312      0.076082      0.005166
      0.72548     -3.49335      7.69109         0.001695     -0.014485      0.004914
      0.84569      5.57066      6.65912         0.002584      0.001181     -0.002625
      0.77303      1.10160      3.07510         0.011308     -0.005935      0.000611
      0.88060     -1.86719      9.83256        -0.000426     -0.000714     -0.007545
      0.87957      1.42672      6.69247        -0.003538      0.003403      0.000145
      1.47805     -4.92023      9.80423         0.001610      0.000723      0.001538
      1.92773     -1.14822      7.53191        -0.002389      0.000935      0.000694
      1.94915     -0.51388      4.85089        -0.000395      0.001492      0.008340
     -2.09019      1.05675     12.22521         0.000705     -0.001145     -0.000736
     -5.85314     -1.32801      7.24051        -0.000761     -0.006296     -0.000332
     -1.75024      5.95492      7.16885         0.004140      0.004974      0.003569
      3.38503      1.20160      3.38140        -0.004410     -0.002300      0.001440
      3.69560      0.89695      6.61213        -0.010623     -0.004931     -0.000445
      4.54303      3.39128      6.99064        -0.002323      0.005178      0.000113
     -4.60339     -1.84013      8.14825        -0.004093      0.008662     -0.012015
     -1.87285     -0.24973      8.20136         0.007987     -0.002688     -0.000439
     -1.86765     -0.30545     11.36273        -0.000278     -0.004593      0.005173
     -0.66371      5.03088      6.38551        -0.007711      0.012199      0.007095
     -0.60656      1.96175      6.47256        -0.001799      0.002361      0.000152
     -0.56728      1.96825      3.34199        -0.008940      0.003604     -0.003678
      0.73091     -1.93576      8.22405         0.002664      0.003614     -0.005662
      0.75634     -1.94247     11.43871         0.005238      0.010418      0.016660
      0.88217     -4.99721      8.30385        -0.000342      0.013274     -0.005392
      2.09074      0.23446      3.39631        -0.001120     -0.006882     -0.015862
      4.92828      1.87827      6.46523         0.006137     -0.004282     -0.001445
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26529577 eV

  ML energy  without entropy=     -319.26529577  ML energy(sigma->0) =     -319.26529577

      MLFF:  cpu time      0.0103: real time      0.0130
     LOOP+:  cpu time      0.0103: real time      0.0130

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10774322


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      569  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.45427   -14.09746   -13.41267     1.08705    -1.03411    -0.31733
  in kB     -28.78321   -28.07267   -26.70904     2.16467    -2.05925    -0.63191
  external pressure =      -27.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.61 kB
  Total+kin. 34393.102  371859.435  446313.291  -44942.316  382385.980  -57654.215
  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)
 -----------------------------------------------------------------------------------
      2.12479      0.22844      6.50641         0.000676     -0.000858      0.001397
      0.32539     -4.15525      4.77213        -0.012927     -0.012108     -0.000220
      1.21698     -2.36242      4.80418        -0.003689      0.001283     -0.001236
      0.25951     -1.98302      5.16461         0.000335      0.000887     -0.003530
      1.42846     -2.43864      3.73933         0.001645     -0.001472      0.000318
      1.95749     -2.67862      5.53493        -0.001897      0.000428      0.003449
     -5.02554     -1.76465      9.71717        -0.002292      0.000019      0.004413
     -4.20458     -3.37842      7.78873         0.001832     -0.003335     -0.001822
     -3.33780     -0.86517      7.87210        -0.000445     -0.003043     -0.001466
     -1.75685      0.13227      9.79184         0.001457     -0.002973     -0.001992
     -1.74407      1.34462      2.42608         0.001801      0.002960      0.001643
     -1.71738      1.12240      7.34599         0.002520     -0.000000     -0.002775
     -1.04307      1.89713      4.89507         0.001848      0.000632      0.003543
     -0.78740      3.52128      6.96779         0.000774     -0.005950     -0.002390
     -0.73922     -1.33852      7.78549        -0.003992      0.002729      0.001709
     -0.52655     -1.04466     11.90034        -0.000127     -0.000041     -0.001375
     -4.46670      1.93445      9.65094         0.011791      0.013451      0.003820
      0.72566     -3.49340      7.69112         0.000597     -0.008543      0.005703
      0.84558      5.57067      6.65940         0.001616      0.001036     -0.003307
      0.77300      1.10170      3.07541         0.005009     -0.001921     -0.000339
      0.88087     -1.86708      9.83263         0.000404     -0.000803     -0.003570
      0.87953      1.42684      6.69239        -0.003230      0.001771     -0.001011
      1.47816     -4.92027      9.80446         0.000136      0.000783     -0.002759
      1.92768     -1.14823      7.53173        -0.001761      0.000668      0.001413
      1.94912     -0.51387      4.85094        -0.000913     -0.001347      0.005344
     -2.09012      1.05677     12.22524        -0.001168     -0.000935      0.001829
     -5.85324     -1.32794      7.24078        -0.000620     -0.001412     -0.001669
     -1.75035      5.95514      7.16881         0.002228      0.003190      0.001434
      3.38497      1.20153      3.38145        -0.000322      0.000128      0.001532
      3.69540      0.89705      6.61212        -0.003376     -0.000830      0.000060
      4.54316      3.39143      6.99064        -0.001846      0.002225      0.001411
     -4.60351     -1.84004      8.14812        -0.000848      0.005768     -0.004142
     -1.87291     -0.24982      8.20140         0.006999      0.000151      0.000893
     -1.86768     -0.30557     11.36284        -0.001680      0.000083      0.002250
     -0.66393      5.03106      6.38557        -0.002475      0.005770      0.007831
     -0.60667      1.96192      6.47256         0.000235     -0.000227      0.003035
     -0.56749      1.96845      3.34198        -0.004285     -0.001384      0.000171
      0.73104     -1.93570      8.22417         0.000989      0.001456     -0.007380
      0.75654     -1.94231     11.43892         0.000370      0.006103      0.006560
      0.88217     -4.99707      8.30398         0.000665      0.004586     -0.004562
      2.09060      0.23447      3.39632         0.001797     -0.003507     -0.011362
      4.92827      1.87829      6.46542         0.002169     -0.005420     -0.002849
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26534287 eV

  ML energy  without entropy=     -319.26534287  ML energy(sigma->0) =     -319.26534287

      MLFF:  cpu time      0.0113: real time      0.0118
     LOOP+:  cpu time      0.0113: real time      0.0118

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.01829111


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      570  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.48266   -14.12579   -13.42987     1.05287    -1.05146    -0.32244
  in kB     -28.83973   -28.12909   -26.74328     2.09661    -2.09380    -0.64208
  external pressure =      -27.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.56 kB
  Total+kin. 34393.046  371859.379  446313.257  -44942.384  382385.945  -57654.225
  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)
 -----------------------------------------------------------------------------------
      2.12479      0.22841      6.50579         0.000672     -0.001504     -0.006705
      0.32609     -4.15214      4.77264        -0.001000      0.031461      0.005511
      1.21377     -2.37039      4.80387        -0.047454     -0.097689     -0.000874
      0.25948     -1.98306      5.16453         0.000027      0.002485     -0.003656
      1.42845     -2.43881      3.73904         0.000652     -0.004742     -0.002553
      1.95732     -2.67908      5.53494        -0.004270     -0.003785      0.003904
     -5.02553     -1.76460      9.71720        -0.002096      0.000778      0.004706
     -4.20460     -3.37838      7.78872         0.001695     -0.002941     -0.002044
     -3.33786     -0.86503      7.87217        -0.001029     -0.001743     -0.000717
     -1.75693      0.13240      9.79185         0.000926     -0.001897     -0.001927
     -1.74405      1.34466      2.42609         0.002050      0.003506      0.001701
     -1.71749      1.12253      7.34610         0.001199      0.001253     -0.001624
     -1.04308      1.89712      4.89506         0.001711      0.000532      0.003486
     -0.78750      3.52126      6.96781        -0.000210     -0.006029     -0.002364
     -0.73924     -1.33855      7.78549        -0.004236      0.002150      0.001383
     -0.52653     -1.04465     11.90034         0.000126      0.000061     -0.001365
     -4.46474      1.93613      9.65105         0.035625      0.031372      0.003072
      0.72572     -3.49336      7.69091         0.001229     -0.008103      0.003497
      0.84559      5.57065      6.65939         0.001811      0.000832     -0.003563
      0.77300      1.10186      3.07498         0.005148     -0.000286     -0.005291
      0.88086     -1.86709      9.83263         0.000243     -0.000925     -0.003537
      0.87950      1.42697      6.69275        -0.003586      0.003250      0.003105
      1.47819     -4.92022      9.80444         0.000498      0.001361     -0.003022
      1.92768     -1.14823      7.53169        -0.001704      0.000141      0.000414
      1.94977     -0.51141      4.85115         0.007803      0.028006      0.007432
     -2.09010      1.05686     12.22511        -0.000759      0.000042      0.000367
     -5.85323     -1.32792      7.24079        -0.000510     -0.001028     -0.001492
     -1.75043      5.95508      7.16904         0.001541      0.002808      0.003470
      3.38512      1.20183      3.38076         0.001146      0.004070     -0.007391
      3.69549      0.89710      6.61245        -0.002252     -0.000106      0.004160
      4.54320      3.39146      6.99065        -0.001400      0.002608      0.001501
     -4.60352     -1.84005      8.14815        -0.000907      0.005506     -0.003827
     -1.87289     -0.24982      8.20139         0.007334      0.000049      0.000817
     -1.86768     -0.30561     11.36286        -0.001613     -0.000360      0.002598
     -0.66401      5.03114      6.38567        -0.003418      0.006647      0.009113
     -0.60657      1.96189      6.47254         0.001376     -0.000473      0.002938
     -0.56737      1.96840      3.34196        -0.002803     -0.002133     -0.000037
      0.73111     -1.93562      8.22418         0.001742      0.002430     -0.007338
      0.75656     -1.94232     11.43893         0.000584      0.006036      0.006697
      0.88212     -4.99709      8.30398         0.000132      0.004324     -0.004580
      2.09062      0.23461      3.39695         0.002196     -0.002046     -0.003417
      4.92824      1.87826      6.46545         0.001782     -0.005918     -0.002548
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26595859 eV

  ML energy  without entropy=     -319.26595859  ML energy(sigma->0) =     -319.26595859

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10860821
    curvature along the dimer direction:  -12.6090
    trial alpha (deg):    2.2131


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      571  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.50054   -14.14358   -13.43387     1.03093    -1.05222    -0.32334
  in kB     -28.87534   -28.16451   -26.75125     2.05291    -2.09532    -0.64388
  external pressure =      -27.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284111.67 kB
  total pressure  = 284083.74 kB
  Total+kin. 31250.183  381881.169  439119.874  -33824.128  385226.431  -45217.669
  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)
 -----------------------------------------------------------------------------------
      2.12479      0.22840      6.50578         0.000637     -0.001644     -0.007032
      0.32621     -4.15197      4.77262        -0.027786      0.005477      0.005766
      1.21364     -2.37032      4.80404        -0.041108     -0.100581     -0.010302
      0.25948     -1.98297      5.16456        -0.004359      0.004023     -0.001652
      1.42842     -2.43886      3.73907        -0.000672     -0.003767      0.002497
      1.95731     -2.67902      5.53495        -0.004425     -0.003881      0.004988
     -5.02553     -1.76459      9.71720        -0.002076      0.000621      0.004653
     -4.20460     -3.37838      7.78872         0.001659     -0.003045     -0.002013
     -3.33785     -0.86504      7.87216        -0.000841     -0.001588     -0.000730
     -1.75691      0.13238      9.79185         0.000994     -0.001811     -0.002000
     -1.74405      1.34466      2.42609         0.002100      0.003489      0.001734
     -1.71749      1.12251      7.34609         0.001114      0.001418     -0.001510
     -1.04308      1.89712      4.89507         0.001658      0.000571      0.003633
     -0.78749      3.52127      6.96780        -0.000410     -0.006217     -0.002077
     -0.73924     -1.33856      7.78547        -0.004346      0.002259      0.001382
     -0.52653     -1.04465     11.90034         0.000124      0.000089     -0.001349
     -4.46477      1.93600      9.65096         0.061928      0.057277      0.003584
      0.72571     -3.49336      7.69093         0.001270     -0.008149      0.003262
      0.84559      5.57065      6.65939         0.001926      0.000835     -0.003536
      0.77301      1.10184      3.07500         0.004667     -0.000008     -0.005250
      0.88086     -1.86709      9.83263         0.000239     -0.000862     -0.003538
      0.87950      1.42697      6.69273        -0.003637      0.003260      0.003132
      1.47819     -4.92023      9.80444         0.000515      0.001316     -0.003050
      1.92768     -1.14825      7.53167        -0.001741      0.000256      0.000570
      1.94979     -0.51148      4.85113         0.007867      0.029048      0.008103
     -2.09009      1.05685     12.22512        -0.000726      0.000121      0.000282
     -5.85323     -1.32791      7.24079        -0.000530     -0.001077     -0.001534
     -1.75042      5.95510      7.16900         0.001363      0.002652      0.003689
      3.38510      1.20184      3.38076         0.001592      0.004221     -0.007245
      3.69549      0.89710      6.61245        -0.002359     -0.000188      0.004180
      4.54320      3.39146      6.99065        -0.001384      0.002582      0.001473
     -4.60352     -1.84005      8.14815        -0.000947      0.005446     -0.003790
     -1.87289     -0.24982      8.20139         0.007268     -0.000147      0.000802
     -1.86767     -0.30561     11.36286        -0.001693     -0.000574      0.002622
     -0.66401      5.03114      6.38567        -0.003298      0.007033      0.008817
     -0.60657      1.96190      6.47254         0.001689     -0.000769      0.002513
     -0.56737      1.96840      3.34196        -0.002539     -0.002225     -0.000137
      0.73111     -1.93562      8.22418         0.001902      0.002534     -0.007201
      0.75656     -1.94232     11.43893         0.000626      0.006016      0.006695
      0.88212     -4.99709      8.30398        -0.000257      0.004101     -0.004454
      2.09062      0.23460      3.39695         0.002171     -0.002320     -0.003467
      4.92824      1.87826      6.46544         0.001825     -0.005790     -0.002510
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26594876 eV

  ML energy  without entropy=     -319.26594876  ML energy(sigma->0) =     -319.26594876

      MLFF:  cpu time      0.0117: real time      0.0121
     LOOP+:  cpu time      0.0117: real time      0.0121

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10914421
    alpha smaller than MINROT, no rotation 


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      572  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.51410   -14.14502   -13.40894     1.02265    -1.03475    -0.33744
  in kB     -28.90235   -28.16738   -26.70161     2.03643    -2.06053    -0.67195
  external pressure =      -27.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.54 kB
  Total+kin. 34392.983  371859.340  446313.298  -44942.444  382385.978  -57654.255
  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)
 -----------------------------------------------------------------------------------
      2.12467      0.22853      6.50668         0.011462     -0.004730     -0.001963
      0.32532     -4.15414      4.77311        -0.094432     -0.091805     -0.000813
      1.21648     -2.36185      4.80462        -0.003647      0.000004     -0.002172
      0.25859     -1.98171      5.16337         0.001444     -0.000633     -0.004511
      1.42944     -2.43933      3.74010         0.001800      0.000391      0.001477
      1.95581     -2.67753      5.53683        -0.002290      0.000604      0.002050
     -5.02589     -1.76461      9.71724         0.000849     -0.000524      0.001360
     -4.20408     -3.37863      7.78878        -0.000004      0.000212      0.002671
     -3.33747     -0.86512      7.87198        -0.009189     -0.007503      0.001648
     -1.75649      0.13190      9.79178         0.002692      0.002350     -0.005598
     -1.74384      1.34493      2.42571         0.001495      0.001187      0.001789
     -1.71742      1.12237      7.34565         0.001557     -0.000587      0.001660
     -1.04265      1.89665      4.89503         0.001713     -0.000443      0.003806
     -0.78717      3.52107      6.96730         0.001437     -0.009284      0.002294
     -0.73927     -1.33843      7.78502        -0.002070      0.003034      0.001393
     -0.52666     -1.04445     11.90061         0.004333     -0.003290     -0.004007
     -4.46687      1.93422      9.65238         0.091933      0.092465      0.005341
      0.72535     -3.49341      7.69112         0.001985     -0.012717      0.002305
      0.84578      5.57067      6.65888         0.001933      0.000685     -0.001420
      0.77310      1.10150      3.07486         0.012860     -0.007519      0.001055
      0.88040     -1.86728      9.83248        -0.001369     -0.000535     -0.008770
      0.87957      1.42666      6.69253        -0.001173      0.003060      0.001523
      1.47798     -4.92019      9.80402         0.002745      0.000230      0.005439
      1.92775     -1.14820      7.53206        -0.001549      0.001605     -0.000936
      1.94916     -0.51389      4.85092         0.000163      0.003974      0.006636
     -2.09026      1.05673     12.22521         0.002661     -0.001703     -0.003414
     -5.85307     -1.32808      7.24029        -0.000025     -0.008407      0.001238
     -1.75013      5.95479      7.16889         0.004869      0.004406      0.003549
      3.38507      1.20166      3.38137        -0.006994     -0.004407      0.000940
      3.69572      0.89688      6.61213        -0.014120     -0.007349     -0.000707
      4.54290      3.39120      6.99066        -0.001909      0.005717     -0.001594
     -4.60330     -1.84015      8.14830        -0.005918      0.006709     -0.014630
     -1.87272     -0.24966      8.20134         0.004403     -0.003775     -0.002269
     -1.86764     -0.30535     11.36267         0.001953     -0.007473      0.005978
     -0.66357      5.03080      6.38555        -0.009799      0.012267      0.003357
     -0.60648      1.96162      6.47260        -0.003453      0.004169     -0.003628
     -0.56718      1.96808      3.34199        -0.008532      0.007802     -0.004757
      0.73081     -1.93578      8.22388         0.001963      0.003074     -0.000821
      0.75619     -1.94252     11.43862         0.008115      0.010263      0.019133
      0.88217     -4.99726      8.30370        -0.001875      0.015799     -0.003135
      2.09086      0.23441      3.39618        -0.003507     -0.007020     -0.011507
      4.92831      1.87819      6.46506         0.007493     -0.000301      0.000012
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26527548 eV

