 vasp.6.5.0 dev (build Apr 24 2024 15:46:29) gamma-only                         
  
 executed on             LinuxIFC date 2024.08.31  08:40:03
 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 = 1000
   IBRION = 5
   NFREE = 2
   POTIM = 0.01
   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
  No initial velocities read in


 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
 
 
 Subroutine IBZKPT_HF returns following result:
 ==============================================
 
 Found      1 k-points in 1st BZ
 the following      1 k-points will be used (e.g. in the exchange kernel)
 Following reciprocal coordinates:   # in IRBZ
  0.000000  0.000000  0.000000    1.00000000   1 t-inv F


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




 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-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000   0.00000
   ROPT   =    0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =    541    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    541    inner block; outer block 
   IBRION =      5    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      2    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  = 0.0100    time-step for ionic-motion
   TEIN   =    0.0    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 = 0.63E+48 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-08  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


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


 finite differences
 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) =      0.00 kB
  total pressure  =    -31.33 kB
  Total+kin.   -22.889     -45.304     -25.810     -10.706      -3.322       0.306
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      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      0.0117: real time      0.0117
 Finite differences:
   Step               POTIM =   1.000000000000000E-002
   Degrees of freedom DOF   =          126
  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

 
 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
 


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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.31871   -22.88924   -12.99183    -5.12644    -1.63906     0.16790
  in kB     -22.53928   -45.57999   -25.87100   -10.20843    -3.26391     0.33435
  external pressure =      -31.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.33 kB
  Total+kin.   -22.539     -45.580     -25.871     -10.208      -3.264       0.334
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10583      0.34964      6.65651        -0.529256     -0.882580     -1.490835
     -3.22917      2.43406      9.31778        -1.878824     -5.818532     -0.825598
      1.30435     -2.44263      4.67861        -0.170067     -0.166215     -0.040590
      0.37187     -2.35379      5.20558        -0.244911      0.393545      0.450499
      1.29827     -2.43113      3.60230         0.155182      0.205954     -0.284507
      2.15768     -2.84909      5.19020         0.392465      0.128757      0.357670
     -5.12978     -1.65336      9.76418         0.021158     -0.030380      0.038288
     -4.28329     -3.29170      7.86731        -0.078251     -0.031698     -0.012198
     -3.41999     -0.78117      7.91444         0.236722     -1.032846     -0.541914
     -1.79607      0.15428      9.82600         1.198729     -0.695952      0.407881
     -1.74916      1.38561      2.46678        -0.052157      0.011652     -0.039005
     -1.70967      1.12952      7.37283         0.064558      0.093464      0.069349
     -1.03999      1.90162      4.93680        -0.211024      0.072386      0.095229
     -0.85112      3.56971      6.97328        -0.269624     -0.036010      0.314645
     -0.83506     -1.35652      7.85285        -0.336662      0.290852     -0.015554
     -0.61020     -1.07006     11.90730        -0.016100      0.014833      0.087594
     -3.58018      1.17288      9.17691         0.459600      7.798678      1.223161
      0.69625     -3.47497      7.74305         0.013829     -0.024081     -0.226311
      0.75016      5.64972      6.69801         0.017660     -0.006771      0.001014
      0.78321      1.23474      3.10182        -0.429142      0.362069     -0.384255
      0.87286     -1.81622      9.84740        -0.095626     -0.034771     -0.026687
      0.87921      1.55685      6.75592        -0.242077      0.189939      0.216520
      1.46883     -4.91815      9.84039         0.104241      0.087571     -0.102962
      1.81578     -1.11327      7.49732        -0.180731     -0.214697      0.587298
      1.86417     -0.43121      4.90400         0.001696     -0.114014     -0.895648
      1.88458     -5.80665      7.37163         0.171059      0.151340     -0.026157
      2.01866     -1.26277     12.17390        -0.145957      0.044200     -0.055878
      2.13396     -0.92664      2.36373         0.230210     -0.135104     -0.965647
      3.39190      1.19636      3.44257         0.682069      0.462156     -0.353187
      3.69668      0.91510      6.66566         0.471526      0.312671      0.126719
      4.52391      3.41849      6.99921         0.007648      0.061238      0.028492
     -4.68679     -1.74685      8.19835         0.399423      0.305084     -0.043728
     -1.93172     -0.21899      8.24223        -0.391481     -0.144958      0.127767
     -1.92472     -0.27409     11.38828         0.061530     -0.217842     -0.263882
     -0.74455      5.08303      6.42126         0.046586      0.497535     -0.161290
     -0.63884      2.01252      6.51893         0.615626     -0.344578     -0.375787
     -0.59933      2.04470      3.38672         0.408465     -0.117378     -0.040587
      0.65548     -1.91973      8.24279         0.506490      0.301823     -0.096193
      0.70662     -1.90958     11.45012         0.081587      0.012517      0.066767
      0.88540     -4.96879      8.33274        -0.470599     -0.480024      0.307199
      2.05982      0.32184      3.37030        -0.410420     -1.045254      2.698053
      4.92677      1.90799      6.49569        -0.195148     -0.224580      0.064254
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75304735 eV

  ML energy  without entropy=     -316.75304735  ML energy(sigma->0) =     -316.75304735

      MLFF:  cpu time      0.0195: real time      0.0702
     LOOP+:  cpu time      0.0313: real time      0.0820
 Finite differences progress:
  Degree of freedom:   1/126
  Displacement:        1/  2
  Total:               1/252
  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

 
 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
 


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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.65479   -22.60347   -12.93183    -5.62445    -1.69666     0.13946
  in kB     -23.20852   -45.01095   -25.75153   -11.20012    -3.37860     0.27770
  external pressure =      -31.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.32 kB
  Total+kin.   -23.209     -45.011     -25.752     -11.200      -3.379       0.278
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08583      0.34964      6.65651         0.220318     -0.864695     -1.543434
     -3.22917      2.43406      9.31778        -1.879601     -5.816162     -0.824082
      1.30435     -2.44263      4.67861        -0.172362     -0.168523     -0.038792
      0.37187     -2.35379      5.20558        -0.244520      0.391645      0.448955
      1.29827     -2.43113      3.60230         0.154416      0.205956     -0.285643
      2.15768     -2.84909      5.19020         0.392332      0.129560      0.358546
     -5.12978     -1.65336      9.76418         0.022220     -0.033922      0.040377
     -4.28329     -3.29170      7.86731        -0.075109     -0.032515     -0.007218
     -3.41999     -0.78117      7.91444         0.240585     -1.031942     -0.542309
     -1.79607      0.15428      9.82600         1.201726     -0.696317      0.403550
     -1.74916      1.38561      2.46678        -0.023507      0.015841     -0.025901
     -1.70967      1.12952      7.37283         0.085856      0.098703      0.061138
     -1.03999      1.90162      4.93680        -0.195906      0.069012      0.118581
     -0.85112      3.56971      6.97328        -0.257641     -0.055134      0.312877
     -0.83506     -1.35652      7.85285        -0.330570      0.294234     -0.020387
     -0.61020     -1.07006     11.90730        -0.016509      0.016934      0.086103
     -3.58018      1.17288      9.17691         0.461782      7.798963      1.221329
      0.69625     -3.47497      7.74305         0.013770     -0.015038     -0.231480
      0.75016      5.64972      6.69801         0.016574     -0.010843     -0.000113
      0.78321      1.23474      3.10182        -0.429285      0.362247     -0.379756
      0.87286     -1.81622      9.84740        -0.095165     -0.029119     -0.036494
      0.87921      1.55685      6.75592        -0.448593      0.368639      0.234278
      1.46883     -4.91815      9.84039         0.120363      0.098885     -0.128102
      1.81578     -1.11327      7.49732        -0.217945     -0.263635      0.618277
      1.86417     -0.43121      4.90400        -0.035184     -0.114468     -0.897296
      1.88458     -5.80665      7.37163         0.172646      0.151648     -0.029711
      2.01866     -1.26277     12.17390        -0.145374      0.046927     -0.056272
      2.13396     -0.92664      2.36373         0.229397     -0.136887     -0.963964
      3.39190      1.19636      3.44257         0.678781      0.462339     -0.361421
      3.69668      0.91510      6.66566         0.091944      0.187318      0.122141
      4.52391      3.41849      6.99921         0.014868      0.096945      0.031916
     -4.68679     -1.74685      8.19835         0.397076      0.304737     -0.045771
     -1.93172     -0.21899      8.24223        -0.409199     -0.150765      0.139681
     -1.92472     -0.27409     11.38828         0.060515     -0.217547     -0.260846
     -0.74455      5.08303      6.42126         0.045922      0.512551     -0.162309
     -0.63884      2.01252      6.51893         0.537312     -0.307953     -0.385027
     -0.59933      2.04470      3.38672         0.392650     -0.118534     -0.067945
      0.65548     -1.91973      8.24279         0.495686      0.271312     -0.076086
      0.70662     -1.90958     11.45012         0.081885     -0.005658      0.074572
      0.88540     -4.96879      8.33274        -0.471448     -0.489811      0.328884
      2.05982      0.32184      3.37030        -0.399576     -1.042807      2.697893
      4.92677      1.90799      6.49569        -0.281128     -0.282120      0.071265
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75608304 eV

  ML energy  without entropy=     -316.75608304  ML energy(sigma->0) =     -316.75608304

      MLFF:  cpu time      0.0200: real time      0.0229
     LOOP+:  cpu time      0.0200: real time      0.0229
 Finite differences progress:
  Degree of freedom:   1/126
  Displacement:        2/  2
  Total:               2/252
  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

 
 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
 


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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.24078   -22.85400   -13.03824    -5.51016    -1.55103     0.17877
  in kB     -22.38409   -45.50983   -25.96341   -10.97254    -3.08860     0.35599
  external pressure =      -31.29 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.29 kB
  Total+kin.   -22.384     -45.510     -25.963     -10.973      -3.089       0.356
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.35964      6.65651        -0.156376     -1.202425     -1.438169
     -3.22917      2.43406      9.31778        -1.880454     -5.819952     -0.824465
      1.30435     -2.44263      4.67861        -0.170434     -0.162389     -0.040180
      0.37187     -2.35379      5.20558        -0.244394      0.394180      0.451574
      1.29827     -2.43113      3.60230         0.155075      0.205588     -0.284308
      2.15768     -2.84909      5.19020         0.392422      0.131007      0.359802
     -5.12978     -1.65336      9.76418         0.022204     -0.033565      0.040074
     -4.28329     -3.29170      7.86731        -0.076971     -0.033462     -0.008195
     -3.41999     -0.78117      7.91444         0.238268     -1.031748     -0.542243
     -1.79607      0.15428      9.82600         1.199568     -0.694878      0.405629
     -1.74916      1.38561      2.46678        -0.043937      0.013643     -0.034165
     -1.70967      1.12952      7.37283         0.086045      0.100640      0.060589
     -1.03999      1.90162      4.93680        -0.196918      0.069546      0.115612
     -0.85112      3.56971      6.97328        -0.258744     -0.053660      0.312882
     -0.83506     -1.35652      7.85285        -0.348330      0.295229     -0.016422
     -0.61020     -1.07006     11.90730        -0.016978      0.014587      0.088313
     -3.58018      1.17288      9.17691         0.461430      7.799089      1.221776
      0.69625     -3.47497      7.74305         0.010000     -0.032788     -0.226245
      0.75016      5.64972      6.69801         0.016893     -0.010881      0.000312
      0.78321      1.23474      3.10182        -0.431100      0.365116     -0.382654
      0.87286     -1.81622      9.84740        -0.099563     -0.036153     -0.016095
      0.87921      1.55685      6.75592        -0.433396      0.378451      0.231979
      1.46883     -4.91815      9.84039         0.109246      0.090176     -0.109366
      1.81578     -1.11327      7.49732        -0.176408     -0.090423      0.521793
      1.86417     -0.43121      4.90400        -0.015522     -0.094237     -0.889945
      1.88458     -5.80665      7.37163         0.171879      0.149820     -0.027605
      2.01866     -1.26277     12.17390        -0.145874      0.044831     -0.054713
      2.13396     -0.92664      2.36373         0.230832     -0.136680     -0.967718
      3.39190      1.19636      3.44257         0.680830      0.463479     -0.355499
      3.69668      0.91510      6.66566         0.337739      0.281505      0.125084
      4.52391      3.41849      6.99921         0.008666      0.073157      0.031352
     -4.68679     -1.74685      8.19835         0.398128      0.306303     -0.045966
     -1.93172     -0.21899      8.24223        -0.396393     -0.156573      0.135525
     -1.92472     -0.27409     11.38828         0.061390     -0.216643     -0.262816
     -0.74455      5.08303      6.42126         0.044610      0.511596     -0.161766
     -0.63884      2.01252      6.51893         0.543662     -0.314366     -0.383582
     -0.59933      2.04470      3.38672         0.402502     -0.117294     -0.058874
      0.65548     -1.91973      8.24279         0.528643      0.311311     -0.108401
      0.70662     -1.90958     11.45012         0.083389      0.009159      0.062850
      0.88540     -4.96879      8.33274        -0.469873     -0.476186      0.311706
      2.05982      0.32184      3.37030        -0.405920     -1.051439      2.697759
      4.92677      1.90799      6.49569        -0.215836     -0.242669      0.064781
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.74608100 eV

  ML energy  without entropy=     -316.74608100  ML energy(sigma->0) =     -316.74608100

      MLFF:  cpu time      0.0213: real time      0.0217
     LOOP+:  cpu time      0.0213: real time      0.0217
 Finite differences progress:
  Degree of freedom:   2/126
  Displacement:        1/  2
  Total:               3/252
  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

 
 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
 


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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.74001   -22.63873   -12.87972    -5.24469    -1.79058     0.12625
  in kB     -23.37823   -45.08115   -25.64776   -10.44389    -3.56564     0.25140
  external pressure =      -31.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.37 kB
  Total+kin.   -23.378     -45.081     -25.648     -10.444      -3.566       0.251
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.33964      6.65651        -0.138530     -0.529294     -1.600853
     -3.22917      2.43406      9.31778        -1.877968     -5.814723     -0.825224
      1.30435     -2.44263      4.67861        -0.172006     -0.172385     -0.039222
      0.37187     -2.35379      5.20558        -0.245077      0.390975      0.447858
      1.29827     -2.43113      3.60230         0.154512      0.206305     -0.285833
      2.15768     -2.84909      5.19020         0.392375      0.127244      0.356393
     -5.12978     -1.65336      9.76418         0.021168     -0.030722      0.038582
     -4.28329     -3.29170      7.86731        -0.076353     -0.030719     -0.011224
     -3.41999     -0.78117      7.91444         0.239029     -1.033054     -0.541978
     -1.79607      0.15428      9.82600         1.200921     -0.697401      0.405791
     -1.74916      1.38561      2.46678        -0.031634      0.013900     -0.030724
     -1.70967      1.12952      7.37283         0.064341      0.091487      0.069934
     -1.03999      1.90162      4.93680        -0.210002      0.071863      0.098191
     -0.85112      3.56971      6.97328        -0.268557     -0.037448      0.314643
     -0.83506     -1.35652      7.85285        -0.318676      0.289783     -0.019505
     -0.61020     -1.07006     11.90730        -0.015630      0.017192      0.085365
     -3.58018      1.17288      9.17691         0.459947      7.798551      1.222724
      0.69625     -3.47497      7.74305         0.017623     -0.006178     -0.231608
      0.75016      5.64972      6.69801         0.017351     -0.006728      0.000579
      0.78321      1.23474      3.10182        -0.427272      0.359156     -0.381322
      0.87286     -1.81622      9.84740        -0.091163     -0.027652     -0.047269
      0.87921      1.55685      6.75592        -0.258572      0.178561      0.218788
      1.46883     -4.91815      9.84039         0.115467      0.096379     -0.121850
      1.81578     -1.11327      7.49732        -0.224424     -0.395655      0.689098
      1.86417     -0.43121      4.90400        -0.018115     -0.134584     -0.903626
      1.88458     -5.80665      7.37163         0.171837      0.153197     -0.028297
      2.01866     -1.26277     12.17390        -0.145447      0.046315     -0.057462
      2.13396     -0.92664      2.36373         0.228764     -0.135305     -0.961874
      3.39190      1.19636      3.44257         0.679961      0.461018     -0.359173
      3.69668      0.91510      6.66566         0.215916      0.213405      0.123774
      4.52391      3.41849      6.99921         0.013890      0.085239      0.029067
     -4.68679     -1.74685      8.19835         0.398370      0.303501     -0.043530
     -1.93172     -0.21899      8.24223        -0.404302     -0.139038      0.131864
     -1.92472     -0.27409     11.38828         0.060638     -0.218774     -0.261884
     -0.74455      5.08303      6.42126         0.047909      0.498461     -0.161832
     -0.63884      2.01252      6.51893         0.609390     -0.338393     -0.377248
     -0.59933      2.04470      3.38672         0.398485     -0.118661     -0.049672
      0.65548     -1.91973      8.24279         0.473011      0.261585     -0.063564
      0.70662     -1.90958     11.45012         0.080069     -0.002410      0.078594
      0.88540     -4.96879      8.33274        -0.472173     -0.493792      0.324546
      2.05982      0.32184      3.37030        -0.404027     -1.036581      2.698175
      4.92677      1.90799      6.49569        -0.261047     -0.264623      0.070804
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.76343142 eV

  ML energy  without entropy=     -316.76343142  ML energy(sigma->0) =     -316.76343142

      MLFF:  cpu time      0.0211: real time      0.0215
     LOOP+:  cpu time      0.0211: real time      0.0215
 Finite differences progress:
  Degree of freedom:   2/126
  Displacement:        2/  2
  Total:               4/252
  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

 
 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
 


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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.47748   -22.61059   -12.98455    -5.34820    -1.77160     0.12266
  in kB     -22.85543   -45.02512   -25.85650   -10.65001    -3.52784     0.24427
  external pressure =      -31.25 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.25 kB
  Total+kin.   -22.855     -45.025     -25.857     -10.650      -3.528       0.244
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.66651        -0.123349     -0.784244     -1.641210
     -3.22917      2.43406      9.31778        -1.880521     -5.821377     -0.825872
      1.30435     -2.44263      4.67861        -0.166013     -0.146958     -0.041510
      0.37187     -2.35379      5.20558        -0.245845      0.390910      0.449761
      1.29827     -2.43113      3.60230         0.153898      0.202610     -0.285193
      2.15768     -2.84909      5.19020         0.391966      0.126750      0.357871
     -5.12978     -1.65336      9.76418         0.021759     -0.032525      0.038468
     -4.28329     -3.29170      7.86731        -0.077496     -0.030692     -0.010300
     -3.41999     -0.78117      7.91444         0.239354     -1.032398     -0.542332
     -1.79607      0.15428      9.82600         1.201624     -0.696898      0.405002
     -1.74916      1.38561      2.46678        -0.038275      0.013944     -0.032570
     -1.70967      1.12952      7.37283         0.076402      0.094914      0.065459
     -1.03999      1.90162      4.93680        -0.203023      0.071419      0.109518
     -0.85112      3.56971      6.97328        -0.262913     -0.047279      0.313225
     -0.83506     -1.35652      7.85285        -0.323743      0.292089     -0.018024
     -0.61020     -1.07006     11.90730        -0.015613      0.015577      0.085651
     -3.58018      1.17288      9.17691         0.460787      7.798895      1.222142
      0.69625     -3.47497      7.74305         0.017868     -0.008009     -0.229786
      0.75016      5.64972      6.69801         0.018424     -0.009423     -0.000384
      0.78321      1.23474      3.10182        -0.434640      0.366288     -0.385609
      0.87286     -1.81622      9.84740        -0.093190     -0.029410     -0.040022
      0.87921      1.55685      6.75592        -0.346554      0.278905      0.237781
      1.46883     -4.91815      9.84039         0.110970      0.093860     -0.113548
      1.81578     -1.11327      7.49732        -0.211103     -0.314871      0.659448
      1.86417     -0.43121      4.90400        -0.018328     -0.121864     -0.864473
      1.88458     -5.80665      7.37163         0.173652      0.152430     -0.028752
      2.01866     -1.26277     12.17390        -0.146067      0.045624     -0.057513
      2.13396     -0.92664      2.36373         0.231382     -0.138704     -0.971946
      3.39190      1.19636      3.44257         0.686997      0.467347     -0.361044
      3.69668      0.91510      6.66566         0.271950      0.245541      0.135575
      4.52391      3.41849      6.99921         0.010965      0.079838      0.029526
     -4.68679     -1.74685      8.19835         0.398575      0.304331     -0.043644
     -1.93172     -0.21899      8.24223        -0.406005     -0.145440      0.134125
     -1.92472     -0.27409     11.38828         0.059552     -0.217341     -0.261229
     -0.74455      5.08303      6.42126         0.043348      0.509126     -0.158308
     -0.63884      2.01252      6.51893         0.572796     -0.324026     -0.383102
     -0.59933      2.04470      3.38672         0.406559     -0.121461     -0.054192
      0.65548     -1.91973      8.24279         0.479582      0.262314     -0.071341
      0.70662     -1.90958     11.45012         0.081255      0.003074      0.076290
      0.88540     -4.96879      8.33274        -0.477405     -0.493603      0.319399
      2.05982      0.32184      3.37030        -0.404859     -1.046833      2.716852
      4.92677      1.90799      6.49569        -0.234724     -0.252432      0.065813
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.74064664 eV

  ML energy  without entropy=     -316.74064664  ML energy(sigma->0) =     -316.74064664

      MLFF:  cpu time      0.0215: real time      0.0219
     LOOP+:  cpu time      0.0215: real time      0.0219
 Finite differences progress:
  Degree of freedom:   3/126
  Displacement:        1/  2
  Total:               5/252
  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

 
 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
 


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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.51426   -22.88645   -12.93406    -5.40263    -1.56242     0.18527
  in kB     -22.92868   -45.57444   -25.75596   -10.75842    -3.11128     0.36892
  external pressure =      -31.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.42 kB
  Total+kin.   -22.929     -45.574     -25.756     -10.758      -3.111       0.369
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.64651        -0.175934     -0.946830     -1.388835
     -3.22917      2.43406      9.31778        -1.877867     -5.813258     -0.823819
      1.30435     -2.44263      4.67861        -0.176582     -0.188415     -0.037900
      0.37187     -2.35379      5.20558        -0.243487      0.394448      0.449708
      1.29827     -2.43113      3.60230         0.155714      0.209361     -0.284894
      2.15768     -2.84909      5.19020         0.392814      0.131756      0.358360
     -5.12978     -1.65336      9.76418         0.021601     -0.031727      0.040199
     -4.28329     -3.29170      7.86731        -0.075806     -0.033500     -0.009140
     -3.41999     -0.78117      7.91444         0.237918     -1.032408     -0.541883
     -1.79607      0.15428      9.82600         1.198821     -0.695381      0.406464
     -1.74916      1.38561      2.46678        -0.037203      0.013605     -0.032310
     -1.70967      1.12952      7.37283         0.073789      0.097189      0.065115
     -1.03999      1.90162      4.93680        -0.203976      0.070006      0.104150
     -0.85112      3.56971      6.97328        -0.264450     -0.043719      0.314303
     -0.83506     -1.35652      7.85285        -0.343482      0.292909     -0.017862
     -0.61020     -1.07006     11.90730        -0.016995      0.016232      0.088045
     -3.58018      1.17288      9.17691         0.460567      7.798737      1.222365
      0.69625     -3.47497      7.74305         0.009711     -0.031127     -0.228036
      0.75016      5.64972      6.69801         0.015783     -0.008113      0.001296
      0.78321      1.23474      3.10182        -0.423598      0.357857     -0.378333
      0.87286     -1.81622      9.84740        -0.097583     -0.034445     -0.023208
      0.87921      1.55685      6.75592        -0.339969      0.274152      0.212448
      1.46883     -4.91815      9.84039         0.113791      0.092684     -0.117704
      1.81578     -1.11327      7.49732        -0.188488     -0.166581      0.546615
      1.86417     -0.43121      4.90400        -0.015624     -0.108032     -0.932379
      1.88458     -5.80665      7.37163         0.170032      0.150550     -0.027145
      2.01866     -1.26277     12.17390        -0.145246      0.045541     -0.054646
      2.13396     -0.92664      2.36373         0.228175     -0.133229     -0.957580
      3.39190      1.19636      3.44257         0.673625      0.456982     -0.353575
      3.69668      0.91510      6.66566         0.279609      0.249286      0.113207
      4.52391      3.41849      6.99921         0.011659      0.078661      0.030912
     -4.68679     -1.74685      8.19835         0.397928      0.305449     -0.045839
     -1.93172     -0.21899      8.24223        -0.394587     -0.150170      0.133224
     -1.92472     -0.27409     11.38828         0.062491     -0.218073     -0.263486
     -0.74455      5.08303      6.42126         0.049262      0.500755     -0.165359
     -0.63884      2.01252      6.51893         0.580784     -0.328931     -0.377658
     -0.59933      2.04470      3.38672         0.394271     -0.114421     -0.054277
      0.65548     -1.91973      8.24279         0.522415      0.310826     -0.101038
      0.70662     -1.90958     11.45012         0.082188      0.003602      0.065095
      0.88540     -4.96879      8.33274        -0.464516     -0.476203      0.316860
      2.05982      0.32184      3.37030        -0.405074     -1.041088      2.678751
      4.92677      1.90799      6.49569        -0.242481     -0.254936      0.069787
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.77096953 eV

  ML energy  without entropy=     -316.77096953  ML energy(sigma->0) =     -316.77096953

      MLFF:  cpu time      0.0210: real time      0.0214
     LOOP+:  cpu time      0.0210: real time      0.0214
 Finite differences progress:
  Degree of freedom:   3/126
  Displacement:        2/  2
  Total:               6/252
  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

 
 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
 


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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.53254   -22.76172   -12.98821    -5.41086    -1.67740     0.14412
  in kB     -22.96507   -45.32607   -25.86379   -10.77480    -3.34025     0.28699
  external pressure =      -31.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.38 kB
  Total+kin.   -22.965     -45.326     -25.864     -10.775      -3.340       0.287
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.150051     -0.869594     -1.518027
     -3.21917      2.43406      9.31778        -1.942523     -5.784075     -0.821171
      1.30435     -2.44263      4.67861        -0.153799     -0.198214     -0.042767
      0.37187     -2.35379      5.20558        -0.249685      0.388315      0.452003
      1.29827     -2.43113      3.60230         0.159234      0.208465     -0.283515
      2.15768     -2.84909      5.19020         0.390667      0.141843      0.353803
     -5.12978     -1.65336      9.76418         0.022606     -0.031711      0.039585
     -4.28329     -3.29170      7.86731        -0.076441     -0.032128     -0.009669
     -3.41999     -0.78117      7.91444         0.240504     -1.029592     -0.540552
     -1.79607      0.15428      9.82600         1.204284     -0.698488      0.404825
     -1.74916      1.38561      2.46678        -0.037945      0.013787     -0.032403
     -1.70967      1.12952      7.37283         0.072380      0.097484      0.070562
     -1.03999      1.90162      4.93680        -0.203639      0.070622      0.108339
     -0.85112      3.56971      6.97328        -0.265601     -0.047911      0.316627
     -0.83506     -1.35652      7.85285        -0.335061      0.294687     -0.017577
     -0.61020     -1.07006     11.90730        -0.017115      0.016699      0.086105
     -3.58018      1.17288      9.17691         0.514803      7.768514      1.215602
      0.69625     -3.47497      7.74305         0.013847     -0.019454     -0.229858
      0.75016      5.64972      6.69801         0.017812     -0.008542      0.000055
      0.78321      1.23474      3.10182        -0.429378      0.362296     -0.381813
      0.87286     -1.81622      9.84740        -0.095855     -0.031709     -0.031942
      0.87921      1.55685      6.75592        -0.345125      0.277245      0.226000
      1.46883     -4.91815      9.84039         0.112290      0.093182     -0.115998
      1.81578     -1.11327      7.49732        -0.199756     -0.239076      0.603261
      1.86417     -0.43121      4.90400        -0.017513     -0.105674     -0.895804
      1.88458     -5.80665      7.37163         0.172097      0.152119     -0.030587
      2.01866     -1.26277     12.17390        -0.145626      0.045360     -0.056107
      2.13396     -0.92664      2.36373         0.229828     -0.136190     -0.965125
      3.39190      1.19636      3.44257         0.681009      0.462471     -0.357445
      3.69668      0.91510      6.66566         0.276193      0.247680      0.124507
      4.52391      3.41849      6.99921         0.011229      0.079299      0.030161
     -4.68679     -1.74685      8.19835         0.397718      0.307054     -0.043937
     -1.93172     -0.21899      8.24223        -0.406413     -0.144968      0.135940
     -1.92472     -0.27409     11.38828         0.058456     -0.218133     -0.261167
     -0.74455      5.08303      6.42126         0.045881      0.506487     -0.162881
     -0.63884      2.01252      6.51893         0.580274     -0.325253     -0.384919
     -0.59933      2.04470      3.38672         0.400766     -0.117846     -0.055511
      0.65548     -1.91973      8.24279         0.503049      0.285472     -0.085882
      0.70662     -1.90958     11.45012         0.083047      0.002821      0.071164
      0.88540     -4.96879      8.33274        -0.472595     -0.484715      0.318958
      2.05982      0.32184      3.37030        -0.405425     -1.044970      2.699251
      4.92677      1.90799      6.49569        -0.238429     -0.253659      0.067910
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.73732936 eV

  ML energy  without entropy=     -316.73732936  ML energy(sigma->0) =     -316.73732936

      MLFF:  cpu time      0.0211: real time      0.0222
     LOOP+:  cpu time      0.0211: real time      0.0222
 Finite differences progress:
  Degree of freedom:   4/126
  Displacement:        1/  2
  Total:               7/252
  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

 
 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
 


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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.45733   -22.73614   -12.93525    -5.33944    -1.65801     0.16355
  in kB     -22.81530   -45.27514   -25.75834   -10.63258    -3.30164     0.32568
  external pressure =      -31.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.28 kB
  Total+kin.   -22.815     -45.275     -25.758     -10.633      -3.302       0.326
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.150828     -0.867107     -1.515373
     -3.23917      2.43406      9.31778        -1.814743     -5.847953     -0.828200
      1.30435     -2.44263      4.67861        -0.188195     -0.136213     -0.036497
      0.37187     -2.35379      5.20558        -0.239873      0.396840      0.447519
      1.29827     -2.43113      3.60230         0.150340      0.203365     -0.286679
      2.15768     -2.84909      5.19020         0.394231      0.116688      0.362440
     -5.12978     -1.65336      9.76418         0.020766     -0.032555      0.039064
     -4.28329     -3.29170      7.86731        -0.076877     -0.032052     -0.009764
     -3.41999     -0.78117      7.91444         0.236755     -1.035171     -0.543628
     -1.79607      0.15428      9.82600         1.196161     -0.693761      0.406644
     -1.74916      1.38561      2.46678        -0.037629      0.013764     -0.032512
     -1.70967      1.12952      7.37283         0.077880      0.094687      0.060046
     -1.03999      1.90162      4.93680        -0.203336      0.070813      0.105402
     -0.85112      3.56971      6.97328        -0.261755     -0.043193      0.310943
     -0.83506     -1.35652      7.85285        -0.332138      0.290351     -0.018341
     -0.61020     -1.07006     11.90730        -0.015493      0.015089      0.087597
     -3.58018      1.17288      9.17691         0.405341      7.826049      1.228464
      0.69625     -3.47497      7.74305         0.013775     -0.019617     -0.227977
      0.75016      5.64972      6.69801         0.016426     -0.009055      0.000854
      0.78321      1.23474      3.10182        -0.429021      0.361999     -0.382247
      0.87286     -1.81622      9.84740        -0.094939     -0.032166     -0.031261
      0.87921      1.55685      6.75592        -0.342401      0.276842      0.224411
      1.46883     -4.91815      9.84039         0.112444      0.093340     -0.115184
      1.81578     -1.11327      7.49732        -0.199398     -0.239948      0.602508
      1.86417     -0.43121      4.90400        -0.016151     -0.123293     -0.897892
      1.88458     -5.80665      7.37163         0.171613      0.150879     -0.025375
      2.01866     -1.26277     12.17390        -0.145703      0.045777     -0.056054
      2.13396     -0.92664      2.36373         0.229737     -0.135855     -0.964460
      3.39190      1.19636      3.44257         0.679774      0.461988     -0.357210
      3.69668      0.91510      6.66566         0.276883      0.247763      0.124297
      4.52391      3.41849      6.99921         0.011372      0.079117      0.030269
     -4.68679     -1.74685      8.19835         0.398808      0.302777     -0.045552
     -1.93172     -0.21899      8.24223        -0.394233     -0.150619      0.131447
     -1.92472     -0.27409     11.38828         0.063522     -0.217210     -0.263602
     -0.74455      5.08303      6.42126         0.046650      0.503541     -0.160717
     -0.63884      2.01252      6.51893         0.573225     -0.327688     -0.375875
     -0.59933      2.04470      3.38672         0.400229     -0.118115     -0.052986
      0.65548     -1.91973      8.24279         0.499059      0.287829     -0.086510
      0.70662     -1.90958     11.45012         0.080412      0.003904      0.070187
      0.88540     -4.96879      8.33274        -0.469456     -0.485136      0.317239
      2.05982      0.32184      3.37030        -0.404533     -1.043036      2.696879
      4.92677      1.90799      6.49569        -0.238702     -0.253661      0.067683
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.77490955 eV

  ML energy  without entropy=     -316.77490955  ML energy(sigma->0) =     -316.77490955

      MLFF:  cpu time      0.0213: real time      0.0216
     LOOP+:  cpu time      0.0213: real time      0.0216
 Finite differences progress:
  Degree of freedom:   4/126
  Displacement:        2/  2
  Total:               8/252
  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

 
 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
 


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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.61244   -23.01509   -13.08597    -5.31690    -1.69793     0.17104
  in kB     -23.12419   -45.83060   -26.05847   -10.58770    -3.38113     0.34060
  external pressure =      -31.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.67 kB
  Total+kin.   -23.124     -45.831     -26.058     -10.588      -3.381       0.341
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.151631     -0.870967     -1.520782
     -3.22917      2.44406      9.31778        -1.842317     -6.005647     -0.830706
      1.30435     -2.44263      4.67861        -0.189093     -0.202096     -0.045304
      0.37187     -2.35379      5.20558        -0.237162      0.404841      0.448005
      1.29827     -2.43113      3.60230         0.159097      0.222416     -0.282135
      2.15768     -2.84909      5.19020         0.389438      0.138472      0.357374
     -5.12978     -1.65336      9.76418         0.021767     -0.032287      0.039965
     -4.28329     -3.29170      7.86731        -0.077168     -0.034131     -0.010053
     -3.41999     -0.78117      7.91444         0.235180     -1.026419     -0.537435
     -1.79607      0.15428      9.82600         1.175859     -0.668046      0.400515
     -1.74916      1.38561      2.46678        -0.037835      0.013786     -0.032501
     -1.70967      1.12952      7.37283         0.058030      0.107045      0.082810
     -1.03999      1.90162      4.93680        -0.203126      0.071505      0.105773
     -0.85112      3.56971      6.97328        -0.269739     -0.046572      0.319560
     -0.83506     -1.35652      7.85285        -0.329677      0.288483     -0.019217
     -0.61020     -1.07006     11.90730        -0.014734      0.014513      0.088555
     -3.58018      1.17288      9.17691         0.493328      7.892068      1.217745
      0.69625     -3.47497      7.74305         0.014073     -0.020943     -0.238969
      0.75016      5.64972      6.69801         0.015947     -0.010302      0.001506
      0.78321      1.23474      3.10182        -0.429632      0.362923     -0.382334
      0.87286     -1.81622      9.84740        -0.094556     -0.032510     -0.031636
      0.87921      1.55685      6.75592        -0.342333      0.278095      0.224881
      1.46883     -4.91815      9.84039         0.112241      0.093542     -0.115437
      1.81578     -1.11327      7.49732        -0.198397     -0.239368      0.603893
      1.86417     -0.43121      4.90400        -0.009664     -0.091401     -0.894976
      1.88458     -5.80665      7.37163         0.169234      0.155102     -0.031627
      2.01866     -1.26277     12.17390        -0.146646      0.044470     -0.056683
      2.13396     -0.92664      2.36373         0.228214     -0.137672     -0.964857
      3.39190      1.19636      3.44257         0.680328      0.463382     -0.357453
      3.69668      0.91510      6.66566         0.276808      0.247958      0.124727
      4.52391      3.41849      6.99921         0.011299      0.078847      0.030306
     -4.68679     -1.74685      8.19835         0.404689      0.313478     -0.043312
     -1.93172     -0.21899      8.24223        -0.415605     -0.126754      0.146035
     -1.92472     -0.27409     11.38828         0.056310     -0.211471     -0.276235
     -0.74455      5.08303      6.42126         0.049532      0.506664     -0.164382
     -0.63884      2.01252      6.51893         0.573708     -0.330631     -0.378027
     -0.59933      2.04470      3.38672         0.400564     -0.117345     -0.054104
      0.65548     -1.91973      8.24279         0.497603      0.290386     -0.084882
      0.70662     -1.90958     11.45012         0.080988      0.005069      0.071188
      0.88540     -4.96879      8.33274        -0.470265     -0.487197      0.318319
      2.05982      0.32184      3.37030        -0.406093     -1.047844      2.704118
      4.92677      1.90799      6.49569        -0.238563     -0.253442      0.067770
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.69729376 eV

  ML energy  without entropy=     -316.69729376  ML energy(sigma->0) =     -316.69729376

      MLFF:  cpu time      0.0194: real time      0.0275
     LOOP+:  cpu time      0.0194: real time      0.0275
 Finite differences progress:
  Degree of freedom:   5/126
  Displacement:        1/  2
  Total:               9/252
  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

 
 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
 


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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.37109   -22.44968   -12.83243    -5.42817    -1.63213     0.13559
  in kB     -22.64357   -44.70469   -25.55358   -10.80926    -3.25011     0.27000
  external pressure =      -30.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -30.97 kB
  Total+kin.   -22.644     -44.705     -25.554     -10.809      -3.250       0.270
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.149261     -0.865738     -1.512664
     -3.22917      2.42406      9.31778        -1.905916     -5.592302     -0.814412
      1.30435     -2.44263      4.67861        -0.154075     -0.134307     -0.034190
      0.37187     -2.35379      5.20558        -0.251787      0.380005      0.451033
      1.29827     -2.43113      3.60230         0.150339      0.189227     -0.287393
      2.15768     -2.84909      5.19020         0.394370      0.119480      0.358360
     -5.12978     -1.65336      9.76418         0.021566     -0.032056      0.038709
     -4.28329     -3.29170      7.86731        -0.076131     -0.030022     -0.009386
     -3.41999     -0.78117      7.91444         0.242079     -1.039208     -0.547225
     -1.79607      0.15428      9.82600         1.225173     -0.724404      0.411183
     -1.74916      1.38561      2.46678        -0.037738      0.013758     -0.032414
     -1.70967      1.12952      7.37283         0.092989      0.084809      0.046860
     -1.03999      1.90162      4.93680        -0.203858      0.069930      0.107979
     -0.85112      3.56971      6.97328        -0.257389     -0.044349      0.307763
     -0.83506     -1.35652      7.85285        -0.337546      0.296526     -0.016716
     -0.61020     -1.07006     11.90730        -0.017887      0.017293      0.085122
     -3.58018      1.17288      9.17691         0.416994      7.674863      1.223682
      0.69625     -3.47497      7.74305         0.013522     -0.017960     -0.218554
      0.75016      5.64972      6.69801         0.018297     -0.007388     -0.000525
      0.78321      1.23474      3.10182        -0.428753      0.361355     -0.381742
      0.87286     -1.81622      9.84740        -0.096253     -0.031358     -0.031587
      0.87921      1.55685      6.75592        -0.345215      0.275999      0.225545
      1.46883     -4.91815      9.84039         0.112487      0.092980     -0.115765
      1.81578     -1.11327      7.49732        -0.200796     -0.239730      0.601830
      1.86417     -0.43121      4.90400        -0.023952     -0.137591     -0.898754
      1.88458     -5.80665      7.37163         0.174609      0.147737     -0.023954
      2.01866     -1.26277     12.17390        -0.144698      0.046649     -0.055494
      2.13396     -0.92664      2.36373         0.231245     -0.134600     -0.964575
      3.39190      1.19636      3.44257         0.680452      0.461078     -0.357188
      3.69668      0.91510      6.66566         0.276284      0.247487      0.124082
      4.52391      3.41849      6.99921         0.011299      0.079576      0.030121
     -4.68679     -1.74685      8.19835         0.391751      0.296204     -0.046213
     -1.93172     -0.21899      8.24223        -0.383972     -0.170184      0.120565
     -1.92472     -0.27409     11.38828         0.065792     -0.224011     -0.248297
     -0.74455      5.08303      6.42126         0.042987      0.503250     -0.159189
     -0.63884      2.01252      6.51893         0.579759     -0.322295     -0.382702
     -0.59933      2.04470      3.38672         0.400422     -0.118620     -0.054376
      0.65548     -1.91973      8.24279         0.504525      0.282937     -0.087448
      0.70662     -1.90958     11.45012         0.082489      0.001643      0.070163
      0.88540     -4.96879      8.33274        -0.471775     -0.482628      0.317856
      2.05982      0.32184      3.37030        -0.403858     -1.040159      2.692087
      4.92677      1.90799      6.49569        -0.238570     -0.253878      0.067824
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.81351799 eV

  ML energy  without entropy=     -316.81351799  ML energy(sigma->0) =     -316.81351799

      MLFF:  cpu time      0.0197: real time      0.0226
     LOOP+:  cpu time      0.0197: real time      0.0226
 Finite differences progress:
  Degree of freedom:   5/126
  Displacement:        2/  2
  Total:              10/252
  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

 
 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
 


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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.51272   -22.76701   -12.98113    -5.37898    -1.71049     0.15137
  in kB     -22.92561   -45.33660   -25.84969   -10.71132    -3.40615     0.30143
  external pressure =      -31.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.37 kB
  Total+kin.   -22.926     -45.337     -25.850     -10.711      -3.406       0.301
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.151194     -0.867965     -1.517723
     -3.22917      2.43406      9.32778        -1.875622     -5.825131     -0.900152
      1.30435     -2.44263      4.67861        -0.172987     -0.174705     -0.014875
      0.37187     -2.35379      5.20558        -0.239098      0.397026      0.450034
      1.29827     -2.43113      3.60230         0.151756      0.195883     -0.291542
      2.15768     -2.84909      5.19020         0.389569      0.136910      0.358642
     -5.12978     -1.65336      9.76418         0.021572     -0.031914      0.039324
     -4.28329     -3.29170      7.86731        -0.076760     -0.032521     -0.010082
     -3.41999     -0.78117      7.91444         0.237433     -1.033883     -0.541880
     -1.79607      0.15428      9.82600         1.200727     -0.696899      0.408764
     -1.74916      1.38561      2.46678        -0.037861      0.013741     -0.032778
     -1.70967      1.12952      7.37283         0.071455      0.096934      0.070924
     -1.03999      1.90162      4.93680        -0.203100      0.070884      0.105501
     -0.85112      3.56971      6.97328        -0.262168     -0.043313      0.312351
     -0.83506     -1.35652      7.85285        -0.331989      0.290531     -0.017358
     -0.61020     -1.07006     11.90730        -0.016893      0.016668      0.086996
     -3.58018      1.17288      9.17691         0.464407      7.807601      1.274584
      0.69625     -3.47497      7.74305         0.014247     -0.021316     -0.232644
      0.75016      5.64972      6.69801         0.018069     -0.007601      0.001159
      0.78321      1.23474      3.10182        -0.428699      0.362190     -0.382431
      0.87286     -1.81622      9.84740        -0.095373     -0.032208     -0.032157
      0.87921      1.55685      6.75592        -0.342219      0.276888      0.224873
      1.46883     -4.91815      9.84039         0.112268      0.093346     -0.117079
      1.81578     -1.11327      7.49732        -0.199034     -0.239690      0.603413
      1.86417     -0.43121      4.90400        -0.015755     -0.111006     -0.899968
      1.88458     -5.80665      7.37163         0.171380      0.153138     -0.030727
      2.01866     -1.26277     12.17390        -0.146145      0.045382     -0.056217
      2.13396     -0.92664      2.36373         0.229286     -0.137270     -0.963600
      3.39190      1.19636      3.44257         0.681798      0.462885     -0.357892
      3.69668      0.91510      6.66566         0.276744      0.247761      0.124319
      4.52391      3.41849      6.99921         0.011243      0.079252      0.029824
     -4.68679     -1.74685      8.19835         0.399957      0.307066     -0.044590
     -1.93172     -0.21899      8.24223        -0.402186     -0.142888      0.130492
     -1.92472     -0.27409     11.38828         0.061300     -0.220745     -0.263455
     -0.74455      5.08303      6.42126         0.045464      0.503291     -0.162128
     -0.63884      2.01252      6.51893         0.572248     -0.328071     -0.376642
     -0.59933      2.04470      3.38672         0.399845     -0.117847     -0.052818
      0.65548     -1.91973      8.24279         0.499728      0.289935     -0.085763
      0.70662     -1.90958     11.45012         0.083028      0.002987      0.071071
      0.88540     -4.96879      8.33274        -0.471726     -0.486290      0.324502
      2.05982      0.32184      3.37030        -0.406122     -1.045338      2.698821
      4.92677      1.90799      6.49569        -0.238594     -0.253697      0.068908
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.74781370 eV