  ML energy  without entropy=     -319.26527548  ML energy(sigma->0) =     -319.26527548

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.13170462


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      573  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.46090   -14.10272   -13.41225     1.07991    -1.03418    -0.31956
  in kB     -28.79641   -28.08314   -26.70819     2.15046    -2.05940    -0.63635
  external pressure =      -27.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.60 kB
  Total+kin. 34393.089  371859.425  446313.292  -44942.330  382385.979  -57654.220
  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)
 -----------------------------------------------------------------------------------
      2.12478      0.22845      6.50644         0.001868     -0.001286      0.001025
      0.32539     -4.15512      4.77224        -0.021965     -0.020934     -0.000292
      1.21692     -2.36236      4.80423        -0.003685      0.001142     -0.001340
      0.25940     -1.98287      5.16447         0.000452      0.000721     -0.003637
      1.42857     -2.43872      3.73941         0.001664     -0.001266      0.000440
      1.95730     -2.67850      5.53514        -0.001937      0.000446      0.003299
     -5.02558     -1.76465      9.71718        -0.001945     -0.000041      0.004075
     -4.20452     -3.37844      7.78874         0.001629     -0.002943     -0.001325
     -3.33776     -0.86516      7.87208        -0.001412     -0.003536     -0.001121
     -1.75681      0.13223      9.79183         0.001593     -0.002384     -0.002391
     -1.74405      1.34465      2.42604         0.001767      0.002764      0.001659
     -1.71738      1.12240      7.34596         0.002414     -0.000065     -0.002285
     -1.04302      1.89708      4.89507         0.001833      0.000513      0.003572
     -0.78738      3.52125      6.96774         0.000847     -0.006318     -0.001872
     -0.73923     -1.33851      7.78544        -0.003780      0.002763      0.001675
     -0.52656     -1.04463     11.90037         0.000367     -0.000400     -0.001665
     -4.46672      1.93442      9.65110         0.020679      0.022202      0.003994
      0.72562     -3.49340      7.69112         0.000751     -0.009005      0.005327
      0.84560      5.57067      6.65935         0.001651      0.000997     -0.003098
      0.77301      1.10168      3.07535         0.005877     -0.002540     -0.000184
      0.88082     -1.86710      9.83261         0.000208     -0.000773     -0.004145
      0.87953      1.42682      6.69241        -0.003002      0.001913     -0.000731
      1.47814     -4.92026      9.80441         0.000424      0.000721     -0.001853
      1.92768     -1.14823      7.53177        -0.001737      0.000772      0.001153
      1.94913     -0.51387      4.85094        -0.000794     -0.000759      0.005487
     -2.09014      1.05676     12.22524        -0.000745     -0.001019      0.001250
     -5.85322     -1.32796      7.24072        -0.000554     -0.002187     -0.001348
     -1.75033      5.95510      7.16882         0.002520      0.003324      0.001667
      3.38498      1.20155      3.38144        -0.001059     -0.000374      0.001466
      3.69543      0.89703      6.61212        -0.004564     -0.001551     -0.000025
      4.54314      3.39141      6.99064        -0.001853      0.002611      0.001079
     -4.60349     -1.84005      8.14814        -0.001409      0.005873     -0.005303
     -1.87289     -0.24981      8.20139         0.006712     -0.000283      0.000543
     -1.86767     -0.30555     11.36282        -0.001278     -0.000753      0.002662
     -0.66389      5.03104      6.38556        -0.003285      0.006489      0.007336
     -0.60665      1.96189      6.47256        -0.000173      0.000259      0.002298
     -0.56745      1.96841      3.34198        -0.004754     -0.000368     -0.000374
      0.73102     -1.93571      8.22414         0.001097      0.001634     -0.006654
      0.75650     -1.94234     11.43888         0.001227      0.006563      0.007950
      0.88217     -4.99709      8.30395         0.000384      0.005825     -0.004404
      2.09063      0.23446      3.39630         0.001211     -0.003895     -0.011378
      4.92828      1.87828      6.46538         0.002758     -0.004854     -0.002533
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26534393 eV

  ML energy  without entropy=     -319.26534393  ML energy(sigma->0) =     -319.26534393

      MLFF:  cpu time      0.0099: real time      0.0184
     LOOP+:  cpu time      0.0099: real time      0.0184

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.03060240


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      574  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.48927   -14.13112   -13.42944     1.04572    -1.05154    -0.32468
  in kB     -28.85291   -28.13970   -26.74242     2.08237    -2.09396    -0.64654
  external pressure =      -27.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.55 kB
  Total+kin. 34393.032  371859.368  446313.258  -44942.398  382385.945  -57654.230
  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)
 -----------------------------------------------------------------------------------
      2.12477      0.22842      6.50582         0.001863     -0.001932     -0.007081
      0.32608     -4.15202      4.77275        -0.010035      0.022616      0.005437
      1.21372     -2.37033      4.80392        -0.047474     -0.097842     -0.000949
      0.25938     -1.98291      5.16439         0.000156      0.002315     -0.003767
      1.42856     -2.43888      3.73912         0.000675     -0.004537     -0.002448
      1.95713     -2.67896      5.53515        -0.004307     -0.003763      0.003751
     -5.02557     -1.76459      9.71721        -0.001749      0.000718      0.004368
     -4.20454     -3.37840      7.78873         0.001492     -0.002548     -0.001547
     -3.33782     -0.86502      7.87216        -0.001997     -0.002237     -0.000373
     -1.75689      0.13236      9.79184         0.001063     -0.001309     -0.002325
     -1.74403      1.34470      2.42605         0.002015      0.003310      0.001717
     -1.71750      1.12252      7.34606         0.001093      0.001188     -0.001134
     -1.04303      1.89707      4.89506         0.001695      0.000413      0.003514
     -0.78747      3.52124      6.96775        -0.000136     -0.006397     -0.001846
     -0.73925     -1.33854      7.78544        -0.004023      0.002183      0.001347
     -0.52654     -1.04462     11.90037         0.000619     -0.000299     -0.001656
     -4.46476      1.93610      9.65121         0.044512      0.040158      0.003248
      0.72568     -3.49336      7.69090         0.001383     -0.008564      0.003122
      0.84561      5.57065      6.65933         0.001846      0.000793     -0.003354
      0.77301      1.10184      3.07492         0.006016     -0.000905     -0.005137
      0.88081     -1.86711      9.83262         0.000047     -0.000895     -0.004112
      0.87950      1.42695      6.69276        -0.003358      0.003391      0.003386
      1.47817     -4.92021      9.80440         0.000786      0.001300     -0.002116
      1.92769     -1.14822      7.53173        -0.001681      0.000244      0.000152
      1.94977     -0.51141      4.85115         0.007923      0.028595      0.007573
     -2.09011      1.05685     12.22511        -0.000336     -0.000043     -0.000212
     -5.85321     -1.32793      7.24074        -0.000444     -0.001802     -0.001171
     -1.75041      5.95504      7.16904         0.001834      0.002942      0.003703
      3.38513      1.20185      3.38076         0.000407      0.003569     -0.007457
      3.69553      0.89708      6.61245        -0.003439     -0.000827      0.004075
      4.54317      3.39144      6.99065        -0.001407      0.002994      0.001169
     -4.60350     -1.84006      8.14817        -0.001468      0.005610     -0.004988
     -1.87287     -0.24980      8.20139         0.007046     -0.000385      0.000468
     -1.86767     -0.30558     11.36285        -0.001212     -0.001195      0.003010
     -0.66397      5.03111      6.38567        -0.004228      0.007365      0.008620
     -0.60655      1.96186      6.47254         0.000969      0.000013      0.002201
     -0.56733      1.96836      3.34196        -0.003272     -0.001117     -0.000582
      0.73108     -1.93563      8.22415         0.001849      0.002608     -0.006612
      0.75652     -1.94234     11.43889         0.001441      0.006497      0.008088
      0.88212     -4.99711      8.30395        -0.000147      0.005563     -0.004422
      2.09065      0.23460      3.39694         0.001609     -0.002435     -0.003428
      4.92825      1.87825      6.46541         0.002371     -0.005352     -0.002232
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26596070 eV

  ML energy  without entropy=     -319.26596070  ML energy(sigma->0) =     -319.26596070

      MLFF:  cpu time      0.0107: real time      0.0131
     LOOP+:  cpu time      0.0107: real time      0.0131

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10875573
    curvature along the dimer direction:  -12.6109
    trial alpha (deg):    2.2124


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      575  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.50701   -14.14881   -13.43348     1.02386    -1.05230    -0.32557
  in kB     -28.88823   -28.17493   -26.75047     2.03884    -2.09547    -0.64832
  external pressure =      -27.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284117.65 kB
  total pressure  = 284089.71 kB
  Total+kin. 31212.368  381959.099  439097.672  -33753.925  385252.830  -45149.042
  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)
 -----------------------------------------------------------------------------------
      2.12478      0.22841      6.50581         0.001831     -0.002073     -0.007406
      0.32621     -4.15185      4.77272        -0.036689     -0.003237      0.005701
      1.21359     -2.37026      4.80409        -0.041067     -0.100755     -0.010480
      0.25938     -1.98283      5.16443        -0.004275      0.003869     -0.001745
      1.42852     -2.43893      3.73915        -0.000664     -0.003558      0.002666
      1.95712     -2.67890      5.53516        -0.004460     -0.003862      0.004846
     -5.02557     -1.76459      9.71721        -0.001729      0.000562      0.004316
     -4.20454     -3.37841      7.78872         0.001456     -0.002654     -0.001516
     -3.33781     -0.86504      7.87215        -0.001807     -0.002082     -0.000385
     -1.75687      0.13234      9.79184         0.001131     -0.001222     -0.002399
     -1.74403      1.34470      2.42604         0.002066      0.003292      0.001751
     -1.71749      1.12251      7.34605         0.001008      0.001352     -0.001020
     -1.04303      1.89707      4.89506         0.001643      0.000452      0.003663
     -0.78746      3.52124      6.96775        -0.000336     -0.006587     -0.001559
     -0.73925     -1.33855      7.78542        -0.004136      0.002294      0.001347
     -0.52654     -1.04462     11.90037         0.000617     -0.000270     -0.001640
     -4.46479      1.93597      9.65112         0.070681      0.065933      0.003754
      0.72568     -3.49336      7.69093         0.001423     -0.008613      0.002888
      0.84562      5.57065      6.65933         0.001962      0.000797     -0.003327
      0.77302      1.10182      3.07494         0.005535     -0.000627     -0.005096
      0.88081     -1.86711      9.83262         0.000043     -0.000833     -0.004112
      0.87950      1.42695      6.69275        -0.003410      0.003403      0.003413
      1.47817     -4.92022      9.80439         0.000803      0.001255     -0.002144
      1.92769     -1.14824      7.53171        -0.001717      0.000360      0.000308
      1.94980     -0.51148      4.85112         0.007985      0.029637      0.008252
     -2.09011      1.05685     12.22512        -0.000302      0.000035     -0.000298
     -5.85321     -1.32793      7.24074        -0.000464     -0.001851     -0.001213
     -1.75039      5.95506      7.16901         0.001655      0.002787      0.003924
      3.38511      1.20185      3.38075         0.000857      0.003722     -0.007311
      3.69552      0.89708      6.61245        -0.003550     -0.000911      0.004095
      4.54317      3.39144      6.99065        -0.001391      0.002968      0.001141
     -4.60350     -1.84007      8.14817        -0.001509      0.005550     -0.004951
     -1.87287     -0.24981      8.20139         0.006982     -0.000583      0.000451
     -1.86767     -0.30558     11.36285        -0.001292     -0.001411      0.003035
     -0.66397      5.03111      6.38567        -0.004108      0.007752      0.008322
     -0.60655      1.96186      6.47255         0.001283     -0.000282      0.001776
     -0.56733      1.96836      3.34197        -0.003007     -0.001209     -0.000683
      0.73108     -1.93563      8.22415         0.002010      0.002714     -0.006475
      0.75652     -1.94234     11.43889         0.001484      0.006477      0.008086
      0.88212     -4.99711      8.30395        -0.000541      0.005341     -0.004295
      2.09065      0.23459      3.39694         0.001584     -0.002710     -0.003485
      4.92825      1.87824      6.46540         0.002414     -0.005223     -0.002194
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26594675 eV

  ML energy  without entropy=     -319.26594675  ML energy(sigma->0) =     -319.26594675

      MLFF:  cpu time      0.0117: real time      0.0120
     LOOP+:  cpu time      0.0117: real time      0.0120

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10930583
    alpha smaller than MINROT, no rotation 


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      576  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.46696   -14.10833   -13.41768     1.05711    -1.02864    -0.33677
  in kB     -28.80848   -28.09432   -26.71901     2.10506    -2.04837    -0.67061
  external pressure =      -27.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.59 kB
  Total+kin. 34393.077  371859.413  446313.281  -44942.375  382385.991  -57654.254
  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)
 -----------------------------------------------------------------------------------
      2.12468      0.22852      6.50671         0.010439     -0.003871     -0.002666
      0.32508     -4.15425      4.77321        -0.049806     -0.047842      0.000121
      1.21638     -2.36180      4.80465        -0.000241      0.000323     -0.001203
      0.25851     -1.98157      5.16320        -0.000031     -0.000324     -0.004252
      1.42956     -2.43941      3.74018         0.001524      0.000185      0.001583
      1.95562     -2.67741      5.53706        -0.003583      0.000615      0.000681
     -5.02595     -1.76461      9.71730         0.001587     -0.000165     -0.000753
     -4.20401     -3.37868      7.78877        -0.001074      0.002972      0.003476
     -3.33745     -0.86515      7.87195        -0.007117     -0.005766      0.002097
     -1.75643      0.13184      9.79174         0.002526      0.003035     -0.003846
     -1.74380      1.34500      2.42569        -0.000196     -0.000466      0.000554
     -1.71740      1.12237      7.34559         0.000246     -0.002029      0.003346
     -1.04259      1.89660      4.89507         0.001455     -0.000859      0.001684
     -0.78714      3.52098      6.96723         0.001332     -0.003971      0.003081
     -0.73932     -1.33839      7.78500         0.001178      0.000510      0.000349
     -0.52667     -1.04443     11.90062         0.003819     -0.002551     -0.003462
     -4.46666      1.93444      9.65257         0.047312      0.048412      0.004163
      0.72533     -3.49350      7.69118         0.001512     -0.006455      0.000029
      0.84582      5.57068      6.65879         0.000403     -0.000059     -0.000574
      0.77317      1.10145      3.07480         0.009531     -0.006066      0.000882
      0.88036     -1.86731      9.83242        -0.001810     -0.000419     -0.006588
      0.87954      1.42666      6.69253         0.001481      0.001574      0.002164
      1.47797     -4.92017      9.80396         0.002980     -0.000242      0.006551
      1.92774     -1.14819      7.53211        -0.000304      0.002010     -0.002145
      1.94916     -0.51390      4.85098         0.000318      0.004394      0.002805
     -2.09028      1.05672     12.22522         0.003321     -0.001996     -0.004371
     -5.85306     -1.32812      7.24023         0.000838     -0.007254      0.001997
     -1.75008      5.95479      7.16892         0.004331      0.002579      0.002019
      3.38507      1.20167      3.38138        -0.006703     -0.004900      0.000459
      3.69570      0.89684      6.61214        -0.012038     -0.006583     -0.000691
      4.54286      3.39120      6.99068        -0.001101      0.004309     -0.002533
     -4.60330     -1.84009      8.14826        -0.005540      0.002612     -0.011751
     -1.87262     -0.24965      8.20134        -0.000136     -0.003024     -0.003311
     -1.86765     -0.30534     11.36268         0.003368     -0.007230      0.004618
     -0.66356      5.03084      6.38563        -0.008375      0.007689     -0.000004
     -0.60646      1.96159      6.47263        -0.003648      0.004143     -0.005407
     -0.56720      1.96804      3.34199        -0.004530      0.008592     -0.003210
      0.73080     -1.93577      8.22378         0.000158      0.001036      0.002837
      0.75616     -1.94248     11.43868         0.007753      0.007126      0.014358
      0.88217     -4.99722      8.30363        -0.002813      0.012121     -0.000127
      2.09091      0.23436      3.39605        -0.003907     -0.004923     -0.003691
      4.92834      1.87812      6.46500         0.005540      0.002761      0.000731
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26534160 eV

  ML energy  without entropy=     -319.26534160  ML energy(sigma->0) =     -319.26534160

      MLFF:  cpu time      0.0116: real time      0.0122
     LOOP+:  cpu time      0.0116: real time      0.0122