  ML energy  without entropy=     -316.74781370  ML energy(sigma->0) =     -316.74781370

      MLFF:  cpu time      0.0209: real time      0.0221
     LOOP+:  cpu time      0.0209: real time      0.0221
 Finite differences progress:
  Degree of freedom:   6/126
  Displacement:        1/  2
  Total:              11/252
  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

 
 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
 


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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.47640   -22.73389   -12.94392    -5.37334    -1.62471     0.15546
  in kB     -22.85329   -45.27065   -25.77559   -10.70008    -3.23533     0.30957
  external pressure =      -31.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.30 kB
  Total+kin.   -22.853     -45.271     -25.776     -10.700      -3.235       0.310
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.149678     -0.868724     -1.515670
     -3.22917      2.43406      9.30778        -1.882659     -5.808939     -0.749208
      1.30435     -2.44263      4.67861        -0.169289     -0.159655     -0.064335
      0.37187     -2.35379      5.20558        -0.250352      0.388226      0.449487
      1.29827     -2.43113      3.60230         0.157808      0.215807     -0.278644
      2.15768     -2.84909      5.19020         0.395223      0.121398      0.357567
     -5.12978     -1.65336      9.76418         0.021802     -0.032357      0.039327
     -4.28329     -3.29170      7.86731        -0.076559     -0.031660     -0.009349
     -3.41999     -0.78117      7.91444         0.239838     -1.030932     -0.542318
     -1.79607      0.15428      9.82600         1.199643     -0.695258      0.402669
     -1.74916      1.38561      2.46678        -0.037714      0.013810     -0.032137
     -1.70967      1.12952      7.37283         0.078943      0.095138      0.059529
     -1.03999      1.90162      4.93680        -0.203875      0.070544      0.108247
     -0.85112      3.56971      6.97328        -0.265133     -0.047776      0.315147
     -0.83506     -1.35652      7.85285        -0.335197      0.294493     -0.018565
     -0.61020     -1.07006     11.90730        -0.015719      0.015131      0.086711
     -3.58018      1.17288      9.17691         0.456875      7.789238      1.169868
      0.69625     -3.47497      7.74305         0.013367     -0.017766     -0.225239
      0.75016      5.64972      6.69801         0.016170     -0.009977     -0.000249
      0.78321      1.23474      3.10182        -0.429699      0.362110     -0.381629
      0.87286     -1.81622      9.84740        -0.095413     -0.031680     -0.031062
      0.87921      1.55685      6.75592        -0.345316      0.277198      0.225540
      1.46883     -4.91815      9.84039         0.112462      0.093183     -0.114126
      1.81578     -1.11327      7.49732        -0.200126     -0.239340      0.602365
      1.86417     -0.43121      4.90400        -0.017887     -0.117972     -0.893730
      1.88458     -5.80665      7.37163         0.172277      0.149901     -0.025318
      2.01866     -1.26277     12.17390        -0.145180      0.045762     -0.055938
      2.13396     -0.92664      2.36373         0.230287     -0.134751     -0.965999
      3.39190      1.19636      3.44257         0.679003      0.461586     -0.356778
      3.69668      0.91510      6.66566         0.276337      0.247683      0.124482
      4.52391      3.41849      6.99921         0.011357      0.079163      0.030602
     -4.68679     -1.74685      8.19835         0.396580      0.302805     -0.044889
     -1.93172     -0.21899      8.24223        -0.398436     -0.152821      0.136909
     -1.92472     -0.27409     11.38828         0.060677     -0.214584     -0.261406
     -0.74455      5.08303      6.42126         0.047051      0.506724     -0.161451
     -0.63884      2.01252      6.51893         0.581279     -0.324855     -0.384157
     -0.59933      2.04470      3.38672         0.401148     -0.118110     -0.055687
      0.65548     -1.91973      8.24279         0.502376      0.283419     -0.086602
      0.70662     -1.90958     11.45012         0.080434      0.003733      0.070282
      0.88540     -4.96879      8.33274        -0.470319     -0.483588      0.311754
      2.05982      0.32184      3.37030        -0.403847     -1.042685      2.697304
      4.92677      1.90799      6.49569        -0.238539     -0.253624      0.066697
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.76430947 eV

  ML energy  without entropy=     -316.76430947  ML energy(sigma->0) =     -316.76430947

      MLFF:  cpu time      0.0200: real time      0.0223
     LOOP+:  cpu time      0.0200: real time      0.0223
 Finite differences progress:
  Degree of freedom:   6/126
  Displacement:        2/  2
  Total:              12/252
  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

 
 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
 


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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.55229   -22.70059   -12.96628    -5.44875    -1.73314     0.38118
  in kB     -23.00441   -45.20433   -25.82012   -10.85026    -3.45124     0.75906
  external pressure =      -31.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.34 kB
  Total+kin.   -23.004     -45.204     -25.820     -10.850      -3.451       0.759
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.149292     -0.867579     -1.511447
     -3.22917      2.43406      9.31778        -1.862218     -5.834838     -0.826620
      1.31435     -2.44263      4.67861        -0.777786      0.018969     -0.024173
      0.37187     -2.35379      5.20558         0.041814      0.366572      0.311445
      1.29827     -2.43113      3.60230         0.196318      0.197338     -0.277177
      2.15768     -2.84909      5.19020         0.637711      0.017771      0.484274
     -5.12978     -1.65336      9.76418         0.021751     -0.032169      0.040225
     -4.28329     -3.29170      7.86731        -0.076688     -0.032107     -0.009533
     -3.41999     -0.78117      7.91444         0.238665     -1.033156     -0.542246
     -1.79607      0.15428      9.82600         1.201129     -0.697311      0.406702
     -1.74916      1.38561      2.46678        -0.037875      0.013743     -0.032579
     -1.70967      1.12952      7.37283         0.076360      0.095382      0.064074
     -1.03999      1.90162      4.93680        -0.202882      0.070774      0.107311
     -0.85112      3.56971      6.97328        -0.261553     -0.045613      0.310851
     -0.83506     -1.35652      7.85285        -0.334287      0.293481     -0.017090
     -0.61020     -1.07006     11.90730        -0.016906      0.016003      0.086993
     -3.58018      1.17288      9.17691         0.456095      7.798636      1.222336
      0.69625     -3.47497      7.74305         0.014275     -0.020985     -0.227310
      0.75016      5.64972      6.69801         0.016828     -0.008773      0.000300
      0.78321      1.23474      3.10182        -0.427046      0.358988     -0.379373
      0.87286     -1.81622      9.84740        -0.095277     -0.031757     -0.031538
      0.87921      1.55685      6.75592        -0.342476      0.275613      0.223503
      1.46883     -4.91815      9.84039         0.111949      0.092773     -0.115550
      1.81578     -1.11327      7.49732        -0.197673     -0.238518      0.601291
      1.86417     -0.43121      4.90400        -0.004198     -0.137580     -0.898510
      1.88458     -5.80665      7.37163         0.171699      0.151233     -0.027507
      2.01866     -1.26277     12.17390        -0.145766      0.045503     -0.056098
      2.13396     -0.92664      2.36373         0.228495     -0.131023     -0.965629
      3.39190      1.19636      3.44257         0.678160      0.460913     -0.356543
      3.69668      0.91510      6.66566         0.275376      0.247302      0.123924
      4.52391      3.41849      6.99921         0.011130      0.078825      0.030182
     -4.68679     -1.74685      8.19835         0.398616      0.305196     -0.045526
     -1.93172     -0.21899      8.24223        -0.399695     -0.149300      0.133233
     -1.92472     -0.27409     11.38828         0.061985     -0.216801     -0.262942
     -0.74455      5.08303      6.42126         0.046172      0.503937     -0.160585
     -0.63884      2.01252      6.51893         0.575040     -0.326631     -0.379909
     -0.59933      2.04470      3.38672         0.398763     -0.116986     -0.054625
      0.65548     -1.91973      8.24279         0.499603      0.285286     -0.088538
      0.70662     -1.90958     11.45012         0.081928      0.003362      0.070443
      0.88540     -4.96879      8.33274        -0.469413     -0.483222      0.317372
      2.05982      0.32184      3.37030        -0.401655     -1.040413      2.688458
      4.92677      1.90799      6.49569        -0.237177     -0.252836      0.068130
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75169069 eV

  ML energy  without entropy=     -316.75169069  ML energy(sigma->0) =     -316.75169069

      MLFF:  cpu time      0.0215: real time      0.0219
     LOOP+:  cpu time      0.0215: real time      0.0219
 Finite differences progress:
  Degree of freedom:   7/126
  Displacement:        1/  2
  Total:              13/252
  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

 
 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
 


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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.43368   -22.79885   -12.95331    -5.30598    -1.60480    -0.07580
  in kB     -22.76821   -45.40000   -25.79429   -10.56596    -3.19568    -0.15093
  external pressure =      -31.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.32 kB
  Total+kin.   -22.768     -45.400     -25.794     -10.566      -3.196      -0.151
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.151588     -0.869151     -1.522015
     -3.22917      2.43406      9.31778        -1.896618     -5.799824     -0.822920
      1.29435     -2.44263      4.67861         0.439049     -0.350131     -0.075030
      0.37187     -2.35379      5.20558        -0.541456      0.420269      0.597053
      1.29827     -2.43113      3.60230         0.113347      0.214518     -0.288949
      2.15768     -2.84909      5.19020         0.153539      0.235233      0.238772
     -5.12978     -1.65336      9.76418         0.021617     -0.032096      0.038426
     -4.28329     -3.29170      7.86731        -0.076633     -0.032064     -0.009896
     -3.41999     -0.78117      7.91444         0.238601     -1.031666     -0.541974
     -1.79607      0.15428      9.82600         1.199347     -0.694979      0.404761
     -1.74916      1.38561      2.46678        -0.037708      0.013810     -0.032344
     -1.70967      1.12952      7.37283         0.073934      0.096755      0.066460
     -1.03999      1.90162      4.93680        -0.204096      0.070658      0.106435
     -0.85112      3.56971      6.97328        -0.265731     -0.045489      0.316546
     -0.83506     -1.35652      7.85285        -0.332917      0.291552     -0.018833
     -0.61020     -1.07006     11.90730        -0.015710      0.015794      0.086708
     -3.58018      1.17288      9.17691         0.465287      7.799053      1.222165
      0.69625     -3.47497      7.74305         0.013311     -0.018099     -0.230464
      0.75016      5.64972      6.69801         0.017411     -0.008797      0.000588
      0.78321      1.23474      3.10182        -0.431357      0.365326     -0.384713
      0.87286     -1.81622      9.84740        -0.095515     -0.032120     -0.031648
      0.87921      1.55685      6.75592        -0.345062      0.278487      0.226913
      1.46883     -4.91815      9.84039         0.112782      0.093743     -0.115620
      1.81578     -1.11327      7.49732        -0.201505     -0.240506      0.604496
      1.86417     -0.43121      4.90400        -0.029128     -0.091215     -0.895079
      1.88458     -5.80665      7.37163         0.172022      0.151738     -0.028387
      2.01866     -1.26277     12.17390        -0.145544      0.045658     -0.056051
      2.13396     -0.92664      2.36373         0.231112     -0.140899     -0.964146
      3.39190      1.19636      3.44257         0.682665      0.463583     -0.358177
      3.69668      0.91510      6.66566         0.277743      0.248161      0.124910
      4.52391      3.41849      6.99921         0.011469      0.079585      0.030244
     -4.68679     -1.74685      8.19835         0.397891      0.304599     -0.043981
     -1.93172     -0.21899      8.24223        -0.400855     -0.146347      0.134105
     -1.92472     -0.27409     11.38828         0.060058     -0.218565     -0.261784
     -0.74455      5.08303      6.42126         0.046356      0.506049     -0.162915
     -0.63884      2.01252      6.51893         0.578471     -0.326338     -0.380838
     -0.59933      2.04470      3.38672         0.402252     -0.119003     -0.053851
      0.65548     -1.91973      8.24279         0.502554      0.288015     -0.083940
      0.70662     -1.90958     11.45012         0.081525      0.003361      0.070895
      0.88540     -4.96879      8.33274        -0.472648     -0.486596      0.318787
      2.05982      0.32184      3.37030        -0.408306     -1.047570      2.707834
      4.92677      1.90799      6.49569        -0.239968     -0.254496      0.067457
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75510264 eV

  ML energy  without entropy=     -316.75510264  ML energy(sigma->0) =     -316.75510264

      MLFF:  cpu time      0.0197: real time      0.0227
     LOOP+:  cpu time      0.0197: real time      0.0227
 Finite differences progress:
  Degree of freedom:   7/126
  Displacement:        2/  2
  Total:              14/252
  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

 
 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
 


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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.54848   -22.77689   -12.94859    -5.35353    -1.64287     0.08332
  in kB     -22.99682   -45.35627   -25.78489   -10.66064    -3.27150     0.16591
  external pressure =      -31.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.38 kB
  Total+kin.   -22.997     -45.356     -25.785     -10.661      -3.272       0.166
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.149269     -0.863286     -1.495794
     -3.22917      2.43406      9.31778        -1.909767     -5.850587     -0.832204
      1.30435     -2.43263      4.67861         0.011437     -0.175234      0.040731
      0.37187     -2.35379      5.20558        -0.271580      0.410190      0.458397
      1.29827     -2.43113      3.60230         0.146064      0.220428     -0.284263
      2.15768     -2.84909      5.19020         0.285443      0.197602      0.293481
     -5.12978     -1.65336      9.76418         0.021222     -0.031994      0.040573
     -4.28329     -3.29170      7.86731        -0.076020     -0.033511     -0.009511
     -3.41999     -0.78117      7.91444         0.238524     -1.036810     -0.544034
     -1.79607      0.15428      9.82600         1.205881     -0.702565      0.407627
     -1.74916      1.38561      2.46678        -0.037364      0.013308     -0.032405
     -1.70967      1.12952      7.37283         0.081097      0.092992      0.059613
     -1.03999      1.90162      4.93680        -0.202223      0.070094      0.106156
     -0.85112      3.56971      6.97328        -0.263594     -0.043891      0.313630
     -0.83506     -1.35652      7.85285        -0.333275      0.292533     -0.017829
     -0.61020     -1.07006     11.90730        -0.016221      0.015570      0.086880
     -3.58018      1.17288      9.17691         0.457229      7.801295      1.223176
      0.69625     -3.47497      7.74305         0.012768     -0.019347     -0.225735
      0.75016      5.64972      6.69801         0.016335     -0.008893      0.000590
      0.78321      1.23474      3.10182        -0.422722      0.356442     -0.376815
      0.87286     -1.81622      9.84740        -0.095095     -0.031684     -0.031975
      0.87921      1.55685      6.75592        -0.339490      0.272887      0.221068
      1.46883     -4.91815      9.84039         0.110943      0.092558     -0.115192
      1.81578     -1.11327      7.49732        -0.198142     -0.235819      0.596351
      1.86417     -0.43121      4.90400        -0.036961     -0.176720     -0.899280
      1.88458     -5.80665      7.37163         0.171215      0.150423     -0.024954
      2.01866     -1.26277     12.17390        -0.145820      0.045365     -0.056177
      2.13396     -0.92664      2.36373         0.231745     -0.127068     -0.959459
      3.39190      1.19636      3.44257         0.670750      0.455595     -0.351072
      3.69668      0.91510      6.66566         0.270816      0.244549      0.120199
      4.52391      3.41849      6.99921         0.010912      0.078321      0.030074
     -4.68679     -1.74685      8.19835         0.398780      0.306498     -0.044668
     -1.93172     -0.21899      8.24223        -0.398918     -0.149502      0.132897
     -1.92472     -0.27409     11.38828         0.061697     -0.215688     -0.263413
     -0.74455      5.08303      6.42126         0.048261      0.501417     -0.163906
     -0.63884      2.01252      6.51893         0.571391     -0.324544     -0.377524
     -0.59933      2.04470      3.38672         0.394711     -0.113739     -0.054313
      0.65548     -1.91973      8.24279         0.498781      0.283507     -0.086198
      0.70662     -1.90958     11.45012         0.081543      0.003992      0.070776
      0.88540     -4.96879      8.33274        -0.464003     -0.481209      0.314413
      2.05982      0.32184      3.37030        -0.401539     -1.032612      2.662302
      4.92677      1.90799      6.49569        -0.235541     -0.250859      0.067786
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75472861 eV

  ML energy  without entropy=     -316.75472861  ML energy(sigma->0) =     -316.75472861

      MLFF:  cpu time      0.0193: real time      0.0269
     LOOP+:  cpu time      0.0193: real time      0.0269
 Finite differences progress:
  Degree of freedom:   8/126
  Displacement:        1/  2
  Total:              15/252
  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

 
 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
 


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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.44296   -22.72791   -12.97757    -5.39739    -1.69274     0.22520
  in kB     -22.78669   -45.25874   -25.84261   -10.74798    -3.37080     0.44844
  external pressure =      -31.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.30 kB
  Total+kin.   -22.787     -45.259     -25.843     -10.748      -3.371       0.448
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.151577     -0.873279     -1.537250
     -3.22917      2.43406      9.31778        -1.847765     -5.782826     -0.817152
      1.30435     -2.45263      4.67861        -0.357563     -0.162723     -0.122398
      0.37187     -2.35379      5.20558        -0.215343      0.374514      0.439715
      1.29827     -2.43113      3.60230         0.163553      0.191623     -0.282912
      2.15768     -2.84909      5.19020         0.500042      0.062986      0.423164
     -5.12978     -1.65336      9.76418         0.022152     -0.032248      0.038083
     -4.28329     -3.29170      7.86731        -0.077287     -0.030676     -0.009918
     -3.41999     -0.78117      7.91444         0.238748     -1.027965     -0.540168
     -1.79607      0.15428      9.82600         1.194512     -0.689648      0.403807
     -1.74916      1.38561      2.46678        -0.038206      0.014242     -0.032510
     -1.70967      1.12952      7.37283         0.069128      0.099175      0.070990
     -1.03999      1.90162      4.93680        -0.204728      0.071327      0.107586
     -0.85112      3.56971      6.97328        -0.263676     -0.047204      0.313809
     -0.83506     -1.35652      7.85285        -0.333947      0.292520     -0.018070
     -0.61020     -1.07006     11.90730        -0.016395      0.016232      0.086821
     -3.58018      1.17288      9.17691         0.464135      7.796362      1.221303
      0.69625     -3.47497      7.74305         0.014802     -0.019801     -0.231969
      0.75016      5.64972      6.69801         0.017913     -0.008649      0.000284
      0.78321      1.23474      3.10182        -0.435566      0.367788     -0.387172
      0.87286     -1.81622      9.84740        -0.095695     -0.032190     -0.031226
      0.87921      1.55685      6.75592        -0.347996      0.281164      0.229304
      1.46883     -4.91815      9.84039         0.113763      0.093947     -0.115992
      1.81578     -1.11327      7.49732        -0.200984     -0.243141      0.609346
      1.86417     -0.43121      4.90400         0.003040     -0.052274     -0.894530
      1.88458     -5.80665      7.37163         0.172481      0.152537     -0.030939
      2.01866     -1.26277     12.17390        -0.145490      0.045800     -0.055968
      2.13396     -0.92664      2.36373         0.227855     -0.144849     -0.970070
      3.39190      1.19636      3.44257         0.689920      0.468777     -0.363538
      3.69668      0.91510      6.66566         0.282200      0.250863      0.128550
      4.52391      3.41849      6.99921         0.011680      0.080078      0.030353
     -4.68679     -1.74685      8.19835         0.397710      0.303276     -0.044833
     -1.93172     -0.21899      8.24223        -0.401679     -0.146156      0.134481
     -1.92472     -0.27409     11.38828         0.060370     -0.219768     -0.261285
     -0.74455      5.08303      6.42126         0.044289      0.508508     -0.159661
     -0.63884      2.01252      6.51893         0.582073     -0.328347     -0.383233
     -0.59933      2.04470      3.38672         0.406200     -0.122168     -0.054180
      0.65548     -1.91973      8.24279         0.503340      0.289776     -0.086247
      0.70662     -1.90958     11.45012         0.081910      0.002726      0.070566
      0.88540     -4.96879      8.33274        -0.477948     -0.488585      0.321811
      2.05982      0.32184      3.37030        -0.408433     -1.055304      2.733431
      4.92677      1.90799      6.49569        -0.241542     -0.256424      0.067818
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75808687 eV

  ML energy  without entropy=     -316.75808687  ML energy(sigma->0) =     -316.75808687

      MLFF:  cpu time      0.0209: real time      0.0213
     LOOP+:  cpu time      0.0209: real time      0.0213
 Finite differences progress:
  Degree of freedom:   8/126
  Displacement:        2/  2
  Total:              16/252
  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

 
 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
 


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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.26651   -22.74559   -13.21722    -5.44834    -1.67930     0.14418
  in kB     -22.43531   -45.29395   -26.31982   -10.84943    -3.34404     0.28711
  external pressure =      -31.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.35 kB
  Total+kin.   -22.435     -45.294     -26.320     -10.849      -3.344       0.287
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.151325     -0.868783     -1.518543
     -3.22917      2.43406      9.31778        -1.882383     -5.822883     -0.800260
      1.30435     -2.44263      4.68861        -0.145393     -0.085823     -0.666802
      0.37187     -2.35379      5.20558        -0.383802      0.399146      0.568068
      1.29827     -2.43113      3.60230         0.157728      0.205378      0.059055
      2.15768     -2.84909      5.19020         0.511334      0.065028      0.469335
     -5.12978     -1.65336      9.76418         0.021621     -0.032283      0.038642
     -4.28329     -3.29170      7.86731        -0.076692     -0.031610     -0.010253
     -3.41999     -0.78117      7.91444         0.239163     -1.033044     -0.542469
     -1.79607      0.15428      9.82600         1.201409     -0.696837      0.405601
     -1.74916      1.38561      2.46678        -0.038830      0.013846     -0.032752
     -1.70967      1.12952      7.37283         0.076322      0.096011      0.065308
     -1.03999      1.90162      4.93680        -0.203521      0.070554      0.106967
     -0.85112      3.56971      6.97328        -0.263759     -0.046216      0.313720
     -0.83506     -1.35652      7.85285        -0.332551      0.291763     -0.017706
     -0.61020     -1.07006     11.90730        -0.015943      0.016033      0.086620
     -3.58018      1.17288      9.17691         0.460459      7.799896      1.219008
      0.69625     -3.47497      7.74305         0.013101     -0.019389     -0.226812
      0.75016      5.64972      6.69801         0.018024     -0.008452      0.001026
      0.78321      1.23474      3.10182        -0.429326      0.361583     -0.380263
      0.87286     -1.81622      9.84740        -0.095317     -0.031687     -0.032780
      0.87921      1.55685      6.75592        -0.342431      0.276659      0.226075
      1.46883     -4.91815      9.84039         0.112121      0.093658     -0.116092
      1.81578     -1.11327      7.49732        -0.197765     -0.238104      0.605390
      1.86417     -0.43121      4.90400        -0.018887     -0.122781     -0.869957
      1.88458     -5.80665      7.37163         0.172871      0.151697     -0.027221
      2.01866     -1.26277     12.17390        -0.145919      0.045492     -0.056720
      2.13396     -0.92664      2.36373         0.227205     -0.142040     -0.959516
      3.39190      1.19636      3.44257         0.681044      0.462190     -0.355224
      3.69668      0.91510      6.66566         0.276321      0.247934      0.125205
      4.52391      3.41849      6.99921         0.011047      0.078863      0.029620
     -4.68679     -1.74685      8.19835         0.397857      0.304976     -0.043144
     -1.93172     -0.21899      8.24223        -0.401584     -0.146099      0.133090
     -1.92472     -0.27409     11.38828         0.059453     -0.218903     -0.262665
     -0.74455      5.08303      6.42126         0.046088      0.505242     -0.162334
     -0.63884      2.01252      6.51893         0.574899     -0.324667     -0.380342
     -0.59933      2.04470      3.38672         0.401986     -0.119029     -0.054275
      0.65548     -1.91973      8.24279         0.499864      0.286000     -0.086950
      0.70662     -1.90958     11.45012         0.081748      0.003370      0.072226
      0.88540     -4.96879      8.33274        -0.472979     -0.487411      0.317878
      2.05982      0.32184      3.37030        -0.406291     -1.046324      2.691944
      4.92677      1.90799      6.49569        -0.236970     -0.252953      0.068301
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75288799 eV

  ML energy  without entropy=     -316.75288799  ML energy(sigma->0) =     -316.75288799

      MLFF:  cpu time      0.0259: real time      0.0262
     LOOP+:  cpu time      0.0259: real time      0.0262
 Finite differences progress:
  Degree of freedom:   9/126
  Displacement:        1/  2
  Total:              17/252
  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

 
 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
 


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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.71854   -22.75537   -12.70086    -5.30516    -1.65545     0.16374
  in kB     -23.33547   -45.31342   -25.29159   -10.56431    -3.29654     0.32606
  external pressure =      -31.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.31 kB
  Total+kin.   -23.335     -45.313     -25.292     -10.564      -3.297       0.326
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.149528     -0.867824     -1.514932
     -3.22917      2.43406      9.31778        -1.876112     -5.811764     -0.849723
      1.30435     -2.44263      4.66861        -0.196210     -0.248955      0.609776
      0.37187     -2.35379      5.20558        -0.108350      0.386377      0.329732
      1.29827     -2.43113      3.60230         0.151890      0.207027     -0.647915
      2.15768     -2.84909      5.19020         0.275531      0.192382      0.244972
     -5.12978     -1.65336      9.76418         0.021737     -0.031980      0.040054
     -4.28329     -3.29170      7.86731        -0.076627     -0.032561     -0.009171
     -3.41999     -0.78117      7.91444         0.238108     -1.031786     -0.541746
     -1.79607      0.15428      9.82600         1.199065     -0.695471      0.405862
     -1.74916      1.38561      2.46678        -0.036755      0.013714     -0.032168
     -1.70967      1.12952      7.37283         0.073985      0.096115      0.065213
     -1.03999      1.90162      4.93680        -0.203454      0.070881      0.106777
     -0.85112      3.56971      6.97328        -0.263573     -0.044788      0.313768
     -0.83506     -1.35652      7.85285        -0.334632      0.293260     -0.018215
     -0.61020     -1.07006     11.90730        -0.016673      0.015763      0.087075
     -3.58018      1.17288      9.17691         0.460881      7.797753      1.225519
      0.69625     -3.47497      7.74305         0.014473     -0.019695     -0.230937
      0.75016      5.64972      6.69801         0.016184     -0.009122     -0.000126
      0.78321      1.23474      3.10182        -0.429068      0.362732     -0.383846
      0.87286     -1.81622      9.84740        -0.095472     -0.032191     -0.030463
      0.87921      1.55685      6.75592        -0.345105      0.277449      0.224361
      1.46883     -4.91815      9.84039         0.112604      0.092867     -0.115101
      1.81578     -1.11327      7.49732        -0.201369     -0.240897      0.600472
      1.86417     -0.43121      4.90400        -0.014727     -0.105999     -0.923904
      1.88458     -5.80665      7.37163         0.170838      0.151277     -0.028659
      2.01866     -1.26277     12.17390        -0.145395      0.045666     -0.055426
      2.13396     -0.92664      2.36373         0.232339     -0.130111     -0.969982
      3.39190      1.19636      3.44257         0.679779      0.462300     -0.359506
      3.69668      0.91510      6.66566         0.276791      0.247529      0.123631
      4.52391      3.41849      6.99921         0.011552      0.079551      0.030805
     -4.68679     -1.74685      8.19835         0.398650      0.304821     -0.046390
     -1.93172     -0.21899      8.24223        -0.399013     -0.149507      0.134261
     -1.92472     -0.27409     11.38828         0.062603     -0.216476     -0.262052
     -0.74455      5.08303      6.42126         0.046442      0.504715     -0.161202
     -0.63884      2.01252      6.51893         0.578570     -0.328268     -0.380396
     -0.59933      2.04470      3.38672         0.399023     -0.116963     -0.054201
      0.65548     -1.91973      8.24279         0.502243      0.287282     -0.085390
      0.70662     -1.90958     11.45012         0.081703      0.003353      0.069154
      0.88540     -4.96879      8.33274        -0.469071     -0.482457      0.318328
      2.05982      0.32184      3.37030        -0.403688     -1.041618      2.704395
      4.92677      1.90799      6.49569        -0.240167     -0.254379      0.067293
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75360679 eV

  ML energy  without entropy=     -316.75360679  ML energy(sigma->0) =     -316.75360679

      MLFF:  cpu time      0.0308: real time      0.0312
     LOOP+:  cpu time      0.0308: real time      0.0312
 Finite differences progress:
  Degree of freedom:   9/126
  Displacement:        2/  2
  Total:              18/252
  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

 
 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
 


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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.21540   -22.75960   -12.89466    -5.39420    -1.65210     0.00842
  in kB     -22.33355   -45.32185   -25.67750   -10.74163    -3.28987     0.01676
  external pressure =      -31.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.11 kB
  Total+kin.   -22.334     -45.322     -25.678     -10.742      -3.290       0.017
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.150643     -0.868005     -1.517894
     -3.22917      2.43406      9.31778        -1.884034     -5.809962     -0.819183
      1.30435     -2.44263      4.67861         0.125583     -0.196291     -0.181794
      0.38187     -2.35379      5.20558        -0.543243      0.415538      0.599052
      1.29827     -2.43113      3.60230         0.151060      0.204051     -0.285195
      2.15768     -2.84909      5.19020         0.402308      0.126470      0.345141
     -5.12978     -1.65336      9.76418         0.021635     -0.032274      0.039448
     -4.28329     -3.29170      7.86731        -0.076909     -0.032018     -0.009510
     -3.41999     -0.78117      7.91444         0.238483     -1.032814     -0.542260
     -1.79607      0.15428      9.82600         1.199723     -0.695245      0.405587
     -1.74916      1.38561      2.46678        -0.037757      0.013827     -0.032486
     -1.70967      1.12952      7.37283         0.074808      0.097074      0.066069
     -1.03999      1.90162      4.93680        -0.203537      0.070889      0.107010
     -0.85112      3.56971      6.97328        -0.263962     -0.045416      0.314046
     -0.83506     -1.35652      7.85285        -0.332106      0.292062     -0.018413
     -0.61020     -1.07006     11.90730        -0.016186      0.015803      0.086789
     -3.58018      1.17288      9.17691         0.461920      7.798038      1.221064
      0.69625     -3.47497      7.74305         0.013858     -0.017951     -0.230383
      0.75016      5.64972      6.69801         0.016720     -0.009172      0.000779
      0.78321      1.23474      3.10182        -0.429129      0.361306     -0.381957
      0.87286     -1.81622      9.84740        -0.095396     -0.031845     -0.031550
      0.87921      1.55685      6.75592        -0.344249      0.277480      0.225680
      1.46883     -4.91815      9.84039         0.112579      0.093276     -0.115456
      1.81578     -1.11327      7.49732        -0.200610     -0.240189      0.602173
      1.86417     -0.43121      4.90400        -0.016646     -0.110313     -0.896105
      1.88458     -5.80665      7.37163         0.171737      0.151595     -0.028054
      2.01866     -1.26277     12.17390        -0.145639      0.045515     -0.056029
      2.13396     -0.92664      2.36373         0.229405     -0.137052     -0.963383
      3.39190      1.19636      3.44257         0.680181      0.461382     -0.357391
      3.69668      0.91510      6.66566         0.276870      0.247909      0.124682
      4.52391      3.41849      6.99921         0.011260      0.079253      0.030143
     -4.68679     -1.74685      8.19835         0.398215      0.305000     -0.044855
     -1.93172     -0.21899      8.24223        -0.399773     -0.148373      0.133159
     -1.92472     -0.27409     11.38828         0.061044     -0.217636     -0.262279
     -0.74455      5.08303      6.42126         0.046618      0.505138     -0.163086
     -0.63884      2.01252      6.51893         0.577342     -0.327226     -0.380945
     -0.59933      2.04470      3.38672         0.400837     -0.118531     -0.054003
      0.65548     -1.91973      8.24279         0.500932      0.287138     -0.084837
      0.70662     -1.90958     11.45012         0.081884      0.003432      0.070699
      0.88540     -4.96879      8.33274        -0.471417     -0.485121      0.318389
      2.05982      0.32184      3.37030        -0.404833     -1.042745      2.699313
      4.92677      1.90799      6.49569        -0.238931     -0.253999      0.067826
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75250805 eV

  ML energy  without entropy=     -316.75250805  ML energy(sigma->0) =     -316.75250805

      MLFF:  cpu time      0.0314: real time      0.0317
     LOOP+:  cpu time      0.0314: real time      0.0317
 Finite differences progress:
  Degree of freedom:  10/126
  Displacement:        1/  2
  Total:              19/252
  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

 
 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
 


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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.76946   -22.74241   -13.02495    -5.35950    -1.68336     0.29355
  in kB     -23.43685   -45.28761   -25.93696   -10.67252    -3.35212     0.58455
  external pressure =      -31.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.55 kB
  Total+kin.   -23.437     -45.288     -25.937     -10.673      -3.352       0.585
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.150253     -0.868687     -1.515535
     -3.22917      2.43406      9.31778        -1.874227     -5.824577     -0.830437
      1.30435     -2.44263      4.67861        -0.457663     -0.140021      0.093734
      0.36187     -2.35379      5.20558         0.043044      0.371303      0.309331
      1.29827     -2.43113      3.60230         0.158544      0.207847     -0.284710
      2.15768     -2.84909      5.19020         0.382877      0.131734      0.370851
     -5.12978     -1.65336      9.76418         0.021730     -0.031995      0.039200
     -4.28329     -3.29170      7.86731        -0.076406     -0.032152     -0.009923
     -3.41999     -0.78117      7.91444         0.238778     -1.031970     -0.541936
     -1.79607      0.15428      9.82600         1.200724     -0.697020      0.405859
     -1.74916      1.38561      2.46678        -0.037824      0.013732     -0.032438
     -1.70967      1.12952      7.37283         0.075458      0.095074      0.064495
     -1.03999      1.90162      4.93680        -0.203449      0.070557      0.106733
     -0.85112      3.56971      6.97328        -0.263367     -0.045665      0.313487
     -0.83506     -1.35652      7.85285        -0.335091      0.292953     -0.017536
     -0.61020     -1.07006     11.90730        -0.016426      0.015994      0.086911
     -3.58018      1.17288      9.17691         0.459405      7.799621      1.223434
      0.69625     -3.47497      7.74305         0.013754     -0.021092     -0.227498
      0.75016      5.64972      6.69801         0.017518     -0.008399      0.000116
      0.78321      1.23474      3.10182        -0.429262      0.362998     -0.382128
      0.87286     -1.81622      9.84740        -0.095393     -0.032033     -0.031632
      0.87921      1.55685      6.75592        -0.343272      0.276624      0.224748
      1.46883     -4.91815      9.84039         0.112150      0.093244     -0.115725
      1.81578     -1.11327      7.49732        -0.198573     -0.238873      0.603526
      1.86417     -0.43121      4.90400        -0.016990     -0.118658     -0.897620
      1.88458     -5.80665      7.37163         0.171983      0.151375     -0.027846
      2.01866     -1.26277     12.17390        -0.145673      0.045643     -0.056119
      2.13396     -0.92664      2.36373         0.230196     -0.134913     -0.966277
      3.39190      1.19636      3.44257         0.680621      0.463095     -0.357298
      3.69668      0.91510      6.66566         0.276215      0.247541      0.124131
      4.52391      3.41849      6.99921         0.011341      0.079161      0.030285
     -4.68679     -1.74685      8.19835         0.398289      0.304792     -0.044649
     -1.93172     -0.21899      8.24223        -0.400791     -0.147278      0.134167
     -1.92472     -0.27409     11.38828         0.060995     -0.217760     -0.262444
     -0.74455      5.08303      6.42126         0.045901      0.504854     -0.160469
     -0.63884      2.01252      6.51893         0.576181     -0.325777     -0.379862
     -0.59933      2.04470      3.38672         0.400170     -0.117464     -0.054465
      0.65548     -1.91973      8.24279         0.501194      0.286176     -0.087561
      0.70662     -1.90958     11.45012         0.081569      0.003290      0.070642
      0.88540     -4.96879      8.33274        -0.470636     -0.484716      0.317815
      2.05982      0.32184      3.37030        -0.405136     -1.045227      2.696874
      4.92677      1.90799      6.49569        -0.238206     -0.253328      0.067768
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75743819 eV

  ML energy  without entropy=     -316.75743819  ML energy(sigma->0) =     -316.75743819

      MLFF:  cpu time      0.0258: real time      0.0262
     LOOP+:  cpu time      0.0258: real time      0.0262
 Finite differences progress:
  Degree of freedom:  10/126
  Displacement:        2/  2
  Total:              20/252
  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

 
 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
 


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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.51350   -22.77451   -12.96995    -5.34494    -1.68673     0.17360
  in kB     -22.92717   -45.35154   -25.82743   -10.64353    -3.35884     0.34569
  external pressure =      -31.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.37 kB
  Total+kin.   -22.927     -45.352     -25.827     -10.644      -3.359       0.346
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.149486     -0.866747     -1.518511
     -3.22917      2.43406      9.31778        -1.883354     -5.805387     -0.820602
      1.30435     -2.44263      4.67861        -0.199320     -0.149171     -0.032560
      0.37187     -2.34379      5.20558        -0.221457      0.352354      0.433033
      1.29827     -2.43113      3.60230         0.155626      0.197959     -0.285158
      2.15768     -2.84909      5.19020         0.388506      0.122212      0.361103
     -5.12978     -1.65336      9.76418         0.021406     -0.032891      0.039326
     -4.28329     -3.29170      7.86731        -0.076683     -0.032209     -0.009649
     -3.41999     -0.78117      7.91444         0.238837     -1.031759     -0.541805
     -1.79607      0.15428      9.82600         1.201766     -0.696417      0.406082
     -1.74916      1.38561      2.46678        -0.037809      0.013824     -0.032348
     -1.70967      1.12952      7.37283         0.075104      0.096632      0.065874
     -1.03999      1.90162      4.93680        -0.202853      0.070030      0.106738
     -0.85112      3.56971      6.97328        -0.263545     -0.045516      0.314142
     -0.83506     -1.35652      7.85285        -0.332955      0.292608     -0.018752
     -0.61020     -1.07006     11.90730        -0.016400      0.015792      0.086889
     -3.58018      1.17288      9.17691         0.461446      7.808172      1.221391
      0.69625     -3.47497      7.74305         0.013906     -0.019454     -0.226681
      0.75016      5.64972      6.69801         0.017399     -0.009017      0.000926
      0.78321      1.23474      3.10182        -0.430136      0.362426     -0.382486
      0.87286     -1.81622      9.84740        -0.095287     -0.031999     -0.031621
      0.87921      1.55685      6.75592        -0.344392      0.277112      0.225668
      1.46883     -4.91815      9.84039         0.112271      0.093394     -0.115412
      1.81578     -1.11327      7.49732        -0.199891     -0.239357      0.603772
      1.86417     -0.43121      4.90400        -0.009045     -0.102493     -0.899319
      1.88458     -5.80665      7.37163         0.172662      0.151159     -0.027330
      2.01866     -1.26277     12.17390        -0.145892      0.045275     -0.056312
      2.13396     -0.92664      2.36373         0.229773     -0.135912     -0.966240
      3.39190      1.19636      3.44257         0.680819      0.462669     -0.357340
      3.69668      0.91510      6.66566         0.277551      0.248166      0.125007
      4.52391      3.41849      6.99921         0.011509      0.079191      0.030145
     -4.68679     -1.74685      8.19835         0.398072      0.304715     -0.044829
     -1.93172     -0.21899      8.24223        -0.401204     -0.147100      0.134310
     -1.92472     -0.27409     11.38828         0.060789     -0.216951     -0.262867
     -0.74455      5.08303      6.42126         0.045642      0.505074     -0.161346
     -0.63884      2.01252      6.51893         0.576657     -0.326612     -0.379726
     -0.59933      2.04470      3.38672         0.400732     -0.117950     -0.054495
      0.65548     -1.91973      8.24279         0.501335      0.285970     -0.085211
      0.70662     -1.90958     11.45012         0.081760      0.003591      0.070714
      0.88540     -4.96879      8.33274        -0.471220     -0.484154      0.316772
      2.05982      0.32184      3.37030        -0.403629     -1.043382      2.700815
      4.92677      1.90799      6.49569        -0.239009     -0.253847      0.067893
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.76016395 eV

  ML energy  without entropy=     -316.76016395  ML energy(sigma->0) =     -316.76016395

      MLFF:  cpu time      0.0215: real time      0.0218
     LOOP+:  cpu time      0.0215: real time      0.0218
 Finite differences progress:
  Degree of freedom:  11/126
  Displacement:        1/  2
  Total:              21/252
  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