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.06906214


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      577  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.46372   -14.10533   -13.41475     1.06926    -1.03160    -0.32760
  in kB     -28.80201   -28.08834   -26.71318     2.12926    -2.05425    -0.65237
  external pressure =      -27.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.60 kB
  Total+kin. 34393.083  371859.419  446313.287  -44942.351  382385.985  -57654.236
  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)
 -----------------------------------------------------------------------------------
      2.12473      0.22848      6.50657         0.005868     -0.002492     -0.000698
      0.32524     -4.15471      4.77270        -0.034963     -0.033488     -0.000104
      1.21667     -2.36209      4.80442        -0.002077      0.000761     -0.001276
      0.25898     -1.98226      5.16388         0.000215      0.000238     -0.003919
      1.42903     -2.43904      3.73977         0.001602     -0.000590      0.000959
      1.95652     -2.67799      5.53604        -0.002696      0.000521      0.002086
     -5.02575     -1.76463      9.71723        -0.000297     -0.000099      0.001820
     -4.20428     -3.37855      7.78875         0.000367     -0.000181      0.000917
     -3.33762     -0.86516      7.87202        -0.004076     -0.004577      0.000381
     -1.75663      0.13205      9.79179         0.002028      0.000147     -0.003070
     -1.74393      1.34481      2.42588         0.000850      0.001255      0.001143
     -1.71739      1.12238      7.34578         0.001402     -0.000981      0.000343
     -1.04282      1.89686      4.89507         0.001656     -0.000127      0.002691
     -0.78726      3.52113      6.96750         0.001073     -0.005222      0.000441
     -0.73927     -1.33846      7.78523        -0.001466      0.001712      0.001056
     -0.52661     -1.04454     11.90048         0.001979     -0.001404     -0.002504
     -4.46669      1.93443      9.65178         0.033114      0.034430      0.004077
      0.72548     -3.49345      7.69115         0.001106     -0.007815      0.002853
      0.84571      5.57067      6.65909         0.001067      0.000504     -0.001918
      0.77309      1.10157      3.07509         0.007583     -0.004186      0.000313
      0.88061     -1.86720      9.83252        -0.000735     -0.000608     -0.005286
      0.87954      1.42675      6.69247        -0.000909      0.001755      0.000620
      1.47806     -4.92022      9.80420         0.001617      0.000272      0.002069
      1.92771     -1.14821      7.53192        -0.001068      0.001350     -0.000388
      1.94914     -0.51388      4.85096        -0.000275      0.001647      0.004235
     -2.09020      1.05674     12.22523         0.001152     -0.001474     -0.001373
     -5.85315     -1.32803      7.24049         0.000097     -0.004554      0.000213
     -1.75021      5.95496      7.16887         0.003365      0.002977      0.001831
      3.38502      1.20160      3.38141        -0.003693     -0.002486      0.000996
      3.69556      0.89694      6.61213        -0.008053     -0.003901     -0.000336
      4.54301      3.39131      6.99066        -0.001501      0.003404     -0.000607
     -4.60340     -1.84007      8.14820        -0.003338      0.004350     -0.008314
     -1.87277     -0.24973      8.20136         0.003515     -0.001563     -0.001256
     -1.86766     -0.30545     11.36276         0.000891     -0.003777      0.003575
     -0.66374      5.03095      6.38560        -0.005661      0.007049      0.003910
     -0.60656      1.96175      6.47259        -0.001794      0.002072     -0.001298
     -0.56733      1.96824      3.34199        -0.004649      0.003816     -0.001698
      0.73092     -1.93574      8.22397         0.000659      0.001355     -0.002223
      0.75634     -1.94240     11.43879         0.004275      0.006826      0.010942
      0.88217     -4.99715      8.30380        -0.001108      0.008763     -0.002407
      2.09076      0.23442      3.39618        -0.001178     -0.004376     -0.007788
      4.92831      1.87821      6.46520         0.004056     -0.001299     -0.001009
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26535165 eV

  ML energy  without entropy=     -319.26535165  ML energy(sigma->0) =     -319.26535165

      MLFF:  cpu time      0.0099: real time      0.0157
     LOOP+:  cpu time      0.0099: real time      0.0157

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.04841392


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      578  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.49211   -14.13391   -13.43194     1.03502    -1.04895    -0.33272
  in kB     -28.85856   -28.14526   -26.74741     2.06107    -2.08880    -0.66255
  external pressure =      -27.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.55 kB
  Total+kin. 34393.027  371859.362  446313.253  -44942.419  382385.950  -57654.246
  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)
 -----------------------------------------------------------------------------------
      2.12473      0.22845      6.50594         0.005855     -0.003139     -0.008817
      0.32594     -4.15161      4.77321        -0.023052      0.010023      0.005628
      1.21347     -2.37007      4.80412        -0.045965     -0.098252     -0.000767
      0.25896     -1.98230      5.16380        -0.000032      0.001816     -0.004073
      1.42902     -2.43921      3.73948         0.000633     -0.003866     -0.001998
      1.95635     -2.67845      5.53605        -0.005061     -0.003675      0.002528
     -5.02574     -1.76457      9.71726        -0.000101      0.000661      0.002112
     -4.20430     -3.37851      7.78875         0.000231      0.000216      0.000694
     -3.33768     -0.86502      7.87210        -0.004660     -0.003280      0.001128
     -1.75671      0.13217      9.79180         0.001500      0.001218     -0.003004
     -1.74391      1.34486      2.42589         0.001099      0.001802      0.001201
     -1.71751      1.12251      7.34589         0.000086      0.000271      0.001491
     -1.04283      1.89685      4.89506         0.001518     -0.000227      0.002633
     -0.78736      3.52112      6.96751         0.000089     -0.005301      0.000466
     -0.73929     -1.33848      7.78523        -0.001708      0.001129      0.000726
     -0.52659     -1.04453     11.90048         0.002231     -0.001302     -0.002494
     -4.46473      1.93611      9.65190         0.056973      0.052473      0.003328
      0.72554     -3.49341      7.69093         0.001741     -0.007371      0.000654
      0.84572      5.57066      6.65907         0.001262      0.000300     -0.002176
      0.77309      1.10173      3.07467         0.007724     -0.002554     -0.004639
      0.88059     -1.86721      9.83253        -0.000895     -0.000731     -0.005254
      0.87951      1.42688      6.69282        -0.001263      0.003231      0.004740
      1.47809     -4.92017      9.80418         0.001979      0.000851      0.001805
      1.92771     -1.14821      7.53189        -0.001011      0.000816     -0.001395
      1.94979     -0.51143      4.85117         0.008451      0.031009      0.006298
     -2.09018      1.05683     12.22510         0.001562     -0.000498     -0.002832
     -5.85314     -1.32801      7.24051         0.000207     -0.004170      0.000390
     -1.75029      5.95490      7.16909         0.002681      0.002598      0.003869
      3.38517      1.20190      3.38073        -0.002230      0.001458     -0.007931
      3.69565      0.89700      6.61246        -0.006923     -0.003175      0.003765
      4.54304      3.39134      6.99067        -0.001056      0.003789     -0.000516
     -4.60341     -1.84008      8.14823        -0.003397      0.004086     -0.007999
     -1.87275     -0.24973      8.20136         0.003849     -0.001663     -0.001331
     -1.86767     -0.30549     11.36278         0.000957     -0.004218      0.003922
     -0.66382      5.03102      6.38571        -0.006604      0.007924      0.005196
     -0.60646      1.96172      6.47257        -0.000654      0.001824     -0.001395
     -0.56721      1.96818      3.34197        -0.003167      0.003065     -0.001905
      0.73098     -1.93566      8.22398         0.001409      0.002328     -0.002180
      0.75636     -1.94241     11.43880         0.004489      0.006759      0.011080
      0.88212     -4.99717      8.30380        -0.001634      0.008501     -0.002426
      2.09078      0.23456      3.39682        -0.000782     -0.002928      0.000188
      4.92828      1.87817      6.46523         0.003670     -0.001798     -0.000708
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26597238 eV

  ML energy  without entropy=     -319.26597238  ML energy(sigma->0) =     -319.26597238

      MLFF:  cpu time      0.0101: real time      0.0140
     LOOP+:  cpu time      0.0101: real time      0.0140

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10847492
    curvature along the dimer direction:  -12.6172
    trial alpha (deg):    2.2164


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      579  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.50936   -14.15128   -13.43613     1.01342    -1.04972    -0.33360
  in kB     -28.89291   -28.17986   -26.75574     2.01805    -2.09033    -0.66430
  external pressure =      -27.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284146.88 kB
  total pressure  = 284118.94 kB
  Total+kin. 31133.173  382268.732  438954.904  -33475.375  385321.639  -44857.533
  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)
 -----------------------------------------------------------------------------------
      2.12473      0.22844      6.50593         0.005838     -0.003283     -0.009141
      0.32606     -4.15144      4.77318        -0.049290     -0.015417      0.005926
      1.21333     -2.37000      4.80429        -0.039294     -0.101263     -0.010720
      0.25896     -1.98222      5.16383        -0.004655      0.003449     -0.001966
      1.42899     -2.43926      3.73951        -0.000773     -0.002867      0.003376
      1.95634     -2.67839      5.53606        -0.005203     -0.003785      0.003668
     -5.02574     -1.76457      9.71726        -0.000080      0.000505      0.002065
     -4.20430     -3.37852      7.78874         0.000194      0.000105      0.000725
     -3.33767     -0.86504      7.87209        -0.004468     -0.003121      0.001116
     -1.75669      0.13215      9.79180         0.001566      0.001308     -0.003081
     -1.74391      1.34486      2.42588         0.001149      0.001784      0.001235
     -1.71750      1.12250      7.34588        -0.000004      0.000433      0.001610
     -1.04283      1.89685      4.89506         0.001466     -0.000189      0.002784
     -0.78735      3.52112      6.96751        -0.000110     -0.005496      0.000753
     -0.73929     -1.33849      7.78522        -0.001826      0.001246      0.000729
     -0.52659     -1.04453     11.90048         0.002227     -0.001273     -0.002478
     -4.46476      1.93598      9.65181         0.082718      0.077841      0.003811
      0.72554     -3.49341      7.69095         0.001780     -0.007427      0.000420
      0.84572      5.57066      6.65907         0.001381      0.000305     -0.002148
      0.77309      1.10171      3.07468         0.007242     -0.002277     -0.004594
      0.88059     -1.86721      9.83252        -0.000900     -0.000667     -0.005252
      0.87951      1.42687      6.69281        -0.001322      0.003246      0.004765
      1.47809     -4.92017      9.80418         0.001998      0.000806      0.001780
      1.92771     -1.14823      7.53187        -0.001047      0.000939     -0.001241
      1.94981     -0.51149      4.85114         0.008503      0.032036      0.007041
     -2.09018      1.05682     12.22511         0.001600     -0.000424     -0.002924
     -5.85314     -1.32800      7.24051         0.000186     -0.004218      0.000348
     -1.75028      5.95491      7.16906         0.002504      0.002437      0.004088
      3.38515      1.20191      3.38072        -0.001772      0.001612     -0.007782
      3.69565      0.89700      6.61246        -0.007052     -0.003269      0.003784
      4.54304      3.39134      6.99067        -0.001039      0.003759     -0.000546
     -4.60341     -1.84009      8.14823        -0.003439      0.004027     -0.007961
     -1.87274     -0.24973      8.20136         0.003787     -0.001867     -0.001351
     -1.86766     -0.30549     11.36278         0.000876     -0.004436      0.003952
     -0.66382      5.03102      6.38570        -0.006488      0.008320      0.004893
     -0.60646      1.96172      6.47258        -0.000334      0.001533     -0.001823
     -0.56722      1.96818      3.34197        -0.002894      0.002973     -0.002009
      0.73098     -1.93566      8.22398         0.001574      0.002436     -0.002044
      0.75636     -1.94241     11.43880         0.004532      0.006740      0.011077
      0.88213     -4.99717      8.30380        -0.002047      0.008276     -0.002296
      2.09078      0.23454      3.39682        -0.000803     -0.003174      0.000081
      4.92828      1.87817      6.46523         0.003717     -0.001662     -0.000672
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26595249 eV

  ML energy  without entropy=     -319.26595249  ML energy(sigma->0) =     -319.26595249

      MLFF:  cpu time      0.0100: real time      0.0204
     LOOP+:  cpu time      0.0100: real time      0.0204

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.11364829
    alpha smaller than MINROT, no rotation 


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      580  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.41690   -14.06410   -13.42532     1.09275    -1.02294    -0.33807
  in kB     -28.70878   -28.00624   -26.73422     2.17602    -2.03701    -0.67320
  external pressure =      -27.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.65 kB
  Total+kin. 34393.177  371859.502  446313.266  -44942.304  382386.002  -57654.257
  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)
 -----------------------------------------------------------------------------------
      2.12468      0.22853      6.50683         0.011427     -0.004165     -0.004277
      0.32467     -4.15410      4.77366        -0.001879     -0.000557      0.001428
      1.21611     -2.36154      4.80483         0.002853      0.000974     -0.000505
      0.25809     -1.98097      5.16258        -0.000974     -0.000582     -0.004389
      1.43003     -2.43974      3.74055         0.001288      0.000406      0.001959
      1.95483     -2.67691      5.53796        -0.004791      0.000421     -0.001004
     -5.02611     -1.76459      9.71736         0.003214      0.000055     -0.004449
     -4.20377     -3.37879      7.78879        -0.002682      0.006439      0.005412
     -3.33734     -0.86519      7.87189        -0.007515     -0.005150      0.003404
     -1.75624      0.13166      9.79168         0.002588      0.005098     -0.002868
     -1.74367      1.34516      2.42554        -0.001603     -0.002560     -0.000278
     -1.71739      1.12235      7.34542        -0.001196     -0.003197      0.005853
     -1.04238      1.89638      4.89509         0.000980     -0.001547     -0.001319
     -0.78702      3.52081      6.96700         0.001379      0.001003      0.005043
     -0.73937     -1.33833      7.78480         0.004617     -0.001844     -0.000826
     -0.52670     -1.04435     11.90071         0.005097     -0.003006     -0.003463
     -4.46637      1.93471      9.65328        -0.000899      0.000831      0.002764
      0.72520     -3.49361      7.69122         0.001379     -0.000813     -0.003307
      0.84593      5.57069      6.65852        -0.001348     -0.001151      0.000837
      0.77331      1.10131      3.07455         0.006492     -0.005007      0.001116
      0.88014     -1.86741      9.83228        -0.002699     -0.000269     -0.003685
      0.87954      1.42660      6.69260         0.004126      0.000606      0.003343
      1.47790     -4.92013      9.80376         0.003955     -0.000806      0.009358
      1.92776     -1.14817      7.53226         0.000562      0.002072     -0.003697
      1.94917     -0.51389      4.85103         0.000608      0.005666     -0.000443
     -2.09034      1.05668     12.22520         0.004505     -0.001847     -0.006131
     -5.85298     -1.32823      7.24000         0.001706     -0.007729      0.003432
     -1.74994      5.95467      7.16898         0.004318      0.001176      0.001141
      3.38508      1.20170      3.38136        -0.007337     -0.006189     -0.000167
      3.69576      0.89673      6.61214        -0.010341     -0.005976     -0.001025
      4.54272      3.39114      6.99069        -0.000213      0.003987     -0.004260
     -4.60323     -1.84008      8.14825        -0.006067     -0.001023     -0.010677
     -1.87247     -0.24959      8.20130        -0.005234     -0.003701     -0.004917
     -1.86764     -0.30527     11.36265         0.005437     -0.008740      0.003563
     -0.66346      5.03081      6.38569        -0.008530      0.004514     -0.004481
     -0.60639      1.96147      6.47265        -0.004095      0.004723     -0.008010
     -0.56712      1.96790      3.34198        -0.000870      0.010925     -0.003154
      0.73071     -1.93579      8.22359        -0.000804     -0.000127      0.007283
      0.75604     -1.94249     11.43867         0.009074      0.004970      0.011531
      0.88217     -4.99721      8.30346        -0.004312      0.010190      0.003183
      2.09102      0.23428      3.39587        -0.005354     -0.004036      0.004033
      4.92841      1.87804      6.46481         0.003141      0.005965      0.002650
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26536047 eV

  ML energy  without entropy=     -319.26536047  ML energy(sigma->0) =     -319.26536047

      MLFF:  cpu time      0.0102: real time      0.0140
     LOOP+:  cpu time      0.0102: real time      0.0140

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.01549221


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      581  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.43471   -14.07983   -13.42127     1.08380    -1.02624    -0.33407
  in kB     -28.74426   -28.03756   -26.72615     2.15819    -2.04358    -0.66525
  external pressure =      -27.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.63 kB
  Total+kin. 34393.141  371859.470  446313.274  -44942.322  382385.995  -57654.249
  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)
 -----------------------------------------------------------------------------------
      2.12470      0.22852      6.50673         0.009307     -0.003528     -0.002912
      0.32489     -4.15434      4.77329        -0.014483     -0.013116      0.000849
      1.21632     -2.36175      4.80467         0.000974      0.000893     -0.000799
      0.25843     -1.98146      5.16308        -0.000533     -0.000265     -0.004204
      1.42965     -2.43947      3.74025         0.001411      0.000025      0.001564
      1.95547     -2.67732      5.53723        -0.003985      0.000456      0.000186
     -5.02598     -1.76460      9.71731         0.001875     -0.000004     -0.002060
     -4.20396     -3.37870      7.78878        -0.001520      0.003917      0.003699
     -3.33745     -0.86517      7.87194        -0.006204     -0.004931      0.002252
     -1.75639      0.13181      9.79172         0.002374      0.003212     -0.002945
     -1.74377      1.34503      2.42567        -0.000668     -0.001107      0.000264
     -1.71739      1.12236      7.34556        -0.000205     -0.002352      0.003752
     -1.04255      1.89656      4.89508         0.001238     -0.001006      0.000210
     -0.78711      3.52093      6.96719         0.001262     -0.001371      0.003289
     -0.73933     -1.33838      7.78496         0.002298     -0.000488     -0.000108
     -0.52666     -1.04443     11.90062         0.003908     -0.002396     -0.003097
     -4.46649      1.93461      9.65271         0.012060      0.013644      0.003260
      0.72531     -3.49355      7.69120         0.001275     -0.003483     -0.000959
      0.84585      5.57068      6.65873        -0.000427     -0.000520     -0.000214
      0.77322      1.10141      3.07476         0.006908     -0.004694      0.000810
      0.88032     -1.86733      9.83237        -0.001951     -0.000399     -0.004295
      0.87954      1.42666      6.69255         0.002206      0.001044      0.002305
      1.47796     -4.92016      9.80393         0.003064     -0.000395      0.006579
      1.92774     -1.14818      7.53213        -0.000059      0.001797     -0.002437
      1.94916     -0.51389      4.85100         0.000271      0.004134      0.001339
     -2.09029      1.05670     12.22521         0.003226     -0.001705     -0.004317
     -5.85305     -1.32815      7.24019         0.001094     -0.006519      0.002205
     -1.75005      5.95478      7.16894         0.003955      0.001863      0.001404
      3.38506      1.20166      3.38138        -0.005947     -0.004777      0.000276
      3.69568      0.89681      6.61214        -0.009469     -0.005185     -0.000762
      4.54283      3.39120      6.99068        -0.000704      0.003765     -0.002868
     -4.60330     -1.84008      8.14823        -0.005028      0.001024     -0.009776
     -1.87259     -0.24964      8.20133        -0.001899     -0.002887     -0.003522
     -1.86765     -0.30534     11.36269         0.003704     -0.006848      0.003567
     -0.66357      5.03086      6.38566        -0.007437      0.005480     -0.001283
     -0.60645      1.96158      6.47263        -0.003218      0.003712     -0.005451
     -0.56720      1.96803      3.34198        -0.002310      0.008217     -0.002599
      0.73079     -1.93577      8.22374        -0.000246      0.000438      0.003660
      0.75616     -1.94245     11.43871         0.007245      0.005678      0.011306
      0.88217     -4.99719      8.30359        -0.003090      0.009646      0.001052
      2.09092      0.23433      3.39599        -0.003762     -0.004167     -0.000471
      4.92837      1.87810      6.46496         0.003490      0.003197      0.001255
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26536587 eV