 
 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
 


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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.47773   -22.72468   -12.95380    -5.40680    -1.64899     0.13493
  in kB     -22.85593   -45.25231   -25.79528   -10.76671    -3.28368     0.26869
  external pressure =      -31.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.30 kB
  Total+kin.   -22.856     -45.252     -25.795     -10.767      -3.284       0.269
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.151387     -0.869950     -1.514973
     -3.22917      2.43406      9.31778        -1.874826     -5.830211     -0.829407
      1.30435     -2.44263      4.67861        -0.145643     -0.184837     -0.045321
      0.37187     -2.36379      5.20558        -0.265668      0.432817      0.465306
      1.29827     -2.43113      3.60230         0.153934      0.213987     -0.284931
      2.15768     -2.84909      5.19020         0.396257      0.136264      0.355150
     -5.12978     -1.65336      9.76418         0.021964     -0.031374      0.039316
     -4.28329     -3.29170      7.86731        -0.076637     -0.031960     -0.009780
     -3.41999     -0.78117      7.91444         0.238441     -1.033025     -0.542404
     -1.79607      0.15428      9.82600         1.198644     -0.695823      0.405352
     -1.74916      1.38561      2.46678        -0.037769      0.013730     -0.032570
     -1.70967      1.12952      7.37283         0.075148      0.095493      0.064696
     -1.03999      1.90162      4.93680        -0.204124      0.071406      0.107006
     -0.85112      3.56971      6.97328        -0.263754     -0.045576      0.313351
     -0.83506     -1.35652      7.85285        -0.334273      0.292445     -0.017138
     -0.61020     -1.07006     11.90730        -0.016214      0.016005      0.086810
     -3.58018      1.17288      9.17691         0.459897      7.789398      1.223116
      0.69625     -3.47497      7.74305         0.013700     -0.019653     -0.231178
      0.75016      5.64972      6.69801         0.016841     -0.008550     -0.000037
      0.78321      1.23474      3.10182        -0.428267      0.361910     -0.381616
      0.87286     -1.81622      9.84740        -0.095502     -0.031881     -0.031576
      0.87921      1.55685      6.75592        -0.343123      0.276985      0.224770
      1.46883     -4.91815      9.84039         0.112455      0.093127     -0.115770
      1.81578     -1.11327      7.49732        -0.199248     -0.239665      0.602011
      1.86417     -0.43121      4.90400        -0.024437     -0.126208     -0.894399
      1.88458     -5.80665      7.37163         0.171040      0.151818     -0.028586
      2.01866     -1.26277     12.17390        -0.145418      0.045887     -0.055832
      2.13396     -0.92664      2.36373         0.229811     -0.136082     -0.963422
      3.39190      1.19636      3.44257         0.679997      0.461841     -0.357372
      3.69668      0.91510      6.66566         0.275527      0.247282      0.123817
      4.52391      3.41849      6.99921         0.011094      0.079224      0.030285
     -4.68679     -1.74685      8.19835         0.398425      0.305071     -0.044671
     -1.93172     -0.21899      8.24223        -0.399373     -0.148582      0.133038
     -1.92472     -0.27409     11.38828         0.061267     -0.218479     -0.261833
     -0.74455      5.08303      6.42126         0.046884      0.504919     -0.162208
     -0.63884      2.01252      6.51893         0.576864     -0.326354     -0.381080
     -0.59933      2.04470      3.38672         0.400268     -0.118027     -0.053980
      0.65548     -1.91973      8.24279         0.500793      0.287352     -0.087189
      0.70662     -1.90958     11.45012         0.081693      0.003130      0.070633
      0.88540     -4.96879      8.33274        -0.470816     -0.485714      0.319463
      2.05982      0.32184      3.37030        -0.406336     -1.044665      2.695453
      4.92677      1.90799      6.49569        -0.238128     -0.253475      0.067699
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75231173 eV

  ML energy  without entropy=     -316.75231173  ML energy(sigma->0) =     -316.75231173

      MLFF:  cpu time      0.0211: real time      0.0214
     LOOP+:  cpu time      0.0211: real time      0.0214
 Finite differences progress:
  Degree of freedom:  11/126
  Displacement:        2/  2
  Total:              22/252
  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

 
 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
 


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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.62174   -22.73841   -13.01809    -5.36505    -1.67953     0.26011
  in kB     -23.14270   -45.27964   -25.92330   -10.68359    -3.34450     0.51796
  external pressure =      -31.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.45 kB
  Total+kin.   -23.143     -45.280     -25.923     -10.684      -3.345       0.518
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.149680     -0.866491     -1.516692
     -3.22917      2.43406      9.31778        -1.876927     -5.818857     -0.824625
      1.30435     -2.44263      4.67861        -0.312241     -0.158204      0.080131
      0.37187     -2.35379      5.21558        -0.101614      0.376603      0.328603
      1.29827     -2.43113      3.60230         0.135665      0.211458     -0.280912
      2.15768     -2.84909      5.19020         0.403670      0.126383      0.348547
     -5.12978     -1.65336      9.76418         0.021575     -0.032302      0.039400
     -4.28329     -3.29170      7.86731        -0.076422     -0.032233     -0.009791
     -3.41999     -0.78117      7.91444         0.239109     -1.032224     -0.541975
     -1.79607      0.15428      9.82600         1.200446     -0.696773      0.405964
     -1.74916      1.38561      2.46678        -0.037634      0.013584     -0.032328
     -1.70967      1.12952      7.37283         0.075517      0.095674      0.065036
     -1.03999      1.90162      4.93680        -0.203482      0.070839      0.106807
     -0.85112      3.56971      6.97328        -0.264201     -0.045182      0.314011
     -0.83506     -1.35652      7.85285        -0.332464      0.291649     -0.018759
     -0.61020     -1.07006     11.90730        -0.016298      0.015872      0.086943
     -3.58018      1.17288      9.17691         0.459978      7.801648      1.222555
      0.69625     -3.47497      7.74305         0.013844     -0.018873     -0.228979
      0.75016      5.64972      6.69801         0.017413     -0.008870      0.000274
      0.78321      1.23474      3.10182        -0.429044      0.363251     -0.382747
      0.87286     -1.81622      9.84740        -0.095488     -0.031707     -0.032555
      0.87921      1.55685      6.75592        -0.343889      0.277544      0.225214
      1.46883     -4.91815      9.84039         0.112439      0.093105     -0.115665
      1.81578     -1.11327      7.49732        -0.199955     -0.240382      0.604664
      1.86417     -0.43121      4.90400        -0.014755     -0.113733     -0.897716
      1.88458     -5.80665      7.37163         0.171536      0.151367     -0.027489
      2.01866     -1.26277     12.17390        -0.145801      0.045546     -0.056272
      2.13396     -0.92664      2.36373         0.229891     -0.136687     -0.965164
      3.39190      1.19636      3.44257         0.680714      0.462787     -0.357659
      3.69668      0.91510      6.66566         0.276654      0.247868      0.124522
      4.52391      3.41849      6.99921         0.011361      0.079343      0.030300
     -4.68679     -1.74685      8.19835         0.398289      0.304746     -0.044565
     -1.93172     -0.21899      8.24223        -0.400919     -0.147142      0.134443
     -1.92472     -0.27409     11.38828         0.060742     -0.217330     -0.262314
     -0.74455      5.08303      6.42126         0.046344      0.505082     -0.161296
     -0.63884      2.01252      6.51893         0.576637     -0.326293     -0.380018
     -0.59933      2.04470      3.38672         0.400320     -0.117838     -0.054175
      0.65548     -1.91973      8.24279         0.501296      0.286527     -0.082105
      0.70662     -1.90958     11.45012         0.081689      0.003305      0.070609
      0.88540     -4.96879      8.33274        -0.470757     -0.485536      0.319107
      2.05982      0.32184      3.37030        -0.404768     -1.043592      2.698909
      4.92677      1.90799      6.49569        -0.238789     -0.253930      0.067759
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.76033135 eV

  ML energy  without entropy=     -316.76033135  ML energy(sigma->0) =     -316.76033135

      MLFF:  cpu time      0.0200: real time      0.0238
     LOOP+:  cpu time      0.0200: real time      0.0238
 Finite differences progress:
  Degree of freedom:  12/126
  Displacement:        1/  2
  Total:              23/252
  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

 
 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
 


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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.36455   -22.76265   -12.90749    -5.38761    -1.65639     0.04808
  in kB     -22.63055   -45.32791   -25.70306   -10.72850    -3.29842     0.09575
  external pressure =      -31.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.22 kB
  Total+kin.   -22.631     -45.328     -25.703     -10.729      -3.298       0.096
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.151224     -0.870205     -1.516745
     -3.22917      2.43406      9.31778        -1.881409     -5.815831     -0.825172
      1.30435     -2.44263      4.67861        -0.026756     -0.176887     -0.158192
      0.37187     -2.35379      5.19558        -0.391240      0.408877      0.569965
      1.29827     -2.43113      3.60230         0.174241      0.200421     -0.289452
      2.15768     -2.84909      5.19020         0.380809      0.132083      0.367554
     -5.12978     -1.65336      9.76418         0.021794     -0.031966      0.039238
     -4.28329     -3.29170      7.86731        -0.076897     -0.031934     -0.009640
     -3.41999     -0.78117      7.91444         0.238167     -1.032570     -0.542228
     -1.79607      0.15428      9.82600         1.199994     -0.695483      0.405485
     -1.74916      1.38561      2.46678        -0.037942      0.013973     -0.032591
     -1.70967      1.12952      7.37283         0.074755      0.096463      0.065530
     -1.03999      1.90162      4.93680        -0.203499      0.070596      0.106931
     -0.85112      3.56971      6.97328        -0.263119     -0.045910      0.313506
     -0.83506     -1.35652      7.85285        -0.334744      0.293386     -0.017167
     -0.61020     -1.07006     11.90730        -0.016311      0.015922      0.086753
     -3.58018      1.17288      9.17691         0.461368      7.795967      1.221961
      0.69625     -3.47497      7.74305         0.013752     -0.020211     -0.228882
      0.75016      5.64972      6.69801         0.016831     -0.008704      0.000616
      0.78321      1.23474      3.10182        -0.429348      0.361058     -0.381330
      0.87286     -1.81622      9.84740        -0.095289     -0.032167     -0.030621
      0.87921      1.55685      6.75592        -0.343629      0.276543      0.225208
      1.46883     -4.91815      9.84039         0.112296      0.093417     -0.115508
      1.81578     -1.11327      7.49732        -0.199172     -0.238637      0.601108
      1.86417     -0.43121      4.90400        -0.018820     -0.115088     -0.895996
      1.88458     -5.80665      7.37163         0.172176      0.151616     -0.028409
      2.01866     -1.26277     12.17390        -0.145512      0.045613     -0.055878
      2.13396     -0.92664      2.36373         0.229675     -0.135309     -0.964460
      3.39190      1.19636      3.44257         0.680084      0.461697     -0.357025
      3.69668      0.91510      6.66566         0.276423      0.247576      0.124292
      4.52391      3.41849      6.99921         0.011241      0.079074      0.030125
     -4.68679     -1.74685      8.19835         0.398219      0.305046     -0.044937
     -1.93172     -0.21899      8.24223        -0.399681     -0.148488      0.132919
     -1.92472     -0.27409     11.38828         0.061297     -0.218070     -0.262399
     -0.74455      5.08303      6.42126         0.046156      0.504899     -0.162224
     -0.63884      2.01252      6.51893         0.576874     -0.326672     -0.380772
     -0.59933      2.04470      3.38672         0.400682     -0.118144     -0.054302
      0.65548     -1.91973      8.24279         0.500830      0.286823     -0.090210
      0.70662     -1.90958     11.45012         0.081761      0.003414      0.070746
      0.88540     -4.96879      8.33274        -0.471285     -0.484349      0.317130
      2.05982      0.32184      3.37030        -0.405199     -1.044436      2.697243
      4.92677      1.90799      6.49569        -0.238348     -0.253399      0.067834
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75133958 eV

  ML energy  without entropy=     -316.75133958  ML energy(sigma->0) =     -316.75133958

      MLFF:  cpu time      0.0212: real time      0.0215
     LOOP+:  cpu time      0.0212: real time      0.0215
 Finite differences progress:
  Degree of freedom:  12/126
  Displacement:        2/  2
  Total:              24/252
  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

 
 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
 


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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.49077   -22.74815   -12.95730    -5.37471    -1.66988     0.18419
  in kB     -22.88191   -45.29904   -25.80224   -10.70281    -3.32529     0.36678
  external pressure =      -31.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.33 kB
  Total+kin.   -22.882     -45.299     -25.802     -10.703      -3.325       0.367
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.150060     -0.868080     -1.517617
     -3.22917      2.43406      9.31778        -1.874726     -5.812947     -0.827834
      1.30435     -2.44263      4.67861        -0.129768     -0.176113     -0.038192
      0.37187     -2.35379      5.20558        -0.248423      0.393474      0.430554
      1.30827     -2.43113      3.60230         0.114753      0.203176     -0.284487
      2.15768     -2.84909      5.19020         0.387329      0.126559      0.377584
     -5.12978     -1.65336      9.76418         0.021272     -0.031901      0.039602
     -4.28329     -3.29170      7.86731        -0.076611     -0.032121     -0.009686
     -3.41999     -0.78117      7.91444         0.238458     -1.032438     -0.541741
     -1.79607      0.15428      9.82600         1.200145     -0.696403      0.405923
     -1.74916      1.38561      2.46678        -0.037723      0.013691     -0.032447
     -1.70967      1.12952      7.37283         0.075122      0.096886      0.065644
     -1.03999      1.90162      4.93680        -0.203472      0.070840      0.106533
     -0.85112      3.56971      6.97328        -0.264985     -0.043429      0.315735
     -0.83506     -1.35652      7.85285        -0.333673      0.292267     -0.017896
     -0.61020     -1.07006     11.90730        -0.016460      0.015857      0.086904
     -3.58018      1.17288      9.17691         0.460517      7.801352      1.222349
      0.69625     -3.47497      7.74305         0.013644     -0.019280     -0.229009
      0.75016      5.64972      6.69801         0.016463     -0.009120      0.001184
      0.78321      1.23474      3.10182        -0.428911      0.362247     -0.382584
      0.87286     -1.81622      9.84740        -0.095418     -0.031971     -0.031650
      0.87921      1.55685      6.75592        -0.344007      0.277385      0.225598
      1.46883     -4.91815      9.84039         0.112329      0.093226     -0.115632
      1.81578     -1.11327      7.49732        -0.200010     -0.239231      0.603375
      1.86417     -0.43121      4.90400        -0.015250     -0.110734     -0.895903
      1.88458     -5.80665      7.37163         0.171735      0.151031     -0.027679
      2.01866     -1.26277     12.17390        -0.145606      0.045489     -0.055779
      2.13396     -0.92664      2.36373         0.230260     -0.138321     -0.964774
      3.39190      1.19636      3.44257         0.680424      0.462132     -0.357862
      3.69668      0.91510      6.66566         0.276825      0.247928      0.124658
      4.52391      3.41849      6.99921         0.011195      0.079264      0.030174
     -4.68679     -1.74685      8.19835         0.398537      0.304692     -0.045087
     -1.93172     -0.21899      8.24223        -0.400296     -0.147727      0.133520
     -1.92472     -0.27409     11.38828         0.061391     -0.217125     -0.262728
     -0.74455      5.08303      6.42126         0.049758      0.505810     -0.166854
     -0.63884      2.01252      6.51893         0.577055     -0.328592     -0.381038
     -0.59933      2.04470      3.38672         0.400377     -0.118186     -0.053837
      0.65548     -1.91973      8.24279         0.501025      0.286589     -0.086598
      0.70662     -1.90958     11.45012         0.081858      0.003362      0.070537
      0.88540     -4.96879      8.33274        -0.470614     -0.484644      0.317887
      2.05982      0.32184      3.37030        -0.405825     -1.041252      2.701338
      4.92677      1.90799      6.49569        -0.238633     -0.253637      0.067812
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75778668 eV

  ML energy  without entropy=     -316.75778668  ML energy(sigma->0) =     -316.75778668

      MLFF:  cpu time      0.0212: real time      0.0215
     LOOP+:  cpu time      0.0212: real time      0.0215
 Finite differences progress:
  Degree of freedom:  13/126
  Displacement:        1/  2
  Total:              25/252
  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

 
 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
 


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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.49919   -22.75284   -12.96801    -5.37798    -1.66626     0.12284
  in kB     -22.89867   -45.30839   -25.82357   -10.70933    -3.31807     0.24461
  external pressure =      -31.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.34 kB
  Total+kin.   -22.899     -45.308     -25.824     -10.709      -3.318       0.245
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.150827     -0.868643     -1.515801
     -3.22917      2.43406      9.31778        -1.883621     -5.821700     -0.821782
      1.30435     -2.44263      4.67861        -0.212747     -0.158619     -0.044038
      0.37187     -2.35379      5.20558        -0.240926      0.391783      0.469121
      1.28827     -2.43113      3.60230         0.194885      0.208717     -0.283041
      2.15768     -2.84909      5.19020         0.397348      0.131717      0.338698
     -5.12978     -1.65336      9.76418         0.022093     -0.032368      0.039043
     -4.28329     -3.29170      7.86731        -0.076707     -0.032049     -0.009744
     -3.41999     -0.78117      7.91444         0.238814     -1.032367     -0.542468
     -1.79607      0.15428      9.82600         1.200311     -0.695873      0.405531
     -1.74916      1.38561      2.46678        -0.037854      0.013863     -0.032469
     -1.70967      1.12952      7.37283         0.075166      0.095255      0.064897
     -1.03999      1.90162      4.93680        -0.203506      0.070599      0.107210
     -0.85112      3.56971      6.97328        -0.262316     -0.047632      0.311802
     -0.83506     -1.35652      7.85285        -0.333535      0.292765     -0.018024
     -0.61020     -1.07006     11.90730        -0.016150      0.015939      0.086796
     -3.58018      1.17288      9.17691         0.460843      7.796301      1.222141
      0.69625     -3.47497      7.74305         0.013958     -0.019806     -0.228794
      0.75016      5.64972      6.69801         0.017762     -0.008458     -0.000285
      0.78321      1.23474      3.10182        -0.429478      0.362062     -0.381494
      0.87286     -1.81622      9.84740        -0.095372     -0.031908     -0.031548
      0.87921      1.55685      6.75592        -0.343530      0.276727      0.224815
      1.46883     -4.91815      9.84039         0.112402      0.093295     -0.115551
      1.81578     -1.11327      7.49732        -0.199132     -0.239789      0.602434
      1.86417     -0.43121      4.90400        -0.018371     -0.118084     -0.897761
      1.88458     -5.80665      7.37163         0.171980      0.151943     -0.028218
      2.01866     -1.26277     12.17390        -0.145708      0.045668     -0.056368
      2.13396     -0.92664      2.36373         0.229388     -0.133648     -0.964896
      3.39190      1.19636      3.44257         0.680365      0.462331     -0.356829
      3.69668      0.91510      6.66566         0.276257      0.247520      0.124145
      4.52391      3.41849      6.99921         0.011406      0.079152      0.030258
     -4.68679     -1.74685      8.19835         0.397964      0.305099     -0.044412
     -1.93172     -0.21899      8.24223        -0.400299     -0.147911      0.133849
     -1.92472     -0.27409     11.38828         0.060655     -0.218284     -0.261989
     -0.74455      5.08303      6.42126         0.042816      0.504230     -0.156802
     -0.63884      2.01252      6.51893         0.576458     -0.324419     -0.379754
     -0.59933      2.04470      3.38672         0.400621     -0.117775     -0.054647
      0.65548     -1.91973      8.24279         0.501104      0.286722     -0.085803
      0.70662     -1.90958     11.45012         0.081595      0.003360      0.070809
      0.88540     -4.96879      8.33274        -0.471427     -0.485217      0.318348
      2.05982      0.32184      3.37030        -0.404183     -1.046809      2.694841
      4.92677      1.90799      6.49569        -0.238500     -0.253685      0.067780
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75469064 eV

  ML energy  without entropy=     -316.75469064  ML energy(sigma->0) =     -316.75469064

      MLFF:  cpu time      0.0208: real time      0.0220
     LOOP+:  cpu time      0.0208: real time      0.0220
 Finite differences progress:
  Degree of freedom:  13/126
  Displacement:        2/  2
  Total:              26/252
  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

 
 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
 


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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.48053   -22.77319   -12.97151    -5.38214    -1.63543     0.14948
  in kB     -22.86150   -45.34891   -25.83055   -10.71760    -3.25668     0.29767
  external pressure =      -31.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.35 kB
  Total+kin.   -22.861     -45.349     -25.831     -10.718      -3.257       0.298
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.150447     -0.868723     -1.520127
     -3.22917      2.43406      9.31778        -1.876743     -5.801138     -0.834624
      1.30435     -2.44263      4.67861        -0.179825     -0.152904     -0.042005
      0.37187     -2.35379      5.20558        -0.246582      0.384591      0.455233
      1.29827     -2.42113      3.60230         0.152102      0.165418     -0.279585
      2.15768     -2.84909      5.19020         0.393232      0.121093      0.353293
     -5.12978     -1.65336      9.76418         0.020967     -0.032624      0.040852
     -4.28329     -3.29170      7.86731        -0.076744     -0.032467     -0.009545
     -3.41999     -0.78117      7.91444         0.238404     -1.033192     -0.542165
     -1.79607      0.15428      9.82600         1.202319     -0.697214      0.406850
     -1.74916      1.38561      2.46678        -0.037528      0.013965     -0.032404
     -1.70967      1.12952      7.37283         0.075861      0.096248      0.064712
     -1.03999      1.90162      4.93680        -0.203069      0.070612      0.106666
     -0.85112      3.56971      6.97328        -0.261319     -0.044599      0.312356
     -0.83506     -1.35652      7.85285        -0.333471      0.292501     -0.017923
     -0.61020     -1.07006     11.90730        -0.016568      0.015828      0.086921
     -3.58018      1.17288      9.17691         0.461320      7.810585      1.223331
      0.69625     -3.47497      7.74305         0.014071     -0.019433     -0.229133
      0.75016      5.64972      6.69801         0.015802     -0.009111      0.001440
      0.78321      1.23474      3.10182        -0.429073      0.360997     -0.382943
      0.87286     -1.81622      9.84740        -0.095319     -0.031989     -0.031526
      0.87921      1.55685      6.75592        -0.344324      0.277405      0.225899
      1.46883     -4.91815      9.84039         0.112265      0.093125     -0.115571
      1.81578     -1.11327      7.49732        -0.199491     -0.239664      0.603484
      1.86417     -0.43121      4.90400        -0.014667     -0.102144     -0.892618
      1.88458     -5.80665      7.37163         0.171861      0.151529     -0.027593
      2.01866     -1.26277     12.17390        -0.145870      0.045293     -0.056057
      2.13396     -0.92664      2.36373         0.226423     -0.138418     -0.964648
      3.39190      1.19636      3.44257         0.680307      0.461817     -0.358613
      3.69668      0.91510      6.66566         0.277519      0.248101      0.125138
      4.52391      3.41849      6.99921         0.011288      0.079028      0.030165
     -4.68679     -1.74685      8.19835         0.398416      0.304948     -0.045418
     -1.93172     -0.21899      8.24223        -0.400612     -0.146620      0.133867
     -1.92472     -0.27409     11.38828         0.061650     -0.216664     -0.263249
     -0.74455      5.08303      6.42126         0.050103      0.500544     -0.165361
     -0.63884      2.01252      6.51893         0.576206     -0.325845     -0.379370
     -0.59933      2.04470      3.38672         0.399717     -0.117711     -0.053973
      0.65548     -1.91973      8.24279         0.500934      0.286355     -0.087006
      0.70662     -1.90958     11.45012         0.081766      0.003473      0.070686
      0.88540     -4.96879      8.33274        -0.470265     -0.484351      0.317282
      2.05982      0.32184      3.37030        -0.402113     -1.035259      2.705348
      4.92677      1.90799      6.49569        -0.238503     -0.253388      0.067935
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75829559 eV

  ML energy  without entropy=     -316.75829559  ML energy(sigma->0) =     -316.75829559

      MLFF:  cpu time      0.0200: real time      0.0263
     LOOP+:  cpu time      0.0200: real time      0.0263
 Finite differences progress:
  Degree of freedom:  14/126
  Displacement:        1/  2
  Total:              27/252
  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

 
 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
 


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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.50853   -22.72583   -12.95439    -5.36983    -1.70066     0.15781
  in kB     -22.91727   -45.25460   -25.79644   -10.69309    -3.38657     0.31426
  external pressure =      -31.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.32 kB
  Total+kin.   -22.917     -45.255     -25.796     -10.693      -3.387       0.314
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.150445     -0.868006     -1.513376
     -3.22917      2.43406      9.31778        -1.881847     -5.834316     -0.814694
      1.30435     -2.44263      4.67861        -0.162641     -0.181702     -0.040363
      0.37187     -2.35379      5.20558        -0.242789      0.400620      0.444196
      1.29827     -2.44113      3.60230         0.157645      0.246778     -0.288102
      2.15768     -2.84909      5.19020         0.391574      0.137353      0.362936
     -5.12978     -1.65336      9.76418         0.022399     -0.031623      0.037840
     -4.28329     -3.29170      7.86731        -0.076568     -0.031706     -0.009885
     -3.41999     -0.78117      7.91444         0.238870     -1.031601     -0.542043
     -1.79607      0.15428      9.82600         1.198094     -0.695032      0.404603
     -1.74916      1.38561      2.46678        -0.038047      0.013589     -0.032513
     -1.70967      1.12952      7.37283         0.074422      0.095886      0.065814
     -1.03999      1.90162      4.93680        -0.203902      0.070825      0.107083
     -0.85112      3.56971      6.97328        -0.265999     -0.046516      0.315153
     -0.83506     -1.35652      7.85285        -0.333742      0.292537     -0.017991
     -0.61020     -1.07006     11.90730        -0.016047      0.015973      0.086779
     -3.58018      1.17288      9.17691         0.460027      7.787017      1.221151
      0.69625     -3.47497      7.74305         0.013526     -0.019670     -0.228653
      0.75016      5.64972      6.69801         0.018392     -0.008456     -0.000549
      0.78321      1.23474      3.10182        -0.429320      0.363315     -0.381158
      0.87286     -1.81622      9.84740        -0.095469     -0.031893     -0.031674
      0.87921      1.55685      6.75592        -0.343215      0.276706      0.224524
      1.46883     -4.91815      9.84039         0.112465      0.093396     -0.115615
      1.81578     -1.11327      7.49732        -0.199651     -0.239358      0.602340
      1.86417     -0.43121      4.90400        -0.018881     -0.126489     -0.900951
      1.88458     -5.80665      7.37163         0.171842      0.151439     -0.028316
      2.01866     -1.26277     12.17390        -0.145439      0.045870     -0.056086
      2.13396     -0.92664      2.36373         0.233106     -0.133568     -0.964987
      3.39190      1.19636      3.44257         0.680484      0.462627     -0.356106
      3.69668      0.91510      6.66566         0.275576      0.247355      0.123676
      4.52391      3.41849      6.99921         0.011313      0.079386      0.030265
     -4.68679     -1.74685      8.19835         0.398081      0.304827     -0.044099
     -1.93172     -0.21899      8.24223        -0.399970     -0.149050      0.133504
     -1.92472     -0.27409     11.38828         0.060416     -0.218769     -0.261450
     -0.74455      5.08303      6.42126         0.042460      0.509351     -0.158215
     -0.63884      2.01252      6.51893         0.577332     -0.327127     -0.381434
     -0.59933      2.04470      3.38672         0.401267     -0.118257     -0.054505
      0.65548     -1.91973      8.24279         0.501195      0.286968     -0.085404
      0.70662     -1.90958     11.45012         0.081685      0.003247      0.070658
      0.88540     -4.96879      8.33274        -0.471780     -0.485512      0.318976
      2.05982      0.32184      3.37030        -0.407785     -1.052482      2.691013
      4.92677      1.90799      6.49569        -0.238632     -0.253935      0.067659
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75417561 eV

  ML energy  without entropy=     -316.75417561  ML energy(sigma->0) =     -316.75417561

      MLFF:  cpu time      0.0199: real time      0.0225
     LOOP+:  cpu time      0.0199: real time      0.0225
 Finite differences progress:
  Degree of freedom:  14/126
  Displacement:        2/  2
  Total:              28/252
  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

 
 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
 


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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.50243   -22.76089   -12.57922    -5.37403    -1.66781     0.16796
  in kB     -22.90511   -45.32441   -25.04936   -10.70146    -3.32116     0.33446
  external pressure =      -31.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.09 kB
  Total+kin.   -22.905     -45.324     -25.049     -10.701      -3.321       0.334
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.149873     -0.867595     -1.516873
     -3.22917      2.43406      9.31778        -1.877553     -5.814557     -0.831263
      1.30435     -2.44263      4.67861        -0.165210     -0.168263      0.323040
      0.37187     -2.35379      5.20558        -0.244934      0.392450      0.454118
      1.29827     -2.43113      3.61230         0.154108      0.210495     -0.656547
      2.15768     -2.84909      5.19020         0.390772      0.129093      0.364085
     -5.12978     -1.65336      9.76418         0.022383     -0.032381      0.038102
     -4.28329     -3.29170      7.86731        -0.076616     -0.032126     -0.009595
     -3.41999     -0.78117      7.91444         0.238785     -1.033068     -0.542615
     -1.79607      0.15428      9.82600         1.199521     -0.694398      0.405353
     -1.74916      1.38561      2.46678        -0.037765      0.013753     -0.032379
     -1.70967      1.12952      7.37283         0.075140      0.094823      0.065243
     -1.03999      1.90162      4.93680        -0.203424      0.070258      0.107094
     -0.85112      3.56971      6.97328        -0.261265     -0.047894      0.313580
     -0.83506     -1.35652      7.85285        -0.333016      0.292451     -0.018579
     -0.61020     -1.07006     11.90730        -0.015852      0.015816      0.086783
     -3.58018      1.17288      9.17691         0.460155      7.795956      1.224467
      0.69625     -3.47497      7.74305         0.014059     -0.019395     -0.229360
      0.75016      5.64972      6.69801         0.018310     -0.008887     -0.000026
      0.78321      1.23474      3.10182        -0.429891      0.362669     -0.381456
      0.87286     -1.81622      9.84740        -0.095233     -0.032146     -0.032075
      0.87921      1.55685      6.75592        -0.344217      0.276546      0.224971
      1.46883     -4.91815      9.84039         0.112578      0.093503     -0.115605
      1.81578     -1.11327      7.49732        -0.200080     -0.239472      0.601936
      1.86417     -0.43121      4.90400        -0.018117     -0.115569     -0.895780
      1.88458     -5.80665      7.37163         0.171468      0.152561     -0.028609
      2.01866     -1.26277     12.17390        -0.145644      0.045655     -0.056381
      2.13396     -0.92664      2.36373         0.231084     -0.132966     -0.961577
      3.39190      1.19636      3.44257         0.680772      0.463035     -0.357271
      3.69668      0.91510      6.66566         0.276628      0.247518      0.124317
      4.52391      3.41849      6.99921         0.011256      0.079120      0.030184
     -4.68679     -1.74685      8.19835         0.397940      0.305208     -0.044295
     -1.93172     -0.21899      8.24223        -0.400346     -0.147948      0.133513
     -1.92472     -0.27409     11.38828         0.060589     -0.218331     -0.262041
     -0.74455      5.08303      6.42126         0.037875      0.504829     -0.155733
     -0.63884      2.01252      6.51893         0.576543     -0.324826     -0.380627
     -0.59933      2.04470      3.38672         0.400981     -0.118436     -0.054313
      0.65548     -1.91973      8.24279         0.500917      0.286417     -0.084722
      0.70662     -1.90958     11.45012         0.081698      0.003416      0.071056
      0.88540     -4.96879      8.33274        -0.471250     -0.485368      0.318630
      2.05982      0.32184      3.37030        -0.404762     -1.048173      2.693540
      4.92677      1.90799      6.49569        -0.238514     -0.253773      0.067710
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75174654 eV

  ML energy  without entropy=     -316.75174654  ML energy(sigma->0) =     -316.75174654

      MLFF:  cpu time      0.0201: real time      0.0226
     LOOP+:  cpu time      0.0201: real time      0.0226
 Finite differences progress:
  Degree of freedom:  15/126
  Displacement:        1/  2
  Total:              29/252
  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

 
 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
 


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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.48724   -22.74203   -13.33120    -5.37858    -1.66864     0.13968
  in kB     -22.87486   -45.28686   -26.54681   -10.71052    -3.32281     0.27814
  external pressure =      -31.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.57 kB
  Total+kin.   -22.875     -45.287     -26.547     -10.711      -3.323       0.278
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.151009     -0.869119     -1.516574
     -3.22917      2.43406      9.31778        -1.880717     -5.819809     -0.818369
      1.30435     -2.44263      4.67861        -0.176992     -0.166894     -0.383884
      0.37187     -2.35379      5.20558        -0.244455      0.392683      0.445586
      1.29827     -2.43113      3.59230         0.155546      0.201973      0.067435
      2.15768     -2.84909      5.19020         0.393879      0.129185      0.352319
     -5.12978     -1.65336      9.76418         0.020978     -0.031889      0.040564
     -4.28329     -3.29170      7.86731        -0.076700     -0.032045     -0.009840
     -3.41999     -0.78117      7.91444         0.238491     -1.031747     -0.541598
     -1.79607      0.15428      9.82600         1.200913     -0.697859      0.406107
     -1.74916      1.38561      2.46678        -0.037821      0.013812     -0.032539
     -1.70967      1.12952      7.37283         0.075120      0.097361      0.065324
     -1.03999      1.90162      4.93680        -0.203550      0.071180      0.106638
     -0.85112      3.56971      6.97328        -0.266223     -0.043025      0.314005
     -0.83506     -1.35652      7.85285        -0.334187      0.292574     -0.017339
     -0.61020     -1.07006     11.90730        -0.016758      0.015981      0.086917
     -3.58018      1.17288      9.17691         0.461176      7.801615      1.220002
      0.69625     -3.47497      7.74305         0.013546     -0.019698     -0.228478
      0.75016      5.64972      6.69801         0.015911     -0.008675      0.000925
      0.78321      1.23474      3.10182        -0.428480      0.361600     -0.382623
      0.87286     -1.81622      9.84740        -0.095555     -0.031736     -0.031126
      0.87921      1.55685      6.75592        -0.343307      0.277560      0.225440
      1.46883     -4.91815      9.84039         0.112154      0.093019     -0.115584
      1.81578     -1.11327      7.49732        -0.199067     -0.239553      0.603813
      1.86417     -0.43121      4.90400        -0.015531     -0.113329     -0.898052
      1.88458     -5.80665      7.37163         0.172242      0.150418     -0.027288
      2.01866     -1.26277     12.17390        -0.145668      0.045504     -0.055769
      2.13396     -0.92664      2.36373         0.228440     -0.139235     -0.968000
      3.39190      1.19636      3.44257         0.680005      0.461411     -0.357440
      3.69668      0.91510      6.66566         0.276468      0.247942      0.124496
      4.52391      3.41849      6.99921         0.011346      0.079296      0.030246
     -4.68679     -1.74685      8.19835         0.398560      0.304583     -0.045206
     -1.93172     -0.21899      8.24223        -0.400253     -0.147650      0.133852
     -1.92472     -0.27409     11.38828         0.061448     -0.217073     -0.262685
     -0.74455      5.08303      6.42126         0.054776      0.505152     -0.167836
     -0.63884      2.01252      6.51893         0.576960     -0.328168     -0.380152
     -0.59933      2.04470      3.38672         0.400021     -0.117553     -0.054155
      0.65548     -1.91973      8.24279         0.501205      0.286888     -0.087672
      0.70662     -1.90958     11.45012         0.081755      0.003306      0.070293
      0.88540     -4.96879      8.33274        -0.470796     -0.484499      0.317624
      2.05982      0.32184      3.37030        -0.405249     -1.039933      2.702738
      4.92677      1.90799      6.49569        -0.238620     -0.253553      0.067885
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75751144 eV

  ML energy  without entropy=     -316.75751144  ML energy(sigma->0) =     -316.75751144

      MLFF:  cpu time      0.0211: real time      0.0215
     LOOP+:  cpu time      0.0211: real time      0.0215
 Finite differences progress:
  Degree of freedom:  15/126
  Displacement:        2/  2
  Total:              30/252
  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

 
 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
 


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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.70665   -22.78542   -13.00825    -5.28987    -1.62357     0.03982
  in kB     -23.31178   -45.37326   -25.90370   -10.53387    -3.23306     0.07930
  external pressure =      -31.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.53 kB
  Total+kin.   -23.312     -45.373     -25.904     -10.534      -3.233       0.079
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.150370     -0.868340     -1.517126
     -3.22917      2.43406      9.31778        -1.881029     -5.819824     -0.827668
      1.30435     -2.44263      4.67861         0.067584     -0.272112      0.074897
      0.37187     -2.35379      5.20558        -0.235121      0.388830      0.461058
      1.29827     -2.43113      3.60230         0.149788      0.206779     -0.286435
      2.16768     -2.84909      5.19020         0.150636      0.226740      0.234541
     -5.12978     -1.65336      9.76418         0.021547     -0.032509      0.039337
     -4.28329     -3.29170      7.86731        -0.076599     -0.032286     -0.009674
     -3.41999     -0.78117      7.91444         0.238671     -1.031742     -0.541626
     -1.79607      0.15428      9.82600         1.201520     -0.696936      0.405964
     -1.74916      1.38561      2.46678        -0.037749      0.013913     -0.032413
     -1.70967      1.12952      7.37283         0.075468      0.095990      0.065135
     -1.03999      1.90162      4.93680        -0.203405      0.070789      0.106805
     -0.85112      3.56971      6.97328        -0.263191     -0.045723      0.314152
     -0.83506     -1.35652      7.85285        -0.333402      0.292474     -0.017408
     -0.61020     -1.07006     11.90730        -0.016263      0.015942      0.086782
     -3.58018      1.17288      9.17691         0.462559      7.805433      1.222877
      0.69625     -3.47497      7.74305         0.013379     -0.019982     -0.227008
      0.75016      5.64972      6.69801         0.017467     -0.008841      0.000700
      0.78321      1.23474      3.10182        -0.429581      0.363492     -0.382565
      0.87286     -1.81622      9.84740        -0.095238     -0.032015     -0.031599
      0.87921      1.55685      6.75592        -0.343844      0.277332      0.225562
      1.46883     -4.91815      9.84039         0.112295      0.093294     -0.115579
      1.81578     -1.11327      7.49732        -0.199506     -0.239085      0.603818
      1.86417     -0.43121      4.90400        -0.018885     -0.109865     -0.898412
      1.88458     -5.80665      7.37163         0.172464      0.151207     -0.027505
      2.01866     -1.26277     12.17390        -0.145841      0.045430     -0.056242
      2.13396     -0.92664      2.36373         0.230724     -0.135735     -0.966179
      3.39190      1.19636      3.44257         0.680855      0.462899     -0.357074
      3.69668      0.91510      6.66566         0.276660      0.247460      0.124457
      4.52391      3.41849      6.99921         0.011295      0.079332      0.030125
     -4.68679     -1.74685      8.19835         0.398301      0.304699     -0.044695
     -1.93172     -0.21899      8.24223        -0.401104     -0.147627      0.133937
     -1.92472     -0.27409     11.38828         0.060853     -0.217772     -0.262503
     -0.74455      5.08303      6.42126         0.045672      0.505181     -0.161971
     -0.63884      2.01252      6.51893         0.576145     -0.326246     -0.380295
     -0.59933      2.04470      3.38672         0.400407     -0.117730     -0.054400
      0.65548     -1.91973      8.24279         0.500524      0.286611     -0.086216
      0.70662     -1.90958     11.45012         0.081690      0.003434      0.070897
      0.88540     -4.96879      8.33274        -0.470983     -0.484623      0.317293
      2.05982      0.32184      3.37030        -0.405886     -1.044613      2.698407
      4.92677      1.90799      6.49569        -0.238504     -0.253657      0.067849
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75914820 eV

  ML energy  without entropy=     -316.75914820  ML energy(sigma->0) =     -316.75914820

      MLFF:  cpu time      0.0202: real time      0.0227
     LOOP+:  cpu time      0.0202: real time      0.0227
 Finite differences progress:
  Degree of freedom:  16/126
  Displacement:        1/  2
  Total:              31/252
  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

 
 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
 


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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.28101   -22.71385   -12.91236    -5.46513    -1.71511     0.27095
  in kB     -22.46419   -45.23073   -25.71276   -10.88287    -3.41534     0.53955
  external pressure =      -31.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.14 kB
  Total+kin.   -22.464     -45.231     -25.713     -10.883      -3.415       0.540
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.150504     -0.868387     -1.516278
     -3.22917      2.43406      9.31778        -1.877468     -5.814894     -0.822017
      1.30435     -2.44263      4.67861        -0.416564     -0.057457     -0.160955
      0.37187     -2.35379      5.20558        -0.254555      0.396586      0.438185
      1.29827     -2.43113      3.60230         0.159795      0.205123     -0.283341
      2.14768     -2.84909      5.19020         0.641166      0.026320      0.488322
     -5.12978     -1.65336      9.76418         0.021821     -0.031759      0.039307
     -4.28329     -3.29170      7.86731        -0.076718     -0.031884     -0.009756
     -3.41999     -0.78117      7.91444         0.238603     -1.033059     -0.542588
     -1.79607      0.15428      9.82600         1.198928     -0.695309      0.405484
     -1.74916      1.38561      2.46678        -0.037824      0.013639     -0.032502
     -1.70967      1.12952      7.37283         0.074803      0.096166      0.065434
     -1.03999      1.90162      4.93680        -0.203576      0.070648      0.106936
     -0.85112      3.56971      6.97328        -0.264140     -0.045361      0.313352
     -0.83506     -1.35652      7.85285        -0.333823      0.292569     -0.018496
     -0.61020     -1.07006     11.90730        -0.016345      0.015855      0.086919
     -3.58018      1.17288      9.17691         0.458771      7.792084      1.221595
      0.69625     -3.47497      7.74305         0.014220     -0.019076     -0.230881
      0.75016      5.64972      6.69801         0.016780     -0.008727      0.000186
      0.78321      1.23474      3.10182        -0.428811      0.360807     -0.381507
      0.87286     -1.81622      9.84740        -0.095554     -0.031862     -0.031590
      0.87921      1.55685      6.75592        -0.343678      0.276768      0.224845
      1.46883     -4.91815      9.84039         0.112435      0.093223     -0.115594
      1.81578     -1.11327      7.49732        -0.199671     -0.239976      0.601877
      1.86417     -0.43121      4.90400        -0.014726     -0.119062     -0.895231
      1.88458     -5.80665      7.37163         0.171241      0.151758     -0.028401
      2.01866     -1.26277     12.17390        -0.145473      0.045730     -0.055907
      2.13396     -0.92664      2.36373         0.228861     -0.136259     -0.963426
      3.39190      1.19636      3.44257         0.679937      0.461577     -0.357617
      3.69668      0.91510      6.66566         0.276422      0.247988      0.124348
      4.52391      3.41849      6.99921         0.011305      0.079080      0.030305
     -4.68679     -1.74685      8.19835         0.398200      0.305092     -0.044805
     -1.93172     -0.21899      8.24223        -0.399478     -0.147971      0.133439
     -1.92472     -0.27409     11.38828         0.061186     -0.217588     -0.262224
     -0.74455      5.08303      6.42126         0.046856      0.504806     -0.161582
     -0.63884      2.01252      6.51893         0.577355     -0.326688     -0.380451
     -0.59933      2.04470      3.38672         0.400587     -0.118242     -0.054080
      0.65548     -1.91973      8.24279         0.501600      0.286700     -0.086139
      0.70662     -1.90958     11.45012         0.081760      0.003288      0.070447
      0.88540     -4.96879      8.33274        -0.471045     -0.485220      0.318921
      2.05982      0.32184      3.37030        -0.404055     -1.043362      2.697722
      4.92677      1.90799      6.49569        -0.238625     -0.253664      0.067744
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75127685 eV

  ML energy  without entropy=     -316.75127685  ML energy(sigma->0) =     -316.75127685

      MLFF:  cpu time      0.0214: real time      0.0217
     LOOP+:  cpu time      0.0214: real time      0.0217
 Finite differences progress:
  Degree of freedom:  16/126
  Displacement:        2/  2
  Total:              32/252
  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