  ML energy  without entropy=     -319.26536587  ML energy(sigma->0) =     -319.26536587

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.01955744


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      582  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.46323   -14.10849   -13.43848     1.04955    -1.04356    -0.33916
  in kB     -28.80104   -28.09464   -26.76043     2.08999    -2.07807    -0.67538
  external pressure =      -27.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.58 kB
  Total+kin. 34393.084  371859.413  446313.240  -44942.390  382385.961  -57654.259
  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)
 -----------------------------------------------------------------------------------
      2.12469      0.22848      6.50610         0.009287     -0.004177     -0.011046
      0.32558     -4.15123      4.77380        -0.002648      0.030399      0.006601
      1.21312     -2.36972      4.80437        -0.043033     -0.098117     -0.000137
      0.25841     -1.98150      5.16300        -0.000708      0.001289     -0.004391
      1.42963     -2.43964      3.73996         0.000466     -0.003259     -0.001481
      1.95530     -2.67778      5.53724        -0.006346     -0.003729      0.000614
     -5.02597     -1.76455      9.71734         0.002072      0.000756     -0.001771
     -4.20398     -3.37866      7.78877        -0.001656      0.004317      0.003476
     -3.33751     -0.86504      7.87202        -0.006788     -0.003637      0.002998
     -1.75647      0.13193      9.79173         0.001849      0.004280     -0.002878
     -1.74375      1.34507      2.42568        -0.000420     -0.000559      0.000321
     -1.71751      1.12249      7.34566        -0.001518     -0.001100      0.004897
     -1.04256      1.89655      4.89508         0.001099     -0.001105      0.000151
     -0.78721      3.52092      6.96720         0.000279     -0.001448      0.003312
     -0.73936     -1.33840      7.78497         0.002056     -0.001073     -0.000439
     -0.52665     -1.04442     11.90062         0.004161     -0.002294     -0.003087
     -4.46453      1.93628      9.65282         0.035992      0.031710      0.002485
      0.72536     -3.49351      7.69098         0.001912     -0.003039     -0.003153
      0.84586      5.57066      6.65872        -0.000232     -0.000724     -0.000472
      0.77322      1.10157      3.07433         0.007051     -0.003064     -0.004142
      0.88030     -1.86734      9.83238        -0.002112     -0.000522     -0.004265
      0.87951      1.42679      6.69290         0.001855      0.002520      0.006428
      1.47799     -4.92012      9.80391         0.003425      0.000184      0.006313
      1.92774     -1.14818      7.53209        -0.000001      0.001257     -0.003451
      1.94981     -0.51143      4.85121         0.009011      0.033510      0.003364
     -2.09026      1.05679     12.22508         0.003636     -0.000726     -0.005773
     -5.85304     -1.32812      7.24020         0.001204     -0.006135      0.002382
     -1.75012      5.95472      7.16916         0.003272      0.001494      0.003445
      3.38520      1.20197      3.38069        -0.004489     -0.000832     -0.008655
      3.69577      0.89686      6.61247        -0.008331     -0.004456      0.003340
      4.54286      3.39124      6.99069        -0.000259      0.004152     -0.002776
     -4.60330     -1.84009      8.14826        -0.005086      0.000760     -0.009461
     -1.87256     -0.24964      8.20132        -0.001565     -0.002985     -0.003597
     -1.86765     -0.30537     11.36272         0.003771     -0.007290      0.003914
     -0.66365      5.03094      6.38577        -0.008380      0.006355      0.000008
     -0.60635      1.96155      6.47261        -0.002081      0.003463     -0.005547
     -0.56708      1.96797      3.34196        -0.000826      0.007462     -0.002806
      0.73085     -1.93569      8.22374         0.000502      0.001412      0.003704
      0.75617     -1.94246     11.43872         0.007458      0.005611      0.011444
      0.88212     -4.99720      8.30359        -0.003611      0.009385      0.001032
      2.09094      0.23448      3.39662        -0.003370     -0.002744      0.007545
      4.92834      1.87807      6.46499         0.003103      0.002696      0.001557
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26599043 eV

  ML energy  without entropy=     -319.26599043  ML energy(sigma->0) =     -319.26599043

      MLFF:  cpu time      0.0099: real time      0.0200
     LOOP+:  cpu time      0.0099: real time      0.0200

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10713952
    curvature along the dimer direction:  -12.6227
    trial alpha (deg):    2.2317


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      583  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.47998   -14.12554   -13.44282     1.02814    -1.04436    -0.34003
  in kB     -28.83439   -28.12860   -26.76907     2.04736    -2.07966    -0.67710
  external pressure =      -27.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284190.56 kB
  total pressure  = 284162.65 kB
  Total+kin. 31151.458  382635.141  438701.342  -33134.567  385350.001  -44472.376
  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)
 -----------------------------------------------------------------------------------
      2.12470      0.22847      6.50609         0.009284     -0.004320     -0.011368
      0.32570     -4.15106      4.77377        -0.028523      0.005307      0.006938
      1.21298     -2.36965      4.80455        -0.036013     -0.101273     -0.010635
      0.25841     -1.98142      5.16303        -0.005591      0.003037     -0.002169
      1.42960     -2.43969      3.73999        -0.001027     -0.002231      0.004228
      1.95529     -2.67772      5.53725        -0.006477     -0.003846      0.001808
     -5.02596     -1.76454      9.71734         0.002092      0.000601     -0.001810
     -4.20398     -3.37866      7.78877        -0.001693      0.004199      0.003507
     -3.33750     -0.86505      7.87201        -0.006592     -0.003473      0.002987
     -1.75645      0.13191      9.79173         0.001913      0.004372     -0.002959
     -1.74375      1.34507      2.42568        -0.000371     -0.000577      0.000355
     -1.71750      1.12247      7.34566        -0.001613     -0.000941      0.005022
     -1.04256      1.89655      4.89508         0.001047     -0.001067      0.000305
     -0.78720      3.52092      6.96720         0.000079     -0.001650      0.003602
     -0.73936     -1.33841      7.78495         0.001935     -0.000952     -0.000436
     -0.52665     -1.04442     11.90062         0.004157     -0.002264     -0.003071
     -4.46456      1.93616      9.65274         0.061370      0.056732      0.002942
      0.72536     -3.49351      7.69100         0.001951     -0.003091     -0.003387
      0.84586      5.57066      6.65872        -0.000110     -0.000718     -0.000444
      0.77323      1.10155      3.07435         0.006572     -0.002792     -0.004092
      0.88030     -1.86734      9.83238        -0.002116     -0.000456     -0.004261
      0.87951      1.42678      6.69289         0.001791      0.002535      0.006451
      1.47799     -4.92012      9.80391         0.003447      0.000140      0.006294
      1.92775     -1.14820      7.53207        -0.000038      0.001387     -0.003299
      1.94983     -0.51150      4.85119         0.009049      0.034509      0.004214
     -2.09026      1.05679     12.22509         0.003680     -0.000658     -0.005871
     -5.85304     -1.32812      7.24020         0.001182     -0.006182      0.002339
     -1.75011      5.95473      7.16913         0.003099      0.001316      0.003657
      3.38519      1.20197      3.38068        -0.004027     -0.000680     -0.008501
      3.69577      0.89686      6.61247        -0.008485     -0.004566      0.003359
      4.54286      3.39123      6.99069        -0.000242      0.004117     -0.002807
     -4.60330     -1.84009      8.14826        -0.005130      0.000698     -0.009423
     -1.87256     -0.24964      8.20132        -0.001628     -0.003193     -0.003617
     -1.86765     -0.30538     11.36272         0.003688     -0.007508      0.003948
     -0.66364      5.03094      6.38576        -0.008268      0.006763     -0.000303
     -0.60636      1.96155      6.47261        -0.001753      0.003176     -0.005980
     -0.56708      1.96797      3.34196        -0.000545      0.007372     -0.002913
      0.73085     -1.93569      8.22374         0.000670      0.001517      0.003839
      0.75617     -1.94246     11.43872         0.007503      0.005593      0.011442
      0.88213     -4.99721      8.30359        -0.004045      0.009151      0.001166
      2.09095      0.23446      3.39662        -0.003380     -0.002929      0.007353
      4.92834      1.87807      6.46499         0.003160      0.002844      0.001590
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26597944 eV

  ML energy  without entropy=     -319.26597944  ML energy(sigma->0) =     -319.26597944

      MLFF:  cpu time      0.0107: real time      0.0130
     LOOP+:  cpu time      0.0107: real time      0.0130

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10801077
    alpha smaller than MINROT, no rotation 


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      584  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.37011   -13.99777   -13.42304     1.15863    -1.03724    -0.27429
  in kB     -28.61562   -27.87416   -26.72968     2.30721    -2.06548    -0.54620
  external pressure =      -27.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.72 kB
  Total+kin. 34393.270  371859.634  446313.270  -44942.173  382385.973  -57654.130
  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)
 -----------------------------------------------------------------------------------
      2.12517      0.22831      6.50636        -0.018081      0.001735      0.002507
      0.32474     -4.15547      4.77247         0.097030      0.095411      0.001798
      1.21685     -2.36224      4.80427        -0.006646      0.004827     -0.000531
      0.25920     -1.98263      5.16404         0.000408      0.000816     -0.003638
      1.42882     -2.43885      3.73963         0.002197     -0.002371     -0.001977
      1.95680     -2.67827      5.53552         0.000760     -0.001210      0.005308
     -5.02557     -1.76464      9.71710        -0.003538      0.000090     -0.002416
     -4.20449     -3.37831      7.78891         0.002085     -0.007102     -0.005491
     -3.33798     -0.86537      7.87216         0.007352      0.002693     -0.003684
     -1.75663      0.13230      9.79169         0.000170     -0.007113      0.003864
     -1.74403      1.34467      2.42598         0.004777      0.003783      0.004628
     -1.71740      1.12229      7.34606         0.003898      0.005380     -0.009475
     -1.04289      1.89694      4.89507        -0.000544      0.001411     -0.007075
     -0.78727      3.52115      6.96779        -0.001265      0.004710     -0.004982
     -0.73913     -1.33851      7.78534        -0.007171      0.001639      0.000072
     -0.52640     -1.04470     11.90028         0.001929      0.000269      0.003271
     -4.46622      1.93499      9.65152        -0.097415     -0.093932      0.000970
      0.72562     -3.49356      7.69108        -0.000685      0.005047      0.003509
      0.84562      5.57064      6.65923        -0.002265     -0.001704     -0.003110
      0.77335      1.10143      3.07528        -0.021847      0.014606     -0.001012
      0.88064     -1.86716      9.83239         0.001718     -0.001136      0.022674
      0.87964      1.42683      6.69254        -0.008954      0.001650     -0.003752
      1.47824     -4.92026      9.80462        -0.001651      0.001324     -0.014364
      1.92770     -1.14814      7.53172        -0.005687     -0.006854      0.005370
      1.94915     -0.51368      4.85100        -0.002359     -0.008508      0.003589
     -2.09002      1.05668     12.22504        -0.008958      0.007005      0.011781
     -5.85314     -1.32828      7.24073        -0.002295      0.008023     -0.004719
     -1.75011      5.95512      7.16890        -0.003483      0.001524      0.000312
      3.38474      1.20136      3.38144         0.014692      0.008146      0.001873
      3.69507      0.89676      6.61209         0.031566      0.020507     -0.000701
      4.54305      3.39153      6.99052        -0.000003     -0.000469      0.003032
     -4.60368     -1.84002      8.14774         0.008599      0.004139      0.018340
     -1.87293     -0.24990      8.20122         0.006132     -0.001487      0.006670
     -1.86750     -0.30582     11.36295        -0.007798      0.008570     -0.009432
     -0.66415      5.03123      6.38551         0.009816     -0.005639      0.006021
     -0.60676      1.96199      6.47233         0.011548     -0.009697      0.016248
     -0.56750      1.96871      3.34187         0.009338     -0.017451      0.001693
      0.73096     -1.93571      8.22424         0.005866      0.004448     -0.017128
      0.75676     -1.94212     11.43934        -0.010190     -0.002843     -0.022439
      0.88203     -4.99670      8.30394         0.003510     -0.021538     -0.003670
      2.09051      0.23426      3.39625         0.008476     -0.001008     -0.004850
      4.92844      1.87840      6.46536        -0.021031     -0.017690      0.000918
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26521876 eV

  ML energy  without entropy=     -319.26521876  ML energy(sigma->0) =     -319.26521876

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.13609341


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      585  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.42098   -14.06228   -13.42165     1.09979    -1.02860    -0.32127
  in kB     -28.71692   -28.00262   -26.72692     2.19004    -2.04829    -0.63975
  external pressure =      -27.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.65 kB
  Total+kin. 34393.168  371859.505  446313.273  -44942.290  382385.991  -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)
 -----------------------------------------------------------------------------------
      2.12480      0.22847      6.50665         0.003443     -0.002394     -0.001751
      0.32486     -4.15458      4.77312         0.009329      0.010082      0.001039
      1.21644     -2.36186      4.80459        -0.000658      0.001736     -0.000741
      0.25860     -1.98171      5.16328        -0.000338     -0.000032     -0.004080
      1.42947     -2.43934      3.74012         0.001582     -0.000489      0.000797
      1.95575     -2.67752      5.53686        -0.002965      0.000099      0.001290
     -5.02589     -1.76461      9.71727         0.000715      0.000017     -0.002137
     -4.20408     -3.37862      7.78881        -0.000749      0.001558      0.001731
     -3.33756     -0.86522      7.87199        -0.003302     -0.003299      0.000981
     -1.75644      0.13191      9.79171         0.001901      0.001001     -0.001484
     -1.74383      1.34495      2.42574         0.000498     -0.000060      0.001198
     -1.71739      1.12235      7.34567         0.000676     -0.000694      0.000917
     -1.04262      1.89664      4.89508         0.000856     -0.000488     -0.001350
     -0.78715      3.52098      6.96732         0.000721     -0.000066      0.001518
     -0.73929     -1.33841      7.78505         0.000269     -0.000032     -0.000068
     -0.52661     -1.04448     11.90055         0.003485     -0.001824     -0.001732
     -4.46643      1.93469      9.65245        -0.011315     -0.009350      0.002780
      0.72537     -3.49355      7.69117         0.000855     -0.001657     -0.000001
      0.84580      5.57067      6.65884        -0.000821     -0.000774     -0.000834
      0.77325      1.10141      3.07487         0.000747     -0.000560      0.000422
      0.88039     -1.86729      9.83238        -0.001166     -0.000557      0.001483
      0.87956      1.42669      6.69254        -0.000186      0.001173      0.001007
      1.47802     -4.92019      9.80408         0.002053     -0.000027      0.002090
      1.92773     -1.14817      7.53204        -0.001264     -0.000056     -0.000766
      1.94916     -0.51384      4.85100        -0.000293      0.001426      0.001820
     -2.09023      1.05670     12.22518         0.000610      0.000166     -0.000862
     -5.85307     -1.32818      7.24030         0.000369     -0.003411      0.000722
     -1.75006      5.95485      7.16893         0.002362      0.001789      0.001169
      3.38499      1.20160      3.38139        -0.001523     -0.002008      0.000617
      3.69555      0.89680      6.61213        -0.000679      0.000320     -0.000752
      4.54288      3.39127      6.99064        -0.000554      0.002857     -0.001603
     -4.60338     -1.84006      8.14812        -0.002116      0.001692     -0.003759
     -1.87266     -0.24970      8.20130        -0.000178     -0.002588     -0.001338
     -1.86762     -0.30544     11.36275         0.001242     -0.003546      0.000780
     -0.66369      5.03094      6.38563        -0.003741      0.003098      0.000283
     -0.60652      1.96167      6.47256        -0.000052      0.000836     -0.000804
     -0.56726      1.96817      3.34196         0.000190      0.002719     -0.001681
      0.73083     -1.93576      8.22385         0.001065      0.001297     -0.000789
      0.75629     -1.94238     11.43885         0.003518      0.003856      0.004076
      0.88214     -4.99708      8.30367        -0.001672      0.002963      0.000037
      2.09083      0.23432      3.39605        -0.001142     -0.003489     -0.001408
      4.92839      1.87817      6.46505        -0.001770     -0.001283      0.001184
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26537769 eV

  ML energy  without entropy=     -319.26537769  ML energy(sigma->0) =     -319.26537769

      MLFF:  cpu time      0.0099: real time      0.0194
     LOOP+:  cpu time      0.0099: real time      0.0194

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.01493928


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      586  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.44953   -14.09079   -13.43884     1.06559    -1.04591    -0.32635
  in kB     -28.77376   -28.05940   -26.76116     2.12193    -2.08276    -0.64987
  external pressure =      -27.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.60 kB
  Total+kin. 34393.112  371859.448  446313.239  -44942.359  382385.956  -57654.233
  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)
 -----------------------------------------------------------------------------------
      2.12480      0.22844      6.50602         0.003432     -0.003042     -0.009874
      0.32555     -4.15147      4.77363         0.021147      0.053635      0.006797
      1.21323     -2.36983      4.80428        -0.044620     -0.097250     -0.000132
      0.25857     -1.98175      5.16320        -0.000536      0.001526     -0.004257
      1.42946     -2.43950      3.73983         0.000628     -0.003771     -0.002218
      1.95559     -2.67799      5.53687        -0.005325     -0.004088      0.001725
     -5.02588     -1.76455      9.71730         0.000912      0.000777     -0.001846
     -4.20410     -3.37858      7.78880        -0.000885      0.001955      0.001508
     -3.33762     -0.86508      7.87206        -0.003886     -0.002004      0.001727
     -1.75652      0.13204      9.79172         0.001374      0.002072     -0.001418
     -1.74381      1.34500      2.42575         0.000746      0.000488      0.001256
     -1.71751      1.12247      7.34577        -0.000640      0.000558      0.002065
     -1.04263      1.89663      4.89508         0.000718     -0.000587     -0.001408
     -0.78724      3.52097      6.96733        -0.000262     -0.000144      0.001541
     -0.73932     -1.33843      7.78505         0.000026     -0.000616     -0.000398
     -0.52659     -1.04447     11.90055         0.003737     -0.001723     -0.001722
     -4.46447      1.93636      9.65257         0.012624      0.008637      0.001999
      0.72543     -3.49351      7.69095         0.001491     -0.001217     -0.002198
      0.84581      5.57066      6.65883        -0.000626     -0.000979     -0.001093
      0.77325      1.10157      3.07444         0.000890      0.001071     -0.004530
      0.88037     -1.86731      9.83238        -0.001327     -0.000680      0.001514
      0.87953      1.42683      6.69290        -0.000541      0.002651      0.005128
      1.47805     -4.92014      9.80406         0.002414      0.000552      0.001825
      1.92773     -1.14817      7.53201        -0.001207     -0.000592     -0.001776
      1.94980     -0.51139      4.85121         0.008443      0.030800      0.003857
     -2.09021      1.05679     12.22505         0.001020      0.001143     -0.002322
     -5.85306     -1.32815      7.24032         0.000479     -0.003027      0.000899
     -1.75014      5.95479      7.16915         0.001679      0.001422      0.003210
      3.38513      1.20190      3.38070        -0.000060      0.001937     -0.008312
      3.69564      0.89685      6.61246         0.000455      0.001049      0.003351
      4.54291      3.39131      6.99065        -0.000108      0.003243     -0.001512
     -4.60338     -1.84008      8.14815        -0.002175      0.001430     -0.003444
     -1.87264     -0.24969      8.20130         0.000156     -0.002687     -0.001414
     -1.86762     -0.30548     11.36277         0.001309     -0.003988      0.001128
     -0.66377      5.03102      6.38574        -0.004685      0.003974      0.001572
     -0.60642      1.96164      6.47254         0.001089      0.000588     -0.000899
     -0.56714      1.96812      3.34194         0.001676      0.001965     -0.001889
      0.73089     -1.93567      8.22385         0.001814      0.002272     -0.000746
      0.75630     -1.94239     11.43886         0.003732      0.003789      0.004214
      0.88209     -4.99710      8.30367        -0.002200      0.002704      0.000017
      2.09086      0.23446      3.39668        -0.000751     -0.002059      0.006591
      4.92835      1.87813      6.46508        -0.002160     -0.001786      0.001486
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26599999 eV

  ML energy  without entropy=     -319.26599999  ML energy(sigma->0) =     -319.26599999

      MLFF:  cpu time      0.0110: real time      0.0122
     LOOP+:  cpu time      0.0110: real time      0.0122

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10699759
    curvature along the dimer direction:  -12.6190
    trial alpha (deg):    2.2329


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      587  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.46653   -14.10801   -13.44314     1.04401    -1.04671    -0.32722
  in kB     -28.80761   -28.09369   -26.76971     2.07897    -2.08435    -0.65160
  external pressure =      -27.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284178.36 kB
  total pressure  = 284150.47 kB
  Total+kin. 31244.437  382471.163  438735.820  -33269.404  385299.682  -44599.332
  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)
 -----------------------------------------------------------------------------------
      2.12480      0.22843      6.50602         0.003414     -0.003182     -0.010199
      0.32567     -4.15130      4.77360        -0.004983      0.028284      0.007118
      1.21309     -2.36976      4.80446        -0.037711     -0.100366     -0.010441
      0.25858     -1.98167      5.16324        -0.005337      0.003245     -0.002071
      1.42943     -2.43955      3.73985        -0.000836     -0.002751      0.003377
      1.95558     -2.67792      5.53688        -0.005465     -0.004199      0.002897
     -5.02588     -1.76455      9.71730         0.000932      0.000621     -0.001888
     -4.20409     -3.37858      7.78879        -0.000922      0.001842      0.001539
     -3.33761     -0.86510      7.87206        -0.003690     -0.001841      0.001715
     -1.75650      0.13202      9.79172         0.001439      0.002161     -0.001496
     -1.74381      1.34500      2.42574         0.000796      0.000469      0.001289
     -1.71750      1.12246      7.34576        -0.000730      0.000721      0.002185
     -1.04263      1.89663      4.89508         0.000666     -0.000549     -0.001258
     -0.78724      3.52097      6.96733        -0.000463     -0.000339      0.001830
     -0.73931     -1.33844      7.78503        -0.000090     -0.000500     -0.000396
     -0.52659     -1.04448     11.90055         0.003735     -0.001694     -0.001706
     -4.46450      1.93624      9.65248         0.038264      0.033914      0.002466
      0.72543     -3.49352      7.69098         0.001529     -0.001257     -0.002433
      0.84581      5.57066      6.65883        -0.000507     -0.000975     -0.001064
      0.77326      1.10156      3.07446         0.000409      0.001345     -0.004483
      0.88037     -1.86731      9.83238        -0.001331     -0.000615      0.001515
      0.87953      1.42682      6.69288        -0.000590      0.002659      0.005152
      1.47805     -4.92014      9.80406         0.002433      0.000508      0.001804
      1.92774     -1.14819      7.53198        -0.001242     -0.000466     -0.001623
      1.94983     -0.51145      4.85119         0.008487      0.031807      0.004673
     -2.09020      1.05678     12.22505         0.001058      0.001217     -0.002413
     -5.85306     -1.32815      7.24032         0.000458     -0.003074      0.000856
     -1.75013      5.95481      7.16912         0.001506      0.001242      0.003418
      3.38512      1.20191      3.38070         0.000388      0.002084     -0.008160
      3.69564      0.89686      6.61246         0.000309      0.000942      0.003371
      4.54291      3.39130      6.99065        -0.000092      0.003209     -0.001542
     -4.60338     -1.84008      8.14815        -0.002217      0.001365     -0.003406
     -1.87264     -0.24970      8.20130         0.000091     -0.002891     -0.001431
     -1.86762     -0.30548     11.36277         0.001226     -0.004203      0.001157
     -0.66377      5.03102      6.38573        -0.004570      0.004376      0.001264
     -0.60642      1.96164      6.47255         0.001403      0.000298     -0.001331
     -0.56714      1.96812      3.34194         0.001948      0.001876     -0.001992
      0.73089     -1.93568      8.22385         0.001979      0.002373     -0.000610
      0.75630     -1.94239     11.43886         0.003775      0.003770      0.004213
      0.88210     -4.99710      8.30367        -0.002614      0.002464      0.000150
      2.09086      0.23445      3.39668        -0.000756     -0.002256      0.006433
      4.92835      1.87813      6.46507        -0.002098     -0.001636      0.001519
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26599979 eV

  ML energy  without entropy=     -319.26599979  ML energy(sigma->0) =     -319.26599979

      MLFF:  cpu time      0.0112: real time      0.0124
     LOOP+:  cpu time      0.0112: real time      0.0124

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10772440
    alpha smaller than MINROT, no rotation 


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      588  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.38103   -14.00753   -13.42843     1.14415    -1.03954    -0.26382
  in kB     -28.63736   -27.89360   -26.74042     2.27839    -2.07006    -0.52536
  external pressure =      -27.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.71 kB
  Total+kin. 34393.248  371859.614  446313.260  -44942.202  382385.969  -57654.109
  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)
 -----------------------------------------------------------------------------------
      2.12533      0.22822      6.50625        -0.026475      0.004572      0.004129
      0.32488     -4.15552      4.77232         0.079012      0.077623      0.001063
      1.21694     -2.36233      4.80417        -0.007421      0.004106     -0.000121
      0.25936     -1.98288      5.16417        -0.000459      0.001565     -0.003083
      1.42868     -2.43873      3.73952         0.002552     -0.002753     -0.003244
      1.95702     -2.67847      5.53518         0.001750     -0.001194      0.006323
     -5.02547     -1.76465      9.71702        -0.005143      0.000243     -0.001298
     -4.20462     -3.37820      7.78897         0.003040     -0.009497     -0.008235
     -3.33815     -0.86548      7.87222         0.013659      0.006531     -0.005561
     -1.75665      0.13243      9.79165        -0.000458     -0.010246      0.006482
     -1.74407      1.34459      2.42607         0.004875      0.004900      0.004874
     -1.71739      1.12226      7.34618         0.004540      0.006868     -0.012667
     -1.04294      1.89701      4.89504        -0.001039      0.002129     -0.008163
     -0.78729      3.52119      6.96794        -0.002434      0.007772     -0.007176
     -0.73909     -1.33854      7.78542        -0.008775      0.001226     -0.000377
     -0.52629     -1.04479     11.90018        -0.000754      0.002655      0.005649
     -4.46636      1.93490      9.65133        -0.079109     -0.075891      0.001481
      0.72570     -3.49360      7.69106        -0.001324      0.009867      0.003955
      0.84556      5.57062      6.65932        -0.002717     -0.001952     -0.003656
      0.77338      1.10142      3.07539        -0.028762      0.019073     -0.001597
      0.88069     -1.86714      9.83242         0.002803     -0.001038      0.027347
      0.87965      1.42689      6.69255        -0.009953      0.000523     -0.005228
      1.47834     -4.92029      9.80480        -0.003556      0.001557     -0.020325
      1.92766     -1.14813      7.53162        -0.005741     -0.008458      0.006613
      1.94914     -0.51361      4.85103        -0.002871     -0.011604      0.002762
     -2.08995      1.05668     12.22499        -0.012051      0.008498      0.015535
     -5.85315     -1.32837      7.24085        -0.002792      0.013509     -0.006561
     -1.75008      5.95523      7.16892        -0.006465      0.000330     -0.000795
      3.38464      1.20126      3.38146         0.020110      0.011428      0.002245
      3.69493      0.89676      6.61207         0.040270      0.025442     -0.000273
      4.54309      3.39165      6.99046         0.000515     -0.003259      0.004573
     -4.60379     -1.83998      8.14756         0.012648      0.002686      0.027703
     -1.87301     -0.25001      8.20117         0.006561     -0.000120      0.009421
     -1.86745     -0.30598     11.36302        -0.010619      0.013834     -0.013136
     -0.66435      5.03137      6.38549         0.016024     -0.011100      0.005604
     -0.60682      1.96210      6.47225         0.014890     -0.013067      0.020896
     -0.56756      1.96890      3.34182         0.012577     -0.024241      0.003455
      0.73102     -1.93567      8.22434         0.006047      0.003913     -0.019195
      0.75695     -1.94198     11.43954        -0.015591     -0.008068     -0.033532
      0.88197     -4.99654      8.30401         0.005887     -0.031796     -0.003459
      2.09040      0.23418      3.39628         0.011183      0.002940     -0.003257
      4.92843      1.87844      6.46547        -0.024431     -0.019506      0.000827
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26517559 eV

  ML energy  without entropy=     -319.26517559  ML energy(sigma->0) =     -319.26517559

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.11076707


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      589  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.41972   -14.06052   -13.42188     1.10121    -1.02896    -0.31942
  in kB     -28.71439   -27.99912   -26.72737     2.19287    -2.04899    -0.63608
  external pressure =      -27.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.65 kB
  Total+kin. 34393.171  371859.509  446313.273  -44942.288  382385.990  -57654.219
  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)
 -----------------------------------------------------------------------------------
      2.12482      0.22846      6.50664         0.002482     -0.002168     -0.001561
      0.32486     -4.15461      4.77309         0.011563      0.012250      0.001039
      1.21645     -2.36187      4.80457        -0.000875      0.001812     -0.000721
      0.25862     -1.98175      5.16331        -0.000343      0.000020     -0.004048
      1.42945     -2.43932      3.74010         0.001614     -0.000562      0.000666
      1.95580     -2.67755      5.53681        -0.002813      0.000057      0.001453
     -5.02588     -1.76461      9.71726         0.000527      0.000024     -0.002110
     -4.20409     -3.37860      7.78881        -0.000628      0.001202      0.001411
     -3.33758     -0.86523      7.87200        -0.002757     -0.002983      0.000770
     -1.75645      0.13193      9.79171         0.001825      0.000640     -0.001228
     -1.74383      1.34494      2.42575         0.000638      0.000099      0.001316
     -1.71739      1.12234      7.34568         0.000801     -0.000451      0.000480
     -1.04263      1.89665      4.89508         0.000795     -0.000403     -0.001569
     -0.78715      3.52099      6.96734         0.000620      0.000186      0.001238
     -0.73928     -1.33841      7.78506        -0.000022      0.000008     -0.000078
     -0.52660     -1.04449     11.90054         0.003349     -0.001681     -0.001494
     -4.46643      1.93469      9.65242        -0.013488     -0.011486      0.002740
      0.72538     -3.49355      7.69117         0.000785     -0.001287      0.000126
      0.84579      5.57067      6.65886        -0.000882     -0.000812     -0.000925
      0.77325      1.10141      3.07489        -0.000202      0.000072      0.000357
      0.88040     -1.86729      9.83238        -0.001039     -0.000573      0.002315
      0.87956      1.42670      6.69254        -0.000500      0.001152      0.000806
      1.47803     -4.92019      9.80410         0.001872      0.000023      0.001369
      1.92773     -1.14817      7.53203        -0.001408     -0.000326     -0.000529
      1.94916     -0.51384      4.85100        -0.000376      0.001008      0.001850
     -2.09022      1.05670     12.22517         0.000202      0.000435     -0.000334
     -5.85307     -1.32819      7.24032         0.000268     -0.002868      0.000488
     -1.75006      5.95486      7.16893         0.002079      0.001742      0.001106
      3.38498      1.20159      3.38139        -0.000827     -0.001576      0.000670
      3.69553      0.89680      6.61212         0.000636      0.001127     -0.000737
      4.54288      3.39129      6.99064        -0.000519      0.002660     -0.001405
     -4.60339     -1.84006      8.14811        -0.001643      0.001724     -0.002749
     -1.87267     -0.24971      8.20130         0.000038     -0.002509     -0.000993
     -1.86761     -0.30546     11.36275         0.000861     -0.002987      0.000332
     -0.66371      5.03095      6.38562        -0.003106      0.002641      0.000454
     -0.60653      1.96168      6.47255         0.000429      0.000388     -0.000106
     -0.56727      1.96820      3.34195         0.000589      0.001853     -0.001516
      0.73083     -1.93575      8.22386         0.001225      0.001381     -0.001380
      0.75631     -1.94237     11.43887         0.002906      0.003474      0.002867
      0.88213     -4.99707      8.30368        -0.001428      0.001845     -0.000076
      2.09082      0.23431      3.39605        -0.000746     -0.003282     -0.001467
      4.92839      1.87818      6.46506        -0.002499     -0.001869      0.001173
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26537791 eV

  ML energy  without entropy=     -319.26537791  ML energy(sigma->0) =     -319.26537791

      MLFF:  cpu time      0.0099: real time      0.0191
     LOOP+:  cpu time      0.0099: real time      0.0191