 
 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
 


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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.41260   -22.73584   -12.93808    -5.44214    -1.70604     0.20535
  in kB     -22.72623   -45.27453   -25.76397   -10.83709    -3.39728     0.40891
  external pressure =      -31.25 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.25 kB
  Total+kin.   -22.726     -45.275     -25.764     -10.837      -3.397       0.409
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.150842     -0.866476     -1.519270
     -3.22917      2.43406      9.31778        -1.866811     -5.808078     -0.817177
      1.30435     -2.44263      4.67861        -0.280234     -0.101062     -0.103528
      0.37187     -2.35379      5.20558        -0.247344      0.385631      0.446886
      1.29827     -2.43113      3.60230         0.152221      0.197867     -0.285132
      2.15768     -2.83909      5.19020         0.493080      0.045655      0.418512
     -5.12978     -1.65336      9.76418         0.021393     -0.033053      0.039395
     -4.28329     -3.29170      7.86731        -0.076760     -0.032182     -0.009723
     -3.41999     -0.78117      7.91444         0.238641     -1.033142     -0.542366
     -1.79607      0.15428      9.82600         1.202332     -0.697310      0.406591
     -1.74916      1.38561      2.46678        -0.037830      0.013751     -0.032483
     -1.70967      1.12952      7.37283         0.075716      0.096404      0.064599
     -1.03999      1.90162      4.93680        -0.203118      0.070443      0.106843
     -0.85112      3.56971      6.97328        -0.263137     -0.045397      0.313118
     -0.83506     -1.35652      7.85285        -0.333294      0.292874     -0.018326
     -0.61020     -1.07006     11.90730        -0.016304      0.015811      0.086906
     -3.58018      1.17288      9.17691         0.460268      7.809258      1.221424
      0.69625     -3.47497      7.74305         0.013929     -0.019063     -0.228306
      0.75016      5.64972      6.69801         0.017243     -0.009138      0.001032
      0.78321      1.23474      3.10182        -0.429856      0.362095     -0.382360
      0.87286     -1.81622      9.84740        -0.095462     -0.031943     -0.031593
      0.87921      1.55685      6.75592        -0.344281      0.277110      0.225795
      1.46883     -4.91815      9.84039         0.112475      0.093271     -0.115461
      1.81578     -1.11327      7.49732        -0.199409     -0.239893      0.602787
      1.86417     -0.43121      4.90400        -0.018772     -0.100747     -0.898741
      1.88458     -5.80665      7.37163         0.172271      0.151227     -0.027293
      2.01866     -1.26277     12.17390        -0.145865      0.045232     -0.056233
      2.13396     -0.92664      2.36373         0.229630     -0.136703     -0.965027
      3.39190      1.19636      3.44257         0.681092      0.462648     -0.358053
      3.69668      0.91510      6.66566         0.277445      0.247424      0.125008
      4.52391      3.41849      6.99921         0.011404      0.079172      0.030246
     -4.68679     -1.74685      8.19835         0.398172      0.304810     -0.044872
     -1.93172     -0.21899      8.24223        -0.400332     -0.146917      0.134332
     -1.92472     -0.27409     11.38828         0.060705     -0.217154     -0.262835
     -0.74455      5.08303      6.42126         0.046024      0.504863     -0.162133
     -0.63884      2.01252      6.51893         0.577141     -0.326910     -0.379959
     -0.59933      2.04470      3.38672         0.401119     -0.118445     -0.053823
      0.65548     -1.91973      8.24279         0.500965      0.286144     -0.086176
      0.70662     -1.90958     11.45012         0.081759      0.003635      0.070598
      0.88540     -4.96879      8.33274        -0.471277     -0.484676      0.317714
      2.05982      0.32184      3.37030        -0.404850     -1.043045      2.701378
      4.92677      1.90799      6.49569        -0.239243     -0.253988      0.067704
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75731134 eV

  ML energy  without entropy=     -316.75731134  ML energy(sigma->0) =     -316.75731134

      MLFF:  cpu time      0.0211: real time      0.0218
     LOOP+:  cpu time      0.0211: real time      0.0218
 Finite differences progress:
  Degree of freedom:  17/126
  Displacement:        1/  2
  Total:              33/252
  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

 
 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
 


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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.57544   -22.76680   -12.98485    -5.30824    -1.62887     0.10255
  in kB     -23.05050   -45.33618   -25.85710   -10.57045    -3.24361     0.20422
  external pressure =      -31.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.41 kB
  Total+kin.   -23.050     -45.336     -25.857     -10.570      -3.244       0.204
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.150041     -0.870236     -1.514264
     -3.22917      2.43406      9.31778        -1.891966     -5.827055     -0.832690
      1.30435     -2.44263      4.67861        -0.062849     -0.235668      0.023811
      0.37187     -2.35379      5.20558        -0.242078      0.399683      0.452586
      1.29827     -2.43113      3.60230         0.157380      0.214126     -0.285031
      2.15768     -2.85909      5.19020         0.292728      0.214795      0.298298
     -5.12978     -1.65336      9.76418         0.021977     -0.031212      0.039248
     -4.28329     -3.29170      7.86731        -0.076557     -0.031990     -0.009708
     -3.41999     -0.78117      7.91444         0.238634     -1.031650     -0.541846
     -1.79607      0.15428      9.82600         1.198138     -0.694954      0.404873
     -1.74916      1.38561      2.46678        -0.037748      0.013800     -0.032435
     -1.70967      1.12952      7.37283         0.074562      0.095727      0.065948
     -1.03999      1.90162      4.93680        -0.203852      0.070985      0.106896
     -0.85112      3.56971      6.97328        -0.264188     -0.045691      0.314421
     -0.83506     -1.35652      7.85285        -0.333920      0.292160     -0.017588
     -0.61020     -1.07006     11.90730        -0.016314      0.015986      0.086795
     -3.58018      1.17288      9.17691         0.461126      7.788400      1.223112
      0.69625     -3.47497      7.74305         0.013673     -0.020037     -0.229520
      0.75016      5.64972      6.69801         0.017007     -0.008422     -0.000150
      0.78321      1.23474      3.10182        -0.428555      0.362244     -0.381744
      0.87286     -1.81622      9.84740        -0.095328     -0.031938     -0.031606
      0.87921      1.55685      6.75592        -0.343235      0.276984      0.224645
      1.46883     -4.91815      9.84039         0.112247      0.093245     -0.115716
      1.81578     -1.11327      7.49732        -0.199744     -0.239131      0.602979
      1.86417     -0.43121      4.90400        -0.014905     -0.128016     -0.894997
      1.88458     -5.80665      7.37163         0.171445      0.151759     -0.028629
      2.01866     -1.26277     12.17390        -0.145445      0.045930     -0.055912
      2.13396     -0.92664      2.36373         0.229962     -0.135294     -0.964648
      3.39190      1.19636      3.44257         0.679734      0.461882     -0.356670
      3.69668      0.91510      6.66566         0.275640      0.248038      0.123830
      4.52391      3.41849      6.99921         0.011198      0.079241      0.030182
     -4.68679     -1.74685      8.19835         0.398324      0.304974     -0.044626
     -1.93172     -0.21899      8.24223        -0.400254     -0.148711      0.133028
     -1.92472     -0.27409     11.38828         0.061342     -0.218253     -0.261880
     -0.74455      5.08303      6.42126         0.046509      0.505126     -0.161422
     -0.63884      2.01252      6.51893         0.576379     -0.326040     -0.380830
     -0.59933      2.04470      3.38672         0.399883     -0.117529     -0.054650
      0.65548     -1.91973      8.24279         0.501172      0.287175     -0.086200
      0.70662     -1.90958     11.45012         0.081694      0.003088      0.070746
      0.88540     -4.96879      8.33274        -0.470761     -0.485176      0.318529
      2.05982      0.32184      3.37030        -0.405124     -1.045012      2.694942
      4.92677      1.90799      6.49569        -0.237891     -0.253332      0.067893
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75472078 eV

  ML energy  without entropy=     -316.75472078  ML energy(sigma->0) =     -316.75472078

      MLFF:  cpu time      0.0203: real time      0.0231
     LOOP+:  cpu time      0.0203: real time      0.0231
 Finite differences progress:
  Degree of freedom:  17/126
  Displacement:        2/  2
  Total:              34/252
  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

 
 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
 


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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.59039   -22.77379   -13.02133    -5.32964    -1.62843     0.06582
  in kB     -23.08028   -45.35011   -25.92975   -10.61307    -3.24274     0.13107
  external pressure =      -31.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.45 kB
  Total+kin.   -23.080     -45.350     -25.930     -10.613      -3.243       0.131
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.150875     -0.866634     -1.516957
     -3.22917      2.43406      9.31778        -1.883501     -5.817783     -0.824324
      1.30435     -2.44263      4.67861        -0.049756     -0.231678      0.073318
      0.37187     -2.35379      5.20558        -0.257438      0.395571      0.440162
      1.29827     -2.43113      3.60230         0.174117      0.201198     -0.279306
      2.15768     -2.84909      5.20020         0.266814      0.188650      0.247964
     -5.12978     -1.65336      9.76418         0.021532     -0.032540      0.039465
     -4.28329     -3.29170      7.86731        -0.076714     -0.032205     -0.009689
     -3.41999     -0.78117      7.91444         0.238630     -1.032551     -0.542104
     -1.79607      0.15428      9.82600         1.201001     -0.696845      0.406304
     -1.74916      1.38561      2.46678        -0.037764      0.013841     -0.032533
     -1.70967      1.12952      7.37283         0.075775      0.095875      0.064446
     -1.03999      1.90162      4.93680        -0.203396      0.070847      0.106725
     -0.85112      3.56971      6.97328        -0.263623     -0.045773      0.313107
     -0.83506     -1.35652      7.85285        -0.333356      0.292731     -0.018167
     -0.61020     -1.07006     11.90730        -0.016467      0.015982      0.086964
     -3.58018      1.17288      9.17691         0.461943      7.802520      1.222793
      0.69625     -3.47497      7.74305         0.014896     -0.018802     -0.230370
      0.75016      5.64972      6.69801         0.017274     -0.008785      0.000136
      0.78321      1.23474      3.10182        -0.429190      0.362699     -0.382663
      0.87286     -1.81622      9.84740        -0.095494     -0.031829     -0.031639
      0.87921      1.55685      6.75592        -0.343708      0.277154      0.225074
      1.46883     -4.91815      9.84039         0.112285      0.093206     -0.115888
      1.81578     -1.11327      7.49732        -0.199668     -0.241163      0.602927
      1.86417     -0.43121      4.90400        -0.017556     -0.112274     -0.897388
      1.88458     -5.80665      7.37163         0.171902      0.151732     -0.027714
      2.01866     -1.26277     12.17390        -0.145785      0.045533     -0.056024
      2.13396     -0.92664      2.36373         0.229423     -0.135775     -0.965689
      3.39190      1.19636      3.44257         0.680816      0.462534     -0.357757
      3.69668      0.91510      6.66566         0.276814      0.247555      0.124382
      4.52391      3.41849      6.99921         0.011355      0.079241      0.030397
     -4.68679     -1.74685      8.19835         0.398321      0.304858     -0.044894
     -1.93172     -0.21899      8.24223        -0.399948     -0.147646      0.133830
     -1.92472     -0.27409     11.38828         0.061055     -0.217748     -0.262247
     -0.74455      5.08303      6.42126         0.046574      0.504569     -0.161085
     -0.63884      2.01252      6.51893         0.576304     -0.325505     -0.379296
     -0.59933      2.04470      3.38672         0.400381     -0.117868     -0.054120
      0.65548     -1.91973      8.24279         0.500163      0.287262     -0.084045
      0.70662     -1.90958     11.45012         0.081801      0.003316      0.070276
      0.88540     -4.96879      8.33274        -0.471266     -0.485451      0.318931
      2.05982      0.32184      3.37030        -0.404923     -1.044298      2.698864
      4.92677      1.90799      6.49569        -0.238747     -0.253725      0.067833
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75947040 eV

  ML energy  without entropy=     -316.75947040  ML energy(sigma->0) =     -316.75947040

      MLFF:  cpu time      0.0201: real time      0.0225
     LOOP+:  cpu time      0.0201: real time      0.0225
 Finite differences progress:
  Degree of freedom:  18/126
  Displacement:        1/  2
  Total:              35/252
  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

 
 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
 


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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.39675   -22.72685   -12.90421    -5.42387    -1.70716     0.24064
  in kB     -22.69468   -45.25663   -25.69653   -10.80070    -3.39952     0.47920
  external pressure =      -31.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.22 kB
  Total+kin.   -22.695     -45.257     -25.697     -10.801      -3.400       0.479
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.150000     -0.870042     -1.516468
     -3.22917      2.43406      9.31778        -1.874863     -5.816800     -0.825401
      1.30435     -2.44263      4.67861        -0.295166     -0.101992     -0.151036
      0.37187     -2.35379      5.20558        -0.231745      0.389619      0.459169
      1.29827     -2.43113      3.60230         0.135223      0.210844     -0.291079
      2.15768     -2.84909      5.18020         0.520526      0.068426      0.466938
     -5.12978     -1.65336      9.76418         0.021836     -0.031726      0.039169
     -4.28329     -3.29170      7.86731        -0.076604     -0.031968     -0.009745
     -3.41999     -0.78117      7.91444         0.238646     -1.032245     -0.542109
     -1.79607      0.15428      9.82600         1.199455     -0.695420      0.405147
     -1.74916      1.38561      2.46678        -0.037810      0.013710     -0.032384
     -1.70967      1.12952      7.37283         0.074506      0.096235      0.066087
     -1.03999      1.90162      4.93680        -0.203587      0.070583      0.107014
     -0.85112      3.56971      6.97328        -0.263715     -0.045298      0.314452
     -0.83506     -1.35652      7.85285        -0.333847      0.292297     -0.017763
     -0.61020     -1.07006     11.90730        -0.016143      0.015818      0.086740
     -3.58018      1.17288      9.17691         0.459405      7.795075      1.221724
      0.69625     -3.47497      7.74305         0.012711     -0.020270     -0.227449
      0.75016      5.64972      6.69801         0.016981     -0.008779      0.000749
      0.78321      1.23474      3.10182        -0.429206      0.361617     -0.381412
      0.87286     -1.81622      9.84740        -0.095294     -0.032049     -0.031560
      0.87921      1.55685      6.75592        -0.343817      0.276937      0.225351
      1.46883     -4.91815      9.84039         0.112446      0.093318     -0.115289
      1.81578     -1.11327      7.49732        -0.199509     -0.237869      0.602882
      1.86417     -0.43121      4.90400        -0.016048     -0.116594     -0.896310
      1.88458     -5.80665      7.37163         0.171811      0.151262     -0.028194
      2.01866     -1.26277     12.17390        -0.145529      0.045625     -0.056126
      2.13396     -0.92664      2.36373         0.230172     -0.136236     -0.963929
      3.39190      1.19636      3.44257         0.679980      0.461953     -0.356934
      3.69668      0.91510      6.66566         0.276263      0.247887      0.124431
      4.52391      3.41849      6.99921         0.011247      0.079173      0.030034
     -4.68679     -1.74685      8.19835         0.398177      0.304931     -0.044594
     -1.93172     -0.21899      8.24223        -0.400638     -0.147970      0.133541
     -1.92472     -0.27409     11.38828         0.060973     -0.217659     -0.262470
     -0.74455      5.08303      6.42126         0.045946      0.505427     -0.162455
     -0.63884      2.01252      6.51893         0.577209     -0.327441     -0.381479
     -0.59933      2.04470      3.38672         0.400613     -0.118101     -0.054358
      0.65548     -1.91973      8.24279         0.501954      0.286047     -0.088308
      0.70662     -1.90958     11.45012         0.081651      0.003404      0.071072
      0.88540     -4.96879      8.33274        -0.470783     -0.484417      0.317323
      2.05982      0.32184      3.37030        -0.405042     -1.043713      2.697269
      4.92677      1.90799      6.49569        -0.238387     -0.253599      0.067758
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75231250 eV

  ML energy  without entropy=     -316.75231250  ML energy(sigma->0) =     -316.75231250

      MLFF:  cpu time      0.0196: real time      0.0288
     LOOP+:  cpu time      0.0196: real time      0.0288
 Finite differences progress:
  Degree of freedom:  18/126
  Displacement:        2/  2
  Total:              36/252
  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

 
 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
 


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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.44234   -22.74885   -12.76436    -5.37222    -1.66406     0.15363
  in kB     -22.78547   -45.30043   -25.41804   -10.69786    -3.31370     0.30592
  external pressure =      -31.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.17 kB
  Total+kin.   -22.785     -45.300     -25.418     -10.698      -3.314       0.306
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.150970     -0.867835     -1.516625
     -3.22917      2.43406      9.31778        -1.878275     -5.817220     -0.824956
      1.30435     -2.44263      4.67861        -0.171147     -0.167847     -0.039709
      0.37187     -2.35379      5.20558        -0.244757      0.392344      0.449630
      1.29827     -2.43113      3.60230         0.154384      0.205231     -0.284386
      2.15768     -2.84909      5.19020         0.392265      0.128890      0.357963
     -5.11978     -1.65336      9.76418        -0.063142     -0.022132      0.042547
     -4.28329     -3.29170      7.86731        -0.082412     -0.038862     -0.015678
     -3.41999     -0.78117      7.91444         0.249314     -1.025383     -0.557445
     -1.79607      0.15428      9.82600         1.202639     -0.694804      0.405921
     -1.74916      1.38561      2.46678        -0.038656      0.012869     -0.032672
     -1.70967      1.12952      7.37283         0.076504      0.097717      0.064308
     -1.03999      1.90162      4.93680        -0.204385      0.070877      0.106805
     -0.85112      3.56971      6.97328        -0.269522     -0.045237      0.313308
     -0.83506     -1.35652      7.85285        -0.331052      0.291928     -0.017961
     -0.61020     -1.07006     11.90730        -0.011604      0.015060      0.087786
     -3.58018      1.17288      9.17691         0.458457      7.799331      1.223852
      0.69625     -3.47497      7.74305         0.014065     -0.019396     -0.228763
      0.75016      5.64972      6.69801         0.030081     -0.001154      0.017128
      0.78321      1.23474      3.10182        -0.428008      0.360295     -0.382233
      0.87286     -1.81622      9.84740        -0.093658     -0.031989     -0.029734
      0.87921      1.55685      6.75592        -0.343129      0.276425      0.224993
      1.46883     -4.91815      9.84039         0.112313      0.093613     -0.115103
      1.81578     -1.11327      7.49732        -0.199153     -0.239622      0.603070
      1.86417     -0.43121      4.90400        -0.016565     -0.114774     -0.898323
      1.88458     -5.80665      7.37163         0.172462      0.153911     -0.026825
      2.01866     -1.26277     12.17390        -0.144737      0.045045     -0.041879
      2.13396     -0.92664      2.36373         0.228089     -0.141376     -0.978286
      3.39190      1.19636      3.44257         0.679336      0.461409     -0.357597
      3.69668      0.91510      6.66566         0.276746      0.247897      0.124506
      4.52391      3.41849      6.99921         0.011889      0.080273      0.031195
     -4.68679     -1.74685      8.19835         0.442587      0.300924     -0.100589
     -1.93172     -0.21899      8.24223        -0.408576     -0.151815      0.131905
     -1.92472     -0.27409     11.38828         0.050380     -0.224215     -0.261440
     -0.74455      5.08303      6.42126         0.089346      0.499690     -0.104875
     -0.63884      2.01252      6.51893         0.576438     -0.325579     -0.378511
     -0.59933      2.04470      3.38672         0.402083     -0.113413     -0.056293
      0.65548     -1.91973      8.24279         0.499119      0.287385     -0.087228
      0.70662     -1.90958     11.45012         0.074533      0.002390      0.066969
      0.88540     -4.96879      8.33274        -0.469918     -0.486284      0.316763
      2.05982      0.32184      3.37030        -0.405218     -1.039858      2.700930
      4.92677      1.90799      6.49569        -0.238146     -0.254712      0.067531
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75623055 eV

  ML energy  without entropy=     -316.75623055  ML energy(sigma->0) =     -316.75623055

      MLFF:  cpu time      0.0212: real time      0.0216
     LOOP+:  cpu time      0.0212: real time      0.0216
 Finite differences progress:
  Degree of freedom:  19/126
  Displacement:        1/  2
  Total:              37/252
  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

 
 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
 


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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.54865   -22.75177   -13.15763    -5.37985    -1.67188     0.15386
  in kB     -22.99715   -45.30626   -26.20116   -10.71304    -3.32927     0.30639
  external pressure =      -31.50 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.50 kB
  Total+kin.   -22.997     -45.306     -26.201     -10.713      -3.329       0.306
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.149908     -0.868871     -1.516783
     -3.22917      2.43406      9.31778        -1.880115     -5.817422     -0.824726
      1.30435     -2.44263      4.67861        -0.171281     -0.166917     -0.039593
      0.37187     -2.35379      5.20558        -0.244663      0.392903      0.449849
      1.29827     -2.43113      3.60230         0.155205      0.206663     -0.285791
      2.15768     -2.84909      5.19020         0.392539      0.129474      0.358268
     -5.13978     -1.65336      9.76418         0.107852     -0.042286      0.036318
     -4.28329     -3.29170      7.86731        -0.070934     -0.025285     -0.003760
     -3.41999     -0.78117      7.91444         0.227991     -1.039337     -0.526982
     -1.79607      0.15428      9.82600         1.197778     -0.697491      0.405519
     -1.74916      1.38561      2.46678        -0.036904      0.014692     -0.032239
     -1.70967      1.12952      7.37283         0.073776      0.094406      0.066235
     -1.03999      1.90162      4.93680        -0.202579      0.070579      0.106940
     -0.85112      3.56971      6.97328        -0.257783     -0.045815      0.314194
     -0.83506     -1.35652      7.85285        -0.336178      0.293112     -0.017960
     -0.61020     -1.07006     11.90730        -0.020992      0.016732      0.085912
     -3.58018      1.17288      9.17691         0.462897      7.798233      1.220644
      0.69625     -3.47497      7.74305         0.013536     -0.019695     -0.229054
      0.75016      5.64972      6.69801         0.004269     -0.016373     -0.015961
      0.78321      1.23474      3.10182        -0.430376      0.364009     -0.381843
      0.87286     -1.81622      9.84740        -0.097119     -0.031889     -0.033448
      0.87921      1.55685      6.75592        -0.344413      0.277688      0.225416
      1.46883     -4.91815      9.84039         0.112420      0.092910     -0.116078
      1.81578     -1.11327      7.49732        -0.199990     -0.239399      0.602712
      1.86417     -0.43121      4.90400        -0.017030     -0.114047     -0.895386
      1.88458     -5.80665      7.37163         0.171249      0.149064     -0.029077
      2.01866     -1.26277     12.17390        -0.146505      0.046153     -0.070302
      2.13396     -0.92664      2.36373         0.231537     -0.130616     -0.951359
      3.39190      1.19636      3.44257         0.681443      0.463050     -0.357103
      3.69668      0.91510      6.66566         0.276333      0.247549      0.124296
      4.52391      3.41849      6.99921         0.010733      0.078160      0.029233
     -4.68679     -1.74685      8.19835         0.353166      0.308884      0.011010
     -1.93172     -0.21899      8.24223        -0.391946     -0.143784      0.135465
     -1.92472     -0.27409     11.38828         0.071709     -0.211168     -0.263269
     -0.74455      5.08303      6.42126         0.002376      0.510328     -0.218848
     -0.63884      2.01252      6.51893         0.577076     -0.327479     -0.382288
     -0.59933      2.04470      3.38672         0.398876     -0.122643     -0.052184
      0.65548     -1.91973      8.24279         0.503003      0.285930     -0.085157
      0.70662     -1.90958     11.45012         0.088818      0.004298      0.074356
      0.88540     -4.96879      8.33274        -0.472111     -0.483581      0.319480
      2.05982      0.32184      3.37030        -0.404759     -1.048098      2.695287
      4.92677      1.90799      6.49569        -0.238993     -0.252620      0.068056
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75579239 eV