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.01792669


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      590  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.44826   -14.08902   -13.43906     1.06701    -1.04627    -0.32450
  in kB     -28.77124   -28.05587   -26.76159     2.12477    -2.08346    -0.64619
  external pressure =      -27.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.60 kB
  Total+kin. 34393.114  371859.452  446313.238  -44942.356  382385.955  -57654.230
  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)
 -----------------------------------------------------------------------------------
      2.12481      0.22843      6.50601         0.002472     -0.002817     -0.009683
      0.32555     -4.15150      4.77360         0.023381      0.055807      0.006797
      1.21325     -2.36984      4.80427        -0.044831     -0.097172     -0.000120
      0.25860     -1.98179      5.16323        -0.000544      0.001579     -0.004223
      1.42943     -2.43949      3.73981         0.000659     -0.003843     -0.002344
      1.95563     -2.67802      5.53682        -0.005173     -0.004130      0.001889
     -5.02587     -1.76456      9.71729         0.000724      0.000784     -0.001819
     -4.20412     -3.37856      7.78880        -0.000763      0.001600      0.001188
     -3.33764     -0.86509      7.87207        -0.003342     -0.001688      0.001517
     -1.75653      0.13205      9.79172         0.001298      0.001711     -0.001162
     -1.74381      1.34498      2.42576         0.000886      0.000647      0.001374
     -1.71751      1.12247      7.34579        -0.000515      0.000801      0.001628
     -1.04264      1.89665      4.89507         0.000657     -0.000503     -0.001627
     -0.78725      3.52098      6.96735        -0.000363      0.000109      0.001261
     -0.73931     -1.33844      7.78506        -0.000265     -0.000575     -0.000408
     -0.52658     -1.04448     11.90053         0.003601     -0.001579     -0.001485
     -4.46447      1.93637      9.65253         0.010451      0.006492      0.001958
      0.72544     -3.49351      7.69095         0.001421     -0.000847     -0.002071
      0.84580      5.57065      6.65885        -0.000687     -0.001016     -0.001183
      0.77325      1.10157      3.07446        -0.000059      0.001702     -0.004595
      0.88038     -1.86730      9.83239        -0.001200     -0.000696      0.002346
      0.87954      1.42683      6.69290        -0.000856      0.002630      0.004927
      1.47806     -4.92014      9.80408         0.002233      0.000603      0.001105
      1.92773     -1.14817      7.53199        -0.001350     -0.000861     -0.001539
      1.94980     -0.51138      4.85121         0.008360      0.030381      0.003889
     -2.09020      1.05679     12.22504         0.000612      0.001412     -0.001794
     -5.85306     -1.32816      7.24034         0.000378     -0.002484      0.000665
     -1.75014      5.95480      7.16915         0.001396      0.001375      0.003147
      3.38512      1.20189      3.38071         0.000637      0.002369     -0.008260
      3.69562      0.89685      6.61246         0.001770      0.001856      0.003366
      4.54292      3.39132      6.99065        -0.000074      0.003046     -0.001313
     -4.60340     -1.84008      8.14814        -0.001702      0.001462     -0.002434
     -1.87265     -0.24970      8.20130         0.000373     -0.002608     -0.001068
     -1.86761     -0.30549     11.36278         0.000928     -0.003430      0.000681
     -0.66380      5.03103      6.38573        -0.004050      0.003517      0.001743
     -0.60643      1.96165      6.47253         0.001570      0.000141     -0.000202
     -0.56715      1.96814      3.34193         0.002075      0.001099     -0.001725
      0.73090     -1.93567      8.22387         0.001974      0.002356     -0.001337
      0.75632     -1.94237     11.43888         0.003120      0.003407      0.003005
      0.88209     -4.99708      8.30368        -0.001957      0.001586     -0.000096
      2.09084      0.23446      3.39669        -0.000355     -0.001851      0.006529
      4.92836      1.87814      6.46509        -0.002890     -0.002373      0.001475
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26599999 eV

  ML energy  without entropy=     -319.26599999  ML energy(sigma->0) =     -319.26599999

      MLFF:  cpu time      0.0108: real time      0.0131
     LOOP+:  cpu time      0.0108: real time      0.0131

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10701489
    curvature along the dimer direction:  -12.6186
    trial alpha (deg):    2.2328


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      591  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.46529   -14.10626   -13.44335     1.04542    -1.04706    -0.32537
  in kB     -28.80516   -28.09021   -26.77013     2.08177    -2.08504    -0.64793
  external pressure =      -27.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284176.23 kB
  total pressure  = 284148.34 kB
  Total+kin. 31253.974  382447.893  438743.168  -33288.572  385294.668  -44618.070
  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)
 -----------------------------------------------------------------------------------
      2.12481      0.22842      6.50600         0.002452     -0.002957     -0.010010
      0.32567     -4.15133      4.77357        -0.002781      0.030424      0.007116
      1.21311     -2.36977      4.80445        -0.037939     -0.100282     -0.010401
      0.25860     -1.98171      5.16326        -0.005333      0.003292     -0.002042
      1.42940     -2.43953      3.73984        -0.000802     -0.002825      0.003233
      1.95562     -2.67795      5.53683        -0.005315     -0.004240      0.003057
     -5.02586     -1.76455      9.71729         0.000743      0.000629     -0.001861
     -4.20411     -3.37857      7.78880        -0.000800      0.001487      0.001219
     -3.33763     -0.86511      7.87206        -0.003146     -0.001525      0.001505
     -1.75651      0.13203      9.79172         0.001363      0.001799     -0.001239
     -1.74381      1.34498      2.42575         0.000936      0.000628      0.001407
     -1.71750      1.12245      7.34578        -0.000605      0.000965      0.001748
     -1.04264      1.89665      4.89507         0.000606     -0.000465     -0.001477
     -0.78724      3.52098      6.96735        -0.000564     -0.000086      0.001551
     -0.73931     -1.33845      7.78504        -0.000380     -0.000460     -0.000406
     -0.52658     -1.04449     11.90054         0.003600     -0.001550     -0.001469
     -4.46450      1.93624      9.65245         0.036123      0.031801      0.002427
      0.72544     -3.49352      7.69097         0.001459     -0.000885     -0.002306
      0.84581      5.57065      6.65884        -0.000569     -0.001013     -0.001155
      0.77326      1.10156      3.07448        -0.000541      0.001977     -0.004548
      0.88038     -1.86730      9.83238        -0.001204     -0.000631      0.002347
      0.87953      1.42683      6.69289        -0.000903      0.002637      0.004952
      1.47806     -4.92014      9.80408         0.002252      0.000558      0.001083
      1.92773     -1.14819      7.53197        -0.001386     -0.000736     -0.001385
      1.94983     -0.51144      4.85119         0.008404      0.031390      0.004701
     -2.09019      1.05678     12.22505         0.000649      0.001487     -0.001884
     -5.85306     -1.32816      7.24034         0.000357     -0.002531      0.000622
     -1.75013      5.95482      7.16912         0.001223      0.001195      0.003354
      3.38511      1.20189      3.38070         0.001082      0.002515     -0.008107
      3.69562      0.89685      6.61245         0.001626      0.001750      0.003387
      4.54292      3.39132      6.99065        -0.000057      0.003012     -0.001344
     -4.60340     -1.84008      8.14813        -0.001744      0.001398     -0.002396
     -1.87265     -0.24971      8.20130         0.000307     -0.002811     -0.001085
     -1.86761     -0.30549     11.36278         0.000845     -0.003645      0.000708
     -0.66379      5.03103      6.38573        -0.003934      0.003920      0.001436
     -0.60643      1.96165      6.47254         0.001882     -0.000149     -0.000633
     -0.56715      1.96814      3.34194         0.002347      0.001010     -0.001827
      0.73089     -1.93567      8.22387         0.002139      0.002457     -0.001201
      0.75632     -1.94237     11.43888         0.003163      0.003388      0.003004
      0.88209     -4.99708      8.30368        -0.002369      0.001346      0.000037
      2.09085      0.23444      3.39669        -0.000360     -0.002050      0.006376
      4.92836      1.87814      6.46509        -0.002827     -0.002223      0.001508
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26600082 eV

  ML energy  without entropy=     -319.26600082  ML energy(sigma->0) =     -319.26600082

      MLFF:  cpu time      0.0118: real time      0.0119
     LOOP+:  cpu time      0.0118: real time      0.0119

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10772180
    alpha smaller than MINROT, no rotation 


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      592  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.46123   -14.09768   -13.44135     1.04888    -1.03877    -0.27753
  in kB     -28.79706   -28.07311   -26.76615     2.08866    -2.06854    -0.55266
  external pressure =      -27.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.59 kB
  Total+kin. 34393.088  371859.435  446313.234  -44942.392  382385.970  -57654.136
  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)
 -----------------------------------------------------------------------------------
      2.12545      0.22812      6.50617        -0.030634      0.009110      0.005269
      0.32543     -4.15491      4.77238        -0.053975     -0.052469     -0.001828
      1.21688     -2.36230      4.80414        -0.004482     -0.000875      0.000765
      0.25934     -1.98287      5.16397        -0.003561      0.003041     -0.001826
      1.42876     -2.43877      3.73955         0.003019     -0.002222     -0.004364
      1.95688     -2.67846      5.53526         0.001284      0.000084      0.005786
     -5.02545     -1.76464      9.71692        -0.006172      0.000631      0.003123
     -4.20464     -3.37814      7.78904         0.003481     -0.008961     -0.009807
     -3.33827     -0.86561      7.87226         0.022033      0.011947     -0.006882
     -1.75656      0.13245      9.79160        -0.000729     -0.012132      0.008855
     -1.74404      1.34460      2.42613         0.001306      0.004930      0.002430
     -1.71735      1.12224      7.34620         0.003611      0.005559     -0.012567
     -1.04290      1.89699      4.89497        -0.001006      0.002570     -0.005128
     -0.78726      3.52120      6.96800        -0.003921      0.011076     -0.007890
     -0.73909     -1.33854      7.78541        -0.007027     -0.001105     -0.001554
     -0.52613     -1.04487     11.90011        -0.007517      0.007801      0.007850
     -4.46698      1.93437      9.65147         0.053324      0.054285      0.004687
      0.72574     -3.49366      7.69106        -0.001736      0.016263      0.002724
      0.84552      5.57058      6.65927        -0.002247     -0.001504     -0.003402
      0.77337      1.10143      3.07540        -0.026609      0.017337     -0.002017
      0.88064     -1.86716      9.83253         0.003434     -0.000216      0.019939
      0.87963      1.42695      6.69260        -0.004987     -0.003079     -0.005268
      1.47842     -4.92028      9.80486        -0.005835      0.001055     -0.022554
      1.92760     -1.14815      7.53160        -0.001779     -0.006571      0.004696
      1.94913     -0.51354      4.85112        -0.002507     -0.011595     -0.000782
     -2.08995      1.05670     12.22497        -0.012212      0.006174      0.014761
     -5.85314     -1.32850      7.24087        -0.001835      0.018790     -0.007046
     -1.74998      5.95530      7.16897        -0.009589     -0.002648     -0.003129
      3.38461      1.20119      3.38149         0.020533      0.011571      0.002255
      3.69497      0.89681      6.61203         0.034359      0.020334      0.001008
      4.54306      3.39178      6.99039         0.001313     -0.008259      0.005055
     -4.60387     -1.83990      8.14744         0.014370     -0.003204      0.033695
     -1.87301     -0.25012      8.20113         0.002953      0.003144      0.010128
     -1.86741     -0.30612     11.36303        -0.010640      0.018071     -0.013943
     -0.66449      5.03149      6.38551         0.021275     -0.018133     -0.000032
     -0.60680      1.96211      6.47225         0.013573     -0.012925      0.018716
     -0.56753      1.96898      3.34175         0.012503     -0.025280      0.005500
      0.73108     -1.93561      8.22427         0.002079     -0.000544     -0.010537
      0.75708     -1.94182     11.43967        -0.018620     -0.016520     -0.040021
      0.88190     -4.99646      8.30401         0.008261     -0.037840     -0.000051
      2.09037      0.23403      3.39622         0.010235      0.012046      0.003120
      4.92831      1.87835      6.46552        -0.015325     -0.009737      0.000266
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26516767 eV

  ML energy  without entropy=     -319.26516767  ML energy(sigma->0) =     -319.26516767

      MLFF:  cpu time      0.0118: real time      0.0121
     LOOP+:  cpu time      0.0118: real time      0.0121

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.07623873


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      593  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.42320   -14.06363   -13.42351     1.09685    -1.02977    -0.31594
  in kB     -28.72133   -28.00532   -26.73062     2.18420    -2.05062    -0.62914
  external pressure =      -27.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.65 kB
  Total+kin. 34393.164  371859.502  446313.269  -44942.296  382385.988  -57654.212
  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)
 -----------------------------------------------------------------------------------
      2.12487      0.22843      6.50660        -0.000271     -0.001227     -0.000994
      0.32490     -4.15463      4.77303         0.006110      0.006859      0.000802
      1.21649     -2.36191      4.80454        -0.001175      0.001588     -0.000597
      0.25868     -1.98184      5.16336        -0.000612      0.000272     -0.003863
      1.42939     -2.43928      3.74005         0.001731     -0.000700      0.000245
      1.95588     -2.67763      5.53668        -0.002472      0.000059      0.001815
     -5.02584     -1.76461      9.71723        -0.000030      0.000074     -0.001675
     -4.20414     -3.37856      7.78883        -0.000287      0.000357      0.000478
     -3.33764     -0.86526      7.87202        -0.000699     -0.001743      0.000135
     -1.75646      0.13197      9.79170         0.001612     -0.000422     -0.000388
     -1.74385      1.34491      2.42578         0.000693      0.000500      0.001408
     -1.71739      1.12233      7.34573         0.001035      0.000049     -0.000605
     -1.04265      1.89668      4.89507         0.000645     -0.000156     -0.001864
     -0.78716      3.52100      6.96739         0.000243      0.001093      0.000479
     -0.73927     -1.33842      7.78509        -0.000605     -0.000085     -0.000200
     -0.52656     -1.04453     11.90050         0.002447     -0.000893     -0.000717
     -4.46647      1.93467      9.65234        -0.007929     -0.006006      0.002900
      0.72541     -3.49356      7.69116         0.000575      0.000171      0.000343
      0.84577      5.57066      6.65889        -0.000996     -0.000870     -0.001131
      0.77326      1.10141      3.07493        -0.002398      0.001507      0.000161
      0.88042     -1.86728      9.83239        -0.000668     -0.000544      0.003782
      0.87957      1.42672      6.69255        -0.000872      0.000798      0.000301
      1.47806     -4.92020      9.80417         0.001231      0.000109     -0.000622
      1.92772     -1.14817      7.53199        -0.001438     -0.000845     -0.000095
      1.94916     -0.51381      4.85101        -0.000553     -0.000040      0.001632
     -2.09020      1.05670     12.22515        -0.000834      0.000915      0.000924
     -5.85308     -1.32821      7.24037         0.000093     -0.001073     -0.000138
     -1.75005      5.95490      7.16893         0.001109      0.001376      0.000753
      3.38495      1.20155      3.38140         0.000950     -0.000483      0.000802
      3.69548      0.89680      6.61212         0.003437      0.002723     -0.000593
      4.54290      3.39133      6.99062        -0.000367      0.001752     -0.000867
     -4.60343     -1.84005      8.14805        -0.000317      0.001317      0.000276
     -1.87270     -0.24974      8.20128         0.000280     -0.002039     -0.000068
     -1.86759     -0.30551     11.36278        -0.000095     -0.001237     -0.000857
     -0.66378      5.03100      6.38561        -0.001080      0.000915      0.000416
     -0.60655      1.96171      6.47253         0.001522     -0.000720      0.001458
     -0.56729      1.96826      3.34194         0.001582     -0.000401     -0.000933
      0.73085     -1.93574      8.22390         0.001296      0.001220     -0.002141
      0.75637     -1.94232     11.43893         0.001123      0.001816     -0.000697
      0.88212     -4.99702      8.30370        -0.000621     -0.001455     -0.000077
      2.09078      0.23429      3.39607         0.000167     -0.002008     -0.001086
      4.92838      1.87819      6.46510        -0.003567     -0.002525      0.001098
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26537965 eV

  ML energy  without entropy=     -319.26537965  ML energy(sigma->0) =     -319.26537965

      MLFF:  cpu time      0.0117: real time      0.0120
     LOOP+:  cpu time      0.0117: real time      0.0120

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.01036124


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      594  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.45174   -14.09214   -13.44068     1.06265    -1.04708    -0.32102
  in kB     -28.77815   -28.06207   -26.76482     2.11609    -2.08509    -0.63925
  external pressure =      -27.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.60 kB
  Total+kin. 34393.107  371859.446  446313.235  -44942.364  382385.954  -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)
 -----------------------------------------------------------------------------------
      2.12487      0.22840      6.50597        -0.000276     -0.001874     -0.009109
      0.32560     -4.15153      4.77354         0.017941      0.050411      0.006555
      1.21328     -2.36988      4.80423        -0.045121     -0.097405     -0.000018
      0.25866     -1.98188      5.16329        -0.000822      0.001837     -0.004033
      1.42937     -2.43944      3.73976         0.000774     -0.003980     -0.002754
      1.95572     -2.67809      5.53669        -0.004830     -0.004128      0.002255
     -5.02583     -1.76456      9.71726         0.000167      0.000835     -0.001385
     -4.20416     -3.37853      7.78882        -0.000422      0.000754      0.000255
     -3.33770     -0.86512      7.87209        -0.001283     -0.000448      0.000881
     -1.75654      0.13210      9.79171         0.001085      0.000650     -0.000322
     -1.74383      1.34496      2.42579         0.000941      0.001048      0.001466
     -1.71751      1.12246      7.34583        -0.000282      0.001301      0.000544
     -1.04266      1.89667      4.89506         0.000507     -0.000256     -0.001922
     -0.78726      3.52099      6.96741        -0.000740      0.001015      0.000503
     -0.73929     -1.33845      7.78509        -0.000847     -0.000668     -0.000530
     -0.52654     -1.04452     11.90050         0.002700     -0.000791     -0.000707
     -4.46451      1.93634      9.65246         0.015998      0.011977      0.002122
      0.72547     -3.49352      7.69094         0.001211      0.000609     -0.001854
      0.84578      5.57065      6.65888        -0.000800     -0.001074     -0.001389
      0.77326      1.10157      3.07450        -0.002256      0.003137     -0.004791
      0.88040     -1.86729      9.83240        -0.000829     -0.000667      0.003813
      0.87954      1.42685      6.69290        -0.001230      0.002278      0.004421
      1.47810     -4.92015      9.80415         0.001592      0.000688     -0.000886
      1.92772     -1.14817      7.53196        -0.001381     -0.001379     -0.001105
      1.94980     -0.51135      4.85122         0.008182      0.029333      0.003673
     -2.09017      1.05679     12.22502        -0.000423      0.001891     -0.000536
     -5.85307     -1.32818      7.24038         0.000203     -0.000689      0.000040
     -1.75013      5.95484      7.16915         0.000426      0.001011      0.002797
      3.38509      1.20186      3.38071         0.002416      0.003463     -0.008128
      3.69558      0.89685      6.61245         0.004569      0.003451      0.003511
      4.54293      3.39136      6.99063         0.000079      0.002138     -0.000776
     -4.60344     -1.84006      8.14808        -0.000376      0.001055      0.000591
     -1.87268     -0.24974      8.20128         0.000615     -0.002138     -0.000144
     -1.86760     -0.30555     11.36281        -0.000028     -0.001679     -0.000508
     -0.66386      5.03108      6.38572        -0.002024      0.001791      0.001704
     -0.60645      1.96169      6.47251         0.002665     -0.000967      0.001362
     -0.56717      1.96821      3.34192         0.003069     -0.001156     -0.001143
      0.73092     -1.93566      8.22390         0.002045      0.002196     -0.002097
      0.75639     -1.94233     11.43895         0.001337      0.001749     -0.000559
      0.88207     -4.99703      8.30371        -0.001152     -0.001712     -0.000097
      2.09080      0.23443      3.39670         0.000558     -0.000577      0.006902
      4.92835      1.87815      6.46513        -0.003957     -0.003029      0.001400
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26600203 eV

  ML energy  without entropy=     -319.26600203  ML energy(sigma->0) =     -319.26600203

      MLFF:  cpu time      0.0100: real time      0.0175
     LOOP+:  cpu time      0.0100: real time      0.0175

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10734829
    curvature along the dimer direction:  -12.6188
    trial alpha (deg):    2.2300


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      595  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.46882   -14.10941   -13.44496     1.04105    -1.04788    -0.32189
  in kB     -28.81217   -28.09646   -26.77333     2.07307    -2.08667    -0.64099
  external pressure =      -27.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284168.60 kB
  total pressure  = 284140.71 kB
  Total+kin. 31241.200  382401.318  438779.599  -33327.923  385302.355  -44662.695
  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)
 -----------------------------------------------------------------------------------
      2.12487      0.22839      6.50596        -0.000304     -0.002014     -0.009442
      0.32572     -4.15136      4.77351        -0.008251      0.025001      0.006870
      1.21315     -2.36981      4.80441        -0.038267     -0.100497     -0.010223
      0.25866     -1.98180      5.16332        -0.005578      0.003534     -0.001868
      1.42934     -2.43949      3.73979        -0.000675     -0.002967      0.002780
      1.95571     -2.67803      5.53670        -0.004977     -0.004237      0.003411
     -5.02583     -1.76456      9.71726         0.000186      0.000679     -0.001427
     -4.20416     -3.37853      7.78882        -0.000459      0.000644      0.000287
     -3.33769     -0.86514      7.87209        -0.001087     -0.000286      0.000869
     -1.75652      0.13208      9.79171         0.001150      0.000738     -0.000398
     -1.74383      1.34496      2.42579         0.000991      0.001029      0.001499
     -1.71750      1.12245      7.34582        -0.000370      0.001466      0.000661
     -1.04266      1.89667      4.89507         0.000456     -0.000217     -0.001774
     -0.78725      3.52100      6.96740        -0.000942      0.000824      0.000792
     -0.73929     -1.33846      7.78507        -0.000962     -0.000553     -0.000528
     -0.52654     -1.04452     11.90050         0.002698     -0.000763     -0.000691
     -4.46455      1.93622      9.65237         0.041700      0.037313      0.002593
      0.72547     -3.49353      7.69096         0.001249      0.000576     -0.002090
      0.84578      5.57065      6.65888        -0.000684     -0.001071     -0.001361
      0.77327      1.10156      3.07452        -0.002738      0.003413     -0.004746
      0.88040     -1.86729      9.83240        -0.000832     -0.000602      0.003813
      0.87954      1.42685      6.69289        -0.001271      0.002282      0.004447
      1.47809     -4.92015      9.80415         0.001610      0.000643     -0.000908
      1.92772     -1.14819      7.53194        -0.001417     -0.001257     -0.000949
      1.94982     -0.51142      4.85120         0.008228      0.030346      0.004476
     -2.09017      1.05678     12.22503        -0.000387      0.001968     -0.000625
     -5.85307     -1.32818      7.24038         0.000182     -0.000736     -0.000004
     -1.75012      5.95485      7.16912         0.000256      0.000824      0.002995
      3.38508      1.20186      3.38070         0.002856      0.003605     -0.007976
      3.69558      0.89686      6.61245         0.004432      0.003349      0.003532
      4.54293      3.39136      6.99063         0.000095      0.002104     -0.000806
     -4.60344     -1.84006      8.14808        -0.000418      0.000990      0.000629
     -1.87268     -0.24974      8.20128         0.000549     -0.002342     -0.000161
     -1.86759     -0.30555     11.36281        -0.000110     -0.001893     -0.000481
     -0.66386      5.03107      6.38572        -0.001910      0.002192      0.001400
     -0.60645      1.96169      6.47251         0.002972     -0.001258      0.000931
     -0.56717      1.96821      3.34192         0.003338     -0.001245     -0.001243
      0.73091     -1.93566      8.22390         0.002209      0.002295     -0.001961
      0.75639     -1.94233     11.43895         0.001380      0.001730     -0.000560
      0.88207     -4.99703      8.30370        -0.001557     -0.001956      0.000037
      2.09081      0.23442      3.39670         0.000554     -0.000774      0.006768
      4.92835      1.87815      6.46513        -0.003895     -0.002879      0.001432
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26600052 eV

  ML energy  without entropy=     -319.26600052  ML energy(sigma->0) =     -319.26600052

      MLFF:  cpu time      0.0142: real time      0.0238
     LOOP+:  cpu time      0.0142: real time      0.0238

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10802109
    alpha smaller than MINROT, no rotation 


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      596  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.40331   -14.06579   -13.40929     1.11548    -1.01728    -0.37598
  in kB     -28.68172   -28.00961   -26.70230     2.22129    -2.02574    -0.74870
  external pressure =      -27.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.67 kB
  Total+kin. 34393.204  371859.498  446313.298  -44942.259  382386.013  -57654.332
  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)
 -----------------------------------------------------------------------------------
      2.12424      0.22873      6.50702         0.034465     -0.009757     -0.006827
      0.32456     -4.15408      4.77377         0.015796      0.017124      0.002481
      1.21601     -2.36147      4.80495         0.005270      0.001043     -0.001670
      0.25795     -1.98073      5.16258         0.000466     -0.001761     -0.005206
      1.43013     -2.43985      3.74060         0.000405      0.001243      0.005126
      1.95473     -2.67673      5.53827        -0.007455      0.000910     -0.003387
     -5.02627     -1.76458      9.71751         0.006133     -0.000057     -0.002112
     -4.20361     -3.37900      7.78863        -0.004080      0.011523      0.011411
     -3.33698     -0.86494      7.87177        -0.022015     -0.014177      0.007493
     -1.75629      0.13144      9.79180         0.003923      0.012066     -0.010350
     -1.74362      1.34527      2.42545        -0.003195     -0.004450     -0.002115
     -1.71739      1.12244      7.34520        -0.002852     -0.008226      0.014154
     -1.04236      1.89635      4.89511         0.003099     -0.002951      0.006654
     -0.78704      3.52083      6.96676         0.004334     -0.010815      0.009493
     -0.73948     -1.33829      7.78473         0.008286     -0.000246      0.000901
     -0.52693     -1.04419     11.90090         0.007948     -0.006793     -0.009477
     -4.46620      1.93478      9.65339        -0.019191     -0.017282      0.002291
      0.72508     -3.49346      7.69127         0.003024     -0.017033     -0.002367
      0.84600      5.57072      6.65844         0.001993      0.001008      0.001510
      0.77306      1.10146      3.07442         0.032441     -0.021228      0.002309
      0.88015     -1.86742      9.83238        -0.004856     -0.000077     -0.025990
      0.87947      1.42651      6.69251         0.008520      0.002554      0.006946
      1.47772     -4.92010      9.80339         0.007648     -0.001450      0.025147
      1.92780     -1.14822      7.53242         0.002721      0.008528     -0.007509
      1.94917     -0.51409      4.85096         0.001920      0.013460      0.001888
     -2.09050      1.05673     12.22538         0.013357     -0.008836     -0.017473
     -5.85300     -1.32794      7.23982         0.003340     -0.020821      0.007816
     -1.75009      5.95451      7.16892         0.011784      0.004107      0.003432
      3.38535      1.20193      3.38134        -0.023974     -0.015519     -0.000894
      3.69617      0.89688      6.61219        -0.043095     -0.025442     -0.001226
      4.54271      3.39090      6.99083        -0.002005      0.009567     -0.007335
     -4.60297     -1.84016      8.14872        -0.016895      0.002403     -0.037247
     -1.87236     -0.24941      8.20145        -0.004285     -0.004714     -0.011990
     -1.86780     -0.30491     11.36247         0.012747     -0.021026      0.015795
     -0.66305      5.03050      6.38574        -0.024619      0.019482     -0.002624
     -0.60623      1.96126      6.47288        -0.015544      0.015345     -0.021942
     -0.56698      1.96747      3.34211        -0.014250      0.029917     -0.006894
      0.73066     -1.93584      8.22342        -0.003464     -0.000718      0.015499
      0.75564     -1.94280     11.43811         0.022511      0.017620      0.044673
      0.88232     -4.99767      8.30338        -0.008995      0.041066      0.001912
      2.09123      0.23450      3.39587        -0.013141     -0.011164     -0.002739
      4.92833      1.87793      6.46468         0.021779      0.015577      0.000442
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26516460 eV

  ML energy  without entropy=     -319.26516460  ML energy(sigma->0) =     -319.26516460

      MLFF:  cpu time      0.0185: real time      0.0187
     LOOP+:  cpu time      0.0185: real time      0.0187

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.05303643


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      597  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.42262   -14.06371   -13.42309     1.09741    -1.02940    -0.31774
  in kB     -28.72018   -28.00546   -26.72978     2.18531    -2.04987    -0.63272
  external pressure =      -27.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.65 kB
  Total+kin. 34393.165  371859.502  446313.270  -44942.295  382385.989  -57654.216
  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)
 -----------------------------------------------------------------------------------
      2.12485      0.22844      6.50661         0.000770     -0.001480     -0.001169
      0.32489     -4.15462      4.77305         0.006400      0.007166      0.000852
      1.21647     -2.36190      4.80455        -0.000982      0.001572     -0.000629
      0.25866     -1.98181      5.16334        -0.000581      0.000212     -0.003903
      1.42941     -2.43929      3.74007         0.001692     -0.000642      0.000391
      1.95585     -2.67760      5.53673        -0.002621      0.000085      0.001660
     -5.02585     -1.76461      9.71724         0.000155      0.000071     -0.001689
     -4.20412     -3.37858      7.78882        -0.000400      0.000692      0.000806
     -3.33762     -0.86525      7.87201        -0.001337     -0.002116      0.000355
     -1.75645      0.13196      9.79171         0.001681     -0.000048     -0.000685
     -1.74384      1.34492      2.42577         0.000577      0.000352      0.001302
     -1.71739      1.12234      7.34571         0.000919     -0.000198     -0.000163
     -1.04264      1.89667      4.89507         0.000719     -0.000240     -0.001609
     -0.78716      3.52100      6.96738         0.000365      0.000737      0.000749
     -0.73927     -1.33842      7.78508        -0.000338     -0.000090     -0.000167
     -0.52657     -1.04452     11.90051         0.002612     -0.001070     -0.000979
     -4.46647      1.93467      9.65237        -0.008267     -0.006344      0.002882
      0.72540     -3.49356      7.69116         0.000648     -0.000344      0.000262
      0.84578      5.57067      6.65888        -0.000906     -0.000814     -0.001052
      0.77326      1.10142      3.07491        -0.001356      0.000826      0.000226
      0.88041     -1.86728      9.83239        -0.000794     -0.000530      0.002891
      0.87956      1.42671      6.69255        -0.000590      0.000850      0.000500
      1.47805     -4.92019      9.80414         0.001423      0.000062      0.000149
      1.92772     -1.14817      7.53201        -0.001314     -0.000564     -0.000317
      1.94916     -0.51382      4.85101        -0.000479      0.000364      0.001640
     -2.09021      1.05670     12.22516        -0.000410      0.000624      0.000375
     -5.85307     -1.32820      7.24035         0.000191     -0.001666      0.000101
     -1.75005      5.95489      7.16893         0.001429      0.001457      0.000833
      3.38496      1.20157      3.38140         0.000205     -0.000933      0.000751
      3.69551      0.89680      6.61212         0.002044      0.001880     -0.000613
      4.54289      3.39131      6.99062        -0.000416      0.001986     -0.001061
     -4.60342     -1.84005      8.14807        -0.000815      0.001350     -0.000849
     -1.87269     -0.24973      8.20129         0.000144     -0.002119     -0.000425
     -1.86760     -0.30550     11.36277         0.000290     -0.001829     -0.000359
     -0.66375      5.03098      6.38562        -0.001785      0.001470      0.000326
     -0.60654      1.96170      6.47254         0.001012     -0.000240      0.000758
     -0.56728      1.96824      3.34194         0.001109      0.000507     -0.001112
      0.73085     -1.93574      8.22388         0.001153      0.001162     -0.001612
      0.75635     -1.94234     11.43891         0.001766      0.002290      0.000661
      0.88212     -4.99703      8.30369        -0.000870     -0.000182     -0.000019
      2.09080      0.23430      3.39606        -0.000232     -0.002282     -0.001135
      4.92838      1.87818      6.46509        -0.002809     -0.001984      0.001078
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26537985 eV

  ML energy  without entropy=     -319.26537985  ML energy(sigma->0) =     -319.26537985

      MLFF:  cpu time      0.0125: real time      0.0495
     LOOP+:  cpu time      0.0125: real time      0.0495

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.01081181


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      598  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.45116   -14.09221   -13.44027     1.06321    -1.04671    -0.32282
  in kB     -28.77700   -28.06223   -26.76399     2.11720    -2.08434    -0.64283
  external pressure =      -27.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.60 kB
  Total+kin. 34393.108  371859.446  446313.236  -44942.363  382385.955  -57654.226
  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)
 -----------------------------------------------------------------------------------
      2.12485      0.22841      6.50598         0.000763     -0.002128     -0.009286
      0.32559     -4.15151      4.77356         0.018230      0.050718      0.006607
      1.21327     -2.36987      4.80425        -0.044932     -0.097420     -0.000043
      0.25864     -1.98185      5.16326        -0.000787      0.001775     -0.004075
      1.42940     -2.43946      3.73978         0.000736     -0.003923     -0.002613
      1.95568     -2.67806      5.53674        -0.004979     -0.004103      0.002099
     -5.02584     -1.76456      9.71727         0.000351      0.000831     -0.001398
     -4.20415     -3.37854      7.78882        -0.000536      0.001088      0.000583
     -3.33768     -0.86511      7.87209        -0.001922     -0.000821      0.001101
     -1.75653      0.13208      9.79172         0.001154      0.001024     -0.000619
     -1.74382      1.34497      2.42578         0.000825      0.000899      0.001360
     -1.71751      1.12246      7.34581        -0.000397      0.001054      0.000985
     -1.04265      1.89666      4.89507         0.000580     -0.000339     -0.001667
     -0.78725      3.52099      6.96739        -0.000618      0.000660      0.000773
     -0.73930     -1.33844      7.78508        -0.000581     -0.000673     -0.000497
     -0.52656     -1.04451     11.90051         0.002865     -0.000968     -0.000969
     -4.46450      1.93635      9.65249         0.015663      0.011641      0.002103
      0.72546     -3.49352      7.69094         0.001285      0.000094     -0.001935
      0.84579      5.57065      6.65887        -0.000711     -0.001018     -0.001310
      0.77326      1.10157      3.07449        -0.001213      0.002457     -0.004726
      0.88040     -1.86729      9.83240        -0.000954     -0.000653      0.002922
      0.87954      1.42685      6.69290        -0.000948      0.002329      0.004620
      1.47809     -4.92014      9.80412         0.001784      0.000641     -0.000115
      1.92772     -1.14817      7.53197        -0.001256     -0.001099     -0.001327
      1.94980     -0.51136      4.85122         0.008256      0.029737      0.003679
     -2.09018      1.05679     12.22503        -0.000000      0.001601     -0.001085
     -5.85307     -1.32818      7.24037         0.000301     -0.001282      0.000278
     -1.75013      5.95483      7.16915         0.000746      0.001092      0.002876
      3.38510      1.20187      3.38071         0.001670      0.003013     -0.008178
      3.69560      0.89686      6.61245         0.003176      0.002608      0.003491
      4.54293      3.39135      6.99063         0.000030      0.002372     -0.000969
     -4.60342     -1.84006      8.14810        -0.000874      0.001088     -0.000534
     -1.87267     -0.24973      8.20129         0.000478     -0.002218     -0.000500
     -1.86760     -0.30553     11.36280         0.000356     -0.002271     -0.000011
     -0.66384      5.03106      6.38573        -0.002729      0.002347      0.001614
     -0.60644      1.96167      6.47252         0.002154     -0.000487      0.000662
     -0.56716      1.96818      3.34192         0.002596     -0.000248     -0.001321
      0.73091     -1.93566      8.22389         0.001903      0.002137     -0.001568
      0.75637     -1.94234     11.43892         0.001980      0.002223      0.000798
      0.88207     -4.99705      8.30370        -0.001401     -0.000440     -0.000039
      2.09082      0.23444      3.39669         0.000159     -0.000851      0.006856
      4.92835      1.87815      6.46512        -0.003200     -0.002488      0.001380
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26600230 eV

  ML energy  without entropy=     -319.26600230  ML energy(sigma->0) =     -319.26600230

      MLFF:  cpu time      0.0102: real time      0.0288
     LOOP+:  cpu time      0.0102: real time      0.0288

  DIMER METHOD: (3)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10728261
    curvature along the dimer direction:  -12.6189
    trial alpha (deg):    2.2307


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      599  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.46822   -14.10947   -13.44454     1.04162    -1.04750    -0.32369
  in kB     -28.81097   -28.09659   -26.77251     2.07420    -2.08592    -0.64457
  external pressure =      -27.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284170.91 kB
  total pressure  = 284143.01 kB
  Total+kin. 31240.053  382419.675  438769.311  -33312.619  385302.507  -44646.291
  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)
 -----------------------------------------------------------------------------------
      2.12485      0.22840      6.50598         0.000737     -0.002268     -0.009617
      0.32571     -4.15134      4.77354        -0.007945      0.025325      0.006923
      1.21313     -2.36980      4.80442        -0.038064     -0.100518     -0.010273
      0.25864     -1.98177      5.16329        -0.005555      0.003478     -0.001904
      1.42937     -2.43950      3.73981        -0.000718     -0.002908      0.002936
      1.95567     -2.67800      5.53675        -0.005125     -0.004212      0.003259
     -5.02584     -1.76456      9.71727         0.000371      0.000675     -0.001440
     -4.20414     -3.37854      7.78881        -0.000573      0.000977      0.000614
     -3.33767     -0.86513      7.87208        -0.001726     -0.000658      0.001090
     -1.75651      0.13206      9.79171         0.001219      0.001112     -0.000696
     -1.74382      1.34497      2.42578         0.000874      0.000881      0.001394
     -1.71750      1.12245      7.34581        -0.000486      0.001218      0.001103
     -1.04265      1.89666      4.89507         0.000529     -0.000301     -0.001518
     -0.78725      3.52099      6.96738        -0.000819      0.000467      0.001062
     -0.73930     -1.33845      7.78506        -0.000697     -0.000557     -0.000495
     -0.52655     -1.04451     11.90051         0.002863     -0.000940     -0.000953
     -4.46454      1.93622      9.65240         0.041347      0.036960      0.002573
      0.72546     -3.49352      7.69097         0.001322      0.000059     -0.002171
      0.84579      5.57065      6.65886        -0.000594     -0.001015     -0.001282
      0.77326      1.10156      3.07450        -0.001695      0.002732     -0.004680
      0.88040     -1.86729      9.83240        -0.000958     -0.000588      0.002923
      0.87954      1.42684      6.69289        -0.000991      0.002335      0.004646
      1.47808     -4.92015      9.80412         0.001802      0.000597     -0.000138
      1.92772     -1.14819      7.53195        -0.001292     -0.000976     -0.001172
      1.94982     -0.51143      4.85120         0.008302      0.030749      0.004487
     -2.09018      1.05678     12.22504         0.000037      0.001677     -0.001175
     -5.85306     -1.32818      7.24037         0.000279     -0.001329      0.000235
     -1.75012      5.95484      7.16912         0.000575      0.000906      0.003077
      3.38509      1.20187      3.38070         0.002112      0.003156     -0.008027
      3.69560      0.89686      6.61245         0.003037      0.002505      0.003512
      4.54293      3.39135      6.99063         0.000046      0.002338     -0.001000
     -4.60342     -1.84007      8.14810        -0.000917      0.001023     -0.000496
     -1.87267     -0.24973      8.20129         0.000412     -0.002422     -0.000517
     -1.86760     -0.30553     11.36280         0.000274     -0.002486      0.000017
     -0.66383      5.03106      6.38572        -0.002615      0.002748      0.001309
     -0.60645      1.96168      6.47252         0.002464     -0.000778      0.000231
     -0.56717      1.96818      3.34192         0.002866     -0.000337     -0.001422
      0.73091     -1.93566      8.22389         0.002067      0.002237     -0.001433
      0.75637     -1.94234     11.43892         0.002023      0.002204      0.000797
      0.88208     -4.99705      8.30369        -0.001808     -0.000683      0.000095
      2.09082      0.23442      3.39669         0.000155     -0.001047      0.006715
      4.92835      1.87814      6.46511        -0.003138     -0.002338      0.001413
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26600088 eV

  ML energy  without entropy=     -319.26600088  ML energy(sigma->0) =     -319.26600088

      MLFF:  cpu time      0.0103: real time      0.0132
     LOOP+:  cpu time      0.0103: real time      0.0132

  DIMER METHOD: (5)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.10797379
    alpha smaller than MINROT, no rotation 


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      600  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.52237   -14.23830   -13.43929     0.94955    -1.01077    -0.42245
  in kB     -28.91880   -28.35314   -26.76204     1.89086    -2.01278    -0.84124
  external pressure =      -28.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.46 kB
  total pressure  = 284188.45 kB
  Total+kin. 34392.967  371859.155  446313.238  -44942.590  382386.026  -57654.425
  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)
 -----------------------------------------------------------------------------------
      2.12447      0.22845      6.50675         0.027523      0.003902     -0.001860
      0.32563     -4.15299      4.77378        -0.235651     -0.229106     -0.002927
      1.21587     -2.36147      4.80477         0.014455     -0.011671      0.000585
      0.25799     -1.98089      5.16210        -0.008501      0.002714     -0.001398
      1.43026     -2.43985      3.74056         0.001349      0.001951      0.002595
      1.95452     -2.67689      5.53825        -0.009232      0.004112     -0.005130
     -5.02617     -1.76457      9.71720         0.002472      0.001678      0.014219
     -4.20376     -3.37882      7.78879        -0.002186      0.012427      0.006995
     -3.33730     -0.86532      7.87187        -0.000979      0.000046      0.004079
     -1.75606      0.13153      9.79168         0.002379      0.007109     -0.005443
     -1.74357      1.34526      2.42571        -0.014316     -0.003951     -0.010130
     -1.71725      1.12239      7.34527        -0.005884     -0.013762      0.015853
     -1.04230      1.89637      4.89485         0.004308     -0.001488      0.020552
     -0.78701      3.52098      6.96699         0.000906     -0.007679      0.006688
     -0.73950     -1.33833      7.78476         0.013409     -0.006067     -0.001509
     -0.52646     -1.04441     11.90068        -0.013413      0.008586     -0.003898
     -4.46749      1.93381      9.65366         0.231356      0.229318      0.008090
      0.72524     -3.49353      7.69129         0.001876     -0.006480     -0.003359
      0.84582      5.57058      6.65835         0.006108      0.004163      0.001741
      0.77289      1.10158      3.07454         0.048740     -0.032195      0.000830
      0.88008     -1.86748      9.83283        -0.002643      0.002823     -0.058152
      0.87939      1.42668      6.69260         0.024239     -0.007793      0.007070
      1.47800     -4.92011      9.80355         0.000760     -0.003088      0.022939
      1.92758     -1.14830      7.53229         0.015570      0.016436     -0.013490
      1.94910     -0.51393      4.85123         0.002580      0.012884     -0.008489
     -2.09051      1.05682     12.22540         0.014758     -0.019480     -0.023034
     -5.85298     -1.32825      7.23993         0.006649     -0.006882      0.006897
     -1.74987      5.95481      7.16906         0.003945     -0.003977     -0.003720
      3.38532      1.20173      3.38145        -0.027523     -0.017135     -0.000878
      3.69637      0.89716      6.61209        -0.072153     -0.047668      0.002931
      4.54268      3.39129      6.99063        -0.000261     -0.005129     -0.005561
     -4.60318     -1.83993      8.14847        -0.013398     -0.013569     -0.026683
     -1.87240     -0.24980      8.20136        -0.011240      0.006969     -0.010988
     -1.86772     -0.30530     11.36247         0.013618     -0.009489      0.017491
     -0.66346      5.03082      6.38577        -0.012447      0.002924     -0.016551
     -0.60613      1.96130      6.47294        -0.023423      0.019340     -0.031264
     -0.56686      1.96769      3.34191        -0.020793      0.031183     -0.000718
      0.73087     -1.93564      8.22325        -0.016555     -0.014792      0.042267
      0.75605     -1.94236     11.43836         0.015032     -0.004579      0.035295
      0.88215     -4.99758      8.30343        -0.001507      0.033998      0.009885
      2.09112      0.23411      3.39574        -0.017272      0.015553      0.012376
      4.92790      1.87766      6.46492         0.057344      0.047865     -0.004199
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26469570 eV

  ML energy  without entropy=     -319.26469570  ML energy(sigma->0) =     -319.26469570

      MLFF:  cpu time      0.0101: real time      0.0189
     LOOP+:  cpu time      0.0101: real time      0.0189

  DIMER METHOD: (0)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.32867824


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      601  -------------------------------------------



  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) = 284216.46 kB
  total pressure  = 284188.64 kB
  Total+kin. 34393.157  371859.488  446313.269  -44942.307  382385.990  -57654.224
  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)
 -----------------------------------------------------------------------------------
      2.12484      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      0.0100: real time      0.0138
     LOOP+:  cpu time      0.0100: real time      0.0138

  DIMER METHOD: (1)
  -----------------------------------------------------------
    max. gradient (eV/A):   0.00460080


--------------------------------------------------------------------------------------------------------


  
 reached required accuracy - stopping structural energy minimisation
      MLFF:  cpu time      0.0032: real time      0.0059
     LOOP+:  cpu time      0.0032: real time      0.0059

 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):       12.757
                            User time (sec):       11.663
                          System time (sec):        1.094
                         Elapsed time (sec):       15.288
  
                   Maximum memory used (kb):     1562124.
                   Average memory used (kb):          N/A
  
                          Minor page faults:        20100
                          Major page faults:       132402
                 Voluntary context switches:          684
 
 PROFILE, used timers:      48
 =============================
 
 index                 routine                    time                            calls level
----------------------------------------------------------------------------------------------
    1    total_time                           15.328519                                1   1
    2      splcof                                0.000256                             74   2
    3      splval                                0.000001                              5   2
    4      crpa_reader                           0.000018                              1   2
    5      inisym                                0.003396                              1   2
    6        posmap                                0.000005                            2   3
    7      def_element_order                     0.000991                              1   2
    8      def_system_order                      0.000001                              1   2
    9      estimate_memory                       0.000074                              1   2
   10      set_ff_par                            5.547859                              1   2
   11        set_size_design_matrix_istart1        0.000000                            1   3
   12        read_ffcar                            2.956291                            1   3
   13      set_ab_par                            0.000004                              1   2
   14      UPDATE_BOX_LIST_INIT                  0.000002                              2   2
   15      UPDATE_BOX_LIST                       0.000000                              1   2
   16        MAKE_BOX_PARAMS                       0.000000                            1   3
   17      store_ps_in_all_processes             0.030925                              2   2
   18      init_list_new                         0.000008                              1   2
   19      store_wmat_in_all_processes           0.000559                              1   2
   20      store_cmat_in_all_processes           0.187388                              1   2
   21      ml_fast_pslocconf_tims_weights        0.003883                              1   2
   22      ml_fast_calculate_helping_maps        0.019028                              1   2
   23      m_max_i                               0.000007                              1   2
   24      set_abn_st                            0.004752                            601   2
   25      pes_ff                                4.387413                            601   2
   26        manybody                              4.374569                          601   3
   27          st_manybody                           0.070662                        601   4
   28          fmat_new_mb                           4.295315                        601   4
   29            inside1                               0.232201                      601   5
   30            inside2                               0.592248                      601   5
   31              ml_fast_d0_d1_clm_fmat_new_mb         0.471142                   6611   6
   32              ml_fast_d0c00_soap_fmat_new_mb        0.002151                   6611   6
   33              ml_fast_d0ps_soap_fmat_new_mb         0.107309                   6611   6
   34              ml_fast_normalization_d0_fmat_        0.005587                   6611   6
   35            inside3                               3.425271                      601   5
   36              ml_fast_dgemm_soap1                   0.140852                   2404   6
   37              ml_fast_gather_soap_c00               0.005255                   2404   6
   38              ml_fast_dgemm_soap2                   1.055897                   2404   6
   39              ml_fast_gather_soap_ps                0.005253                   2404   6
   40              ml_fast_gather_soap_all               0.059886                   2404   6
   41              ml_fast_energy                        0.004204                   2404   6
   42              ml_fast_calculate_l_i                 1.400506                   2404   6
   43              ml_fast_fmat_l_times_der_p            0.581093                   2404   6
   44              ml_fast_fmat_calculate_force_s        0.158707                   2404   6
   45            ml_fast_allred_en_fo_str              0.040864                      601   5
   46          zmat_new_mb                           0.004060                        601   4
   47      change_criteria                       0.000075                            601   2
   48      give_from_ff_to_vasp                  0.000263                            601   2
 
 Flat profile
 ============
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 total_time                              5.141616           1
 read_ffcar                              2.956291           1
 set_ff_par                              2.591568           1
 ml_fast_calculate_l_i                   1.400506        2404
 ml_fast_dgemm_soap2                     1.055897        2404
 ml_fast_fmat_l_times_der_p              0.581093        2404
 ml_fast_d0_d1_clm_fmat_new_mb           0.471142        6611
 inside1                                 0.232201         601
 store_cmat_in_all_processes             0.187388           1
 ml_fast_fmat_calculate_force_s          0.158707        2404
 ml_fast_dgemm_soap1                     0.140852        2404
 ml_fast_d0ps_soap_fmat_new_mb           0.107309        6611
 st_manybody                             0.070662         601
 ml_fast_gather_soap_all                 0.059886        2404
 ml_fast_allred_en_fo_str                0.040864         601
 store_ps_in_all_processes               0.030925           2
 ml_fast_calculate_helping_maps          0.019028           1
 inside3                                 0.013618         601
 pes_ff                                  0.012844         601
 inside2                                 0.006058         601
 ml_fast_normalization_d0_fmat_          0.005587        6611
 ml_fast_gather_soap_c00                 0.005255        2404
 ml_fast_gather_soap_ps                  0.005253        2404
 set_abn_st                              0.004752         601
 fmat_new_mb                             0.004732         601
 manybody                                0.004532         601
 ml_fast_energy                          0.004204        2404
 zmat_new_mb                             0.004060         601
 ml_fast_pslocconf_tims_weights          0.003883           1
 inisym                                  0.003391           1
 ml_fast_d0c00_soap_fmat_new_mb          0.002151        6611
 def_element_order                       0.000991           1
 store_wmat_in_all_processes             0.000559           1
 give_from_ff_to_vasp                    0.000263         601
 splcof                                  0.000256          74
 change_criteria                         0.000075         601
 estimate_memory                         0.000074           1
 crpa_reader                             0.000018           1
 init_list_new                           0.000008           1
 m_max_i                                 0.000007           1
 posmap                                  0.000005           2
 set_ab_par                              0.000004           1
 UPDATE_BOX_LIST_INIT                    0.000002           2
 def_system_order                        0.000001           1
 splval                                  0.000001           5
 MAKE_BOX_PARAMS                         0.000000           1
 set_size_design_matrix_istart1          0.000000           1
 UPDATE_BOX_LIST                         0.000000           1
 ---------------------------------------------------------------
  summed up times    15.3285188674927     
 
 Accumulative profile
 ====================
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 total_time                             15.328519           1
 set_ff_par                              5.547859           1
 pes_ff                                  4.387413         601
 manybody                                4.374569         601
 fmat_new_mb                             4.295315         601
 inside3                                 3.425271         601
 read_ffcar                              2.956291           1
 ml_fast_calculate_l_i                   1.400506        2404
 ml_fast_dgemm_soap2                     1.055897        2404
 inside2                                 0.592248         601
 ml_fast_fmat_l_times_der_p              0.581093        2404
 ml_fast_d0_d1_clm_fmat_new_mb           0.471142        6611
 inside1                                 0.232201         601
 store_cmat_in_all_processes             0.187388           1
 ml_fast_fmat_calculate_force_s          0.158707        2404
 ml_fast_dgemm_soap1                     0.140852        2404
 ml_fast_d0ps_soap_fmat_new_mb           0.107309        6611
 st_manybody                             0.070662         601
 ml_fast_gather_soap_all                 0.059886        2404
 ml_fast_allred_en_fo_str                0.040864         601
 store_ps_in_all_processes               0.030925           2
 ml_fast_calculate_helping_maps          0.019028           1
 ml_fast_normalization_d0_fmat_          0.005587        6611
 ml_fast_gather_soap_c00                 0.005255        2404
 ml_fast_gather_soap_ps                  0.005253        2404
 set_abn_st                              0.004752         601
 ml_fast_energy                          0.004204        2404
 zmat_new_mb                             0.004060         601
 ml_fast_pslocconf_tims_weights          0.003883           1
 inisym                                  0.003396           1
 ml_fast_d0c00_soap_fmat_new_mb          0.002151        6611
 def_element_order                       0.000991           1
 store_wmat_in_all_processes             0.000559           1
 give_from_ff_to_vasp                    0.000263         601
 splcof                                  0.000256          74
 change_criteria                         0.000075         601
 estimate_memory                         0.000074           1
 crpa_reader                             0.000018           1
 init_list_new                           0.000008           1
 m_max_i                                 0.000007           1
 posmap                                  0.000005           2
 set_ab_par                              0.000004           1
 UPDATE_BOX_LIST_INIT                    0.000002           2
 def_system_order                        0.000001           1
 splval                                  0.000001           5
 MAKE_BOX_PARAMS                         0.000000           1
 set_size_design_matrix_istart1          0.000000           1
 UPDATE_BOX_LIST                         0.000000           1
 ---------------------------------------------------------------
 
Profiling took   0.011741  0.005074  0.002536  0.002534 seconds
Profiling took   0.007036 seconds