  ML energy  without entropy=     -316.75579239  ML energy(sigma->0) =     -316.75579239

      MLFF:  cpu time      0.0262: real time      0.0266
     LOOP+:  cpu time      0.0262: real time      0.0266
 Finite differences progress:
  Degree of freedom:  19/126
  Displacement:        2/  2
  Total:              38/252
  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

 
 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
 


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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.48669   -22.78047   -13.01590    -5.36225    -1.67108     0.15128
  in kB     -22.87378   -45.36341   -25.91894   -10.67801    -3.32767     0.30125
  external pressure =      -31.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.39 kB
  Total+kin.   -22.874     -45.363     -25.919     -10.678      -3.328       0.301
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.148673     -0.869774     -1.517105
     -3.22917      2.43406      9.31778        -1.878765     -5.817418     -0.824617
      1.30435     -2.44263      4.67861        -0.171250     -0.167254     -0.039807
      0.37187     -2.35379      5.20558        -0.244851      0.391866      0.449573
      1.29827     -2.43113      3.60230         0.155026      0.205447     -0.285334
      2.15768     -2.84909      5.19020         0.392027      0.128258      0.357710
     -5.12978     -1.64336      9.76418         0.032061     -0.087257      0.045276
     -4.28329     -3.29170      7.86731        -0.082484     -0.020982      0.007830
     -3.41999     -0.78117      7.91444         0.249653     -1.034504     -0.551943
     -1.79607      0.15428      9.82600         1.201659     -0.695798      0.405956
     -1.74916      1.38561      2.46678        -0.035951      0.015338     -0.030982
     -1.70967      1.12952      7.37283         0.077775      0.100602      0.063074
     -1.03999      1.90162      4.93680        -0.203771      0.074405      0.106827
     -0.85112      3.56971      6.97328        -0.266219     -0.036675      0.297700
     -0.83506     -1.35652      7.85285        -0.332375      0.292112     -0.018209
     -0.61020     -1.07006     11.90730        -0.015721      0.015549      0.086911
     -3.58018      1.17288      9.17691         0.459798      7.802311      1.223011
      0.69625     -3.47497      7.74305         0.013911     -0.019078     -0.228752
      0.75016      5.64972      6.69801         0.022319     -0.013993      0.006087
      0.78321      1.23474      3.10182        -0.432322      0.365632     -0.381487
      0.87286     -1.81622      9.84740        -0.095407     -0.032329     -0.032260
      0.87921      1.55685      6.75592        -0.346809      0.279831      0.224867
      1.46883     -4.91815      9.84039         0.112745      0.093604     -0.114687
      1.81578     -1.11327      7.49732        -0.199597     -0.239243      0.602940
      1.86417     -0.43121      4.90400        -0.017669     -0.113519     -0.894928
      1.88458     -5.80665      7.37163         0.171854      0.151909     -0.027552
      2.01866     -1.26277     12.17390        -0.148407      0.039984     -0.061761
      2.13396     -0.92664      2.36373         0.226941     -0.137245     -0.952457
      3.39190      1.19636      3.44257         0.680716      0.463036     -0.356714
      3.69668      0.91510      6.66566         0.276769      0.248145      0.124784
      4.52391      3.41849      6.99921         0.011737      0.078519      0.031153
     -4.68679     -1.74685      8.19835         0.394270      0.335157     -0.029683
     -1.93172     -0.21899      8.24223        -0.405399     -0.151115      0.134359
     -1.92472     -0.27409     11.38828         0.058584     -0.218832     -0.263028
     -0.74455      5.08303      6.42126         0.040869      0.539531     -0.183437
     -0.63884      2.01252      6.51893         0.578006     -0.338290     -0.379401
     -0.59933      2.04470      3.38672         0.400804     -0.130317     -0.055622
      0.65548     -1.91973      8.24279         0.500357      0.286853     -0.086289
      0.70662     -1.90958     11.45012         0.082302      0.005523      0.070800
      0.88540     -4.96879      8.33274        -0.471506     -0.486344      0.317149
      2.05982      0.32184      3.37030        -0.402350     -1.049951      2.694064
      4.92677      1.90799      6.49569        -0.240660     -0.253694      0.065984
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75584239 eV

  ML energy  without entropy=     -316.75584239  ML energy(sigma->0) =     -316.75584239

      MLFF:  cpu time      0.0228: real time      0.0231
     LOOP+:  cpu time      0.0228: real time      0.0231
 Finite differences progress:
  Degree of freedom:  20/126
  Displacement:        1/  2
  Total:              39/252
  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

 
 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
 


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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.50246   -22.72126   -12.91001    -5.39005    -1.66483     0.15586
  in kB     -22.90517   -45.24550   -25.70808   -10.73337    -3.31522     0.31037
  external pressure =      -31.29 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.29 kB
  Total+kin.   -22.905     -45.246     -25.708     -10.733      -3.315       0.310
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.152215     -0.866931     -1.516308
     -3.22917      2.43406      9.31778        -1.879610     -5.817189     -0.825060
      1.30435     -2.44263      4.67861        -0.171176     -0.167508     -0.039503
      0.37187     -2.35379      5.20558        -0.244571      0.393383      0.449908
      1.29827     -2.43113      3.60230         0.154559      0.206448     -0.284842
      2.15768     -2.84909      5.19020         0.392776      0.130099      0.358524
     -5.12978     -1.66336      9.76418         0.011907      0.022560      0.033444
     -4.28329     -3.29170      7.86731        -0.070739     -0.043205     -0.027462
     -3.41999     -0.78117      7.91444         0.227609     -1.030361     -0.532281
     -1.79607      0.15428      9.82600         1.198764     -0.696498      0.405500
     -1.74916      1.38561      2.46678        -0.039608      0.012217     -0.033933
     -1.70967      1.12952      7.37283         0.072502      0.091518      0.067472
     -1.03999      1.90162      4.93680        -0.203178      0.067019      0.106915
     -0.85112      3.56971      6.97328        -0.261084     -0.054451      0.330034
     -0.83506     -1.35652      7.85285        -0.334842      0.292920     -0.017712
     -0.61020     -1.07006     11.90730        -0.016889      0.016245      0.086788
     -3.58018      1.17288      9.17691         0.461571      7.795273      1.221463
      0.69625     -3.47497      7.74305         0.013690     -0.020011     -0.229060
      0.75016      5.64972      6.69801         0.011879     -0.003667     -0.005214
      0.78321      1.23474      3.10182        -0.426068      0.358667     -0.382593
      0.87286     -1.81622      9.84740        -0.095376     -0.031546     -0.030921
      0.87921      1.55685      6.75592        -0.340716      0.274262      0.225552
      1.46883     -4.91815      9.84039         0.111986      0.092920     -0.116490
      1.81578     -1.11327      7.49732        -0.199552     -0.239779      0.602847
      1.86417     -0.43121      4.90400        -0.015928     -0.115299     -0.898778
      1.88458     -5.80665      7.37163         0.171854      0.151048     -0.028355
      2.01866     -1.26277     12.17390        -0.142877      0.051163     -0.050367
      2.13396     -0.92664      2.36373         0.232619     -0.134808     -0.977160
      3.39190      1.19636      3.44257         0.680066      0.461415     -0.357990
      3.69668      0.91510      6.66566         0.276314      0.247305      0.124020
      4.52391      3.41849      6.99921         0.010885      0.079913      0.029279
     -4.68679     -1.74685      8.19835         0.401871      0.274976     -0.058690
     -1.93172     -0.21899      8.24223        -0.395136     -0.144482      0.133031
     -1.92472     -0.27409     11.38828         0.063511     -0.216517     -0.261717
     -0.74455      5.08303      6.42126         0.051331      0.470912     -0.141331
     -0.63884      2.01252      6.51893         0.575504     -0.314731     -0.381443
     -0.59933      2.04470      3.38672         0.400155     -0.105716     -0.052800
      0.65548     -1.91973      8.24279         0.501771      0.286453     -0.086101
      0.70662     -1.90958     11.45012         0.081080      0.001160      0.070521
      0.88540     -4.96879      8.33274        -0.470534     -0.483515      0.319092
      2.05982      0.32184      3.37030        -0.407616     -1.038017      2.702129
      4.92677      1.90799      6.49569        -0.236490     -0.253646      0.069593
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75648650 eV

  ML energy  without entropy=     -316.75648650  ML energy(sigma->0) =     -316.75648650

      MLFF:  cpu time      0.0216: real time      0.0219
     LOOP+:  cpu time      0.0216: real time      0.0219
 Finite differences progress:
  Degree of freedom:  20/126
  Displacement:        2/  2
  Total:              40/252
  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

 
 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
 


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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.47870   -22.76280   -12.90681    -5.37190    -1.74351     0.40330
  in kB     -22.85786   -45.32822   -25.70171   -10.69721    -3.47190     0.80310
  external pressure =      -31.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.30 kB
  Total+kin.   -22.858     -45.328     -25.702     -10.697      -3.472       0.803
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.151484     -0.867608     -1.517577
     -3.22917      2.43406      9.31778        -1.878932     -5.816697     -0.824847
      1.30435     -2.44263      4.67861        -0.170311     -0.166133     -0.040357
      0.37187     -2.35379      5.20558        -0.244583      0.392629      0.449817
      1.29827     -2.43113      3.60230         0.155059      0.207463     -0.286312
      2.15768     -2.84909      5.19020         0.392420      0.129256      0.358259
     -5.12978     -1.65336      9.77418         0.020191     -0.024873     -0.556511
     -4.28329     -3.29170      7.86731        -0.086506     -0.002554      0.006111
     -3.41999     -0.78117      7.91444         0.208234     -1.045875     -0.527878
     -1.79607      0.15428      9.82600         1.200584     -0.696039      0.401303
     -1.74916      1.38561      2.46678        -0.035977      0.017086     -0.031671
     -1.70967      1.12952      7.37283         0.070539      0.088021      0.066929
     -1.03999      1.90162      4.93680        -0.203585      0.070053      0.101235
     -0.85112      3.56971      6.97328        -0.258333     -0.074952      0.331974
     -0.83506     -1.35652      7.85285        -0.336761      0.292898     -0.017943
     -0.61020     -1.07006     11.90730        -0.006569      0.014543      0.087151
     -3.58018      1.17288      9.17691         0.461564      7.797424      1.221031
      0.69625     -3.47497      7.74305         0.013811     -0.018372     -0.228637
      0.75016      5.64972      6.69801         0.047499      0.002373      0.013776
      0.78321      1.23474      3.10182        -0.435204      0.370481     -0.381495
      0.87286     -1.81622      9.84740        -0.092701     -0.030804     -0.025561
      0.87921      1.55685      6.75592        -0.340550      0.273105      0.224853
      1.46883     -4.91815      9.84039         0.112884      0.094120     -0.114486
      1.81578     -1.11327      7.49732        -0.199895     -0.239997      0.603575
      1.86417     -0.43121      4.90400        -0.017890     -0.114145     -0.890074
      1.88458     -5.80665      7.37163         0.173816      0.154624     -0.026959
      2.01866     -1.26277     12.17390        -0.125400      0.045011     -0.020819
      2.13396     -0.92664      2.36373         0.218260     -0.115898     -0.924897
      3.39190      1.19636      3.44257         0.683081      0.467185     -0.354945
      3.69668      0.91510      6.66566         0.277397      0.248365      0.125049
      4.52391      3.41849      6.99921         0.014526      0.083659      0.030940
     -4.68679     -1.74685      8.19835         0.349623      0.319952      0.165353
     -1.93172     -0.21899      8.24223        -0.385118     -0.139645      0.139057
     -1.92472     -0.27409     11.38828         0.044782     -0.226669     -0.257889
     -0.74455      5.08303      6.42126         0.102675      0.482613      0.083370
     -0.63884      2.01252      6.51893         0.575512     -0.305528     -0.373401
     -0.59933      2.04470      3.38672         0.400033     -0.137891     -0.047297
      0.65548     -1.91973      8.24279         0.501848      0.286050     -0.088345
      0.70662     -1.90958     11.45012         0.059974     -0.004086      0.061378
      0.88540     -4.96879      8.33274        -0.472532     -0.488152      0.316513
      2.05982      0.32184      3.37030        -0.401367     -1.064239      2.684110
      4.92677      1.90799      6.49569        -0.240615     -0.256754      0.066117
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75385408 eV

  ML energy  without entropy=     -316.75385408  ML energy(sigma->0) =     -316.75385408

      MLFF:  cpu time      0.0196: real time      0.0363
     LOOP+:  cpu time      0.0196: real time      0.0363
 Finite differences progress:
  Degree of freedom:  21/126
  Displacement:        1/  2
  Total:              41/252
  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

 
 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
 


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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.50599   -22.73800   -12.97874    -5.38238    -1.59361    -0.09587
  in kB     -22.91220   -45.27883   -25.84493   -10.71808    -3.17341    -0.19091
  external pressure =      -31.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.35 kB
  Total+kin.   -22.912     -45.279     -25.845     -10.718      -3.173      -0.191
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.149395     -0.869100     -1.515846
     -3.22917      2.43406      9.31778        -1.879452     -5.817953     -0.824844
      1.30435     -2.44263      4.67861        -0.172111     -0.168623     -0.038947
      0.37187     -2.35379      5.20558        -0.244831      0.392620      0.449655
      1.29827     -2.43113      3.60230         0.154502      0.204451     -0.283851
      2.15768     -2.84909      5.19020         0.392390      0.129109      0.357963
     -5.12978     -1.65336      9.75418         0.013961     -0.036716      0.634145
     -4.28329     -3.29170      7.86731        -0.066688     -0.061838     -0.025510
     -3.41999     -0.78117      7.91444         0.269272     -1.018822     -0.556283
     -1.79607      0.15428      9.82600         1.199820     -0.696252      0.410136
     -1.74916      1.38561      2.46678        -0.039589      0.010488     -0.033233
     -1.70967      1.12952      7.37283         0.079720      0.104099      0.063611
     -1.03999      1.90162      4.93680        -0.203405      0.071442      0.112495
     -0.85112      3.56971      6.97328        -0.268886     -0.016452      0.295647
     -0.83506     -1.35652      7.85285        -0.330464      0.292138     -0.017977
     -0.61020     -1.07006     11.90730        -0.026063      0.017253      0.086557
     -3.58018      1.17288      9.17691         0.459781      7.800124      1.223475
      0.69625     -3.47497      7.74305         0.013795     -0.020716     -0.229185
      0.75016      5.64972      6.69801        -0.013040     -0.019883     -0.012884
      0.78321      1.23474      3.10182        -0.423190      0.353822     -0.382582
      0.87286     -1.81622      9.84740        -0.098084     -0.033070     -0.037645
      0.87921      1.55685      6.75592        -0.346983      0.281000      0.225555
      1.46883     -4.91815      9.84039         0.111848      0.092405     -0.116693
      1.81578     -1.11327      7.49732        -0.199255     -0.239024      0.602205
      1.86417     -0.43121      4.90400        -0.015710     -0.114690     -0.903636
      1.88458     -5.80665      7.37163         0.169880      0.148334     -0.028950
      2.01866     -1.26277     12.17390        -0.166228      0.046251     -0.091925
      2.13396     -0.92664      2.36373         0.241085     -0.155766     -1.004102
      3.39190      1.19636      3.44257         0.677717      0.457287     -0.359756
      3.69668      0.91510      6.66566         0.275686      0.247081      0.123761
      4.52391      3.41849      6.99921         0.008087      0.074751      0.029514
     -4.68679     -1.74685      8.19835         0.451395      0.288830     -0.269473
     -1.93172     -0.21899      8.24223        -0.415483     -0.155985      0.128319
     -1.92472     -0.27409     11.38828         0.077246     -0.208772     -0.266822
     -0.74455      5.08303      6.42126        -0.005531      0.525704     -0.391470
     -0.63884      2.01252      6.51893         0.578003     -0.347361     -0.387346
     -0.59933      2.04470      3.38672         0.400982     -0.098078     -0.061206
      0.65548     -1.91973      8.24279         0.500274      0.287261     -0.084021
      0.70662     -1.90958     11.45012         0.103558      0.010820      0.080011
      0.88540     -4.96879      8.33274        -0.469527     -0.481732      0.319721
      2.05982      0.32184      3.37030        -0.408565     -1.023872      2.711954
      4.92677      1.90799      6.49569        -0.236525     -0.250563      0.069464
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75307101 eV

  ML energy  without entropy=     -316.75307101  ML energy(sigma->0) =     -316.75307101

      MLFF:  cpu time      0.0213: real time      0.0227
     LOOP+:  cpu time      0.0213: real time      0.0227
 Finite differences progress:
  Degree of freedom:  21/126
  Displacement:        2/  2
  Total:              42/252
  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

 
 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
 


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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.53672   -22.89566   -12.98888    -5.36391    -1.67179     0.17197
  in kB     -22.97339   -45.59278   -25.86513   -10.68131    -3.32909     0.34245
  external pressure =      -31.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.48 kB
  Total+kin.   -22.973     -45.593     -25.865     -10.681      -3.329       0.342
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.152013     -0.868663     -1.517550
     -3.22917      2.43406      9.31778        -1.878980     -5.817846     -0.824941
      1.30435     -2.44263      4.67861        -0.171237     -0.166747     -0.039687
      0.37187     -2.35379      5.20558        -0.244964      0.392601      0.449979
      1.29827     -2.43113      3.60230         0.154841      0.205857     -0.285046
      2.15768     -2.84909      5.19020         0.392460      0.129078      0.358063
     -5.12978     -1.65336      9.76418         0.015956     -0.038007      0.029399
     -4.27329     -3.29170      7.86731        -0.151666     -0.010962      0.015785
     -3.41999     -0.78117      7.91444         0.238408     -1.017984     -0.541844
     -1.79607      0.15428      9.82600         1.200937     -0.695833      0.407123
     -1.74916      1.38561      2.46678        -0.034379      0.026123     -0.028408
     -1.70967      1.12952      7.37283         0.076207      0.097586      0.063711
     -1.03999      1.90162      4.93680        -0.209809      0.074586      0.100425
     -0.85112      3.56971      6.97328        -0.264075     -0.045538      0.312868
     -0.83506     -1.35652      7.85285        -0.331627      0.293507     -0.017442
     -0.61020     -1.07006     11.90730        -0.012688      0.014834      0.087701
     -3.58018      1.17288      9.17691         0.461035      7.799342      1.222578
      0.69625     -3.47497      7.74305         0.014968     -0.019357     -0.227796
      0.75016      5.64972      6.69801         0.016357     -0.009105      0.000106
      0.78321      1.23474      3.10182        -0.424468      0.342835     -0.380694
      0.87286     -1.81622      9.84740        -0.094167     -0.031946     -0.027739
      0.87921      1.55685      6.75592        -0.344427      0.277087      0.225051
      1.46883     -4.91815      9.84039         0.112879      0.093342     -0.112213
      1.81578     -1.11327      7.49732        -0.199112     -0.239540      0.603360
      1.86417     -0.43121      4.90400        -0.016250     -0.116099     -0.895033
      1.88458     -5.80665      7.37163         0.172572      0.151291     -0.027727
      2.01866     -1.26277     12.17390        -0.137746      0.032381     -0.050748
      2.13396     -0.92664      2.36373         0.231360     -0.138459     -0.966969
      3.39190      1.19636      3.44257         0.682374      0.462083     -0.356903
      3.69668      0.91510      6.66566         0.279901      0.248911      0.125585
      4.52391      3.41849      6.99921         0.015904      0.080085      0.032455
     -4.68679     -1.74685      8.19835         0.442271      0.253352     -0.054160
     -1.93172     -0.21899      8.24223        -0.405297     -0.151075      0.132797
     -1.92472     -0.27409     11.38828         0.059159     -0.216397     -0.263827
     -0.74455      5.08303      6.42126         0.048200      0.504825     -0.157289
     -0.63884      2.01252      6.51893         0.578225     -0.326464     -0.376756
     -0.59933      2.04470      3.38672         0.437664     -0.079845     -0.062735
      0.65548     -1.91973      8.24279         0.498986      0.286390     -0.088925
      0.70662     -1.90958     11.45012         0.072668      0.002215      0.064215
      0.88540     -4.96879      8.33274        -0.473243     -0.484958      0.315664
      2.05982      0.32184      3.37030        -0.411593     -1.039172      2.696602
      4.92677      1.90799      6.49569        -0.245590     -0.254312      0.060965
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75529836 eV

  ML energy  without entropy=     -316.75529836  ML energy(sigma->0) =     -316.75529836

      MLFF:  cpu time      0.0196: real time      0.0296
     LOOP+:  cpu time      0.0196: real time      0.0296
 Finite differences progress:
  Degree of freedom:  22/126
  Displacement:        1/  2
  Total:              43/252
  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

 
 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
 


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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.45376   -22.60555   -12.93381    -5.38852    -1.66401     0.13627
  in kB     -22.80820   -45.01508   -25.75547   -10.73030    -3.31360     0.27136
  external pressure =      -31.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.19 kB
  Total+kin.   -22.808     -45.015     -25.755     -10.730      -3.314       0.271
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.148871     -0.868044     -1.515860
     -3.22917      2.43406      9.31778        -1.879416     -5.816810     -0.824740
      1.30435     -2.44263      4.67861        -0.171183     -0.168014     -0.039622
      0.37187     -2.35379      5.20558        -0.244461      0.392646      0.449504
      1.29827     -2.43113      3.60230         0.154744      0.206034     -0.285131
      2.15768     -2.84909      5.19020         0.392341      0.129281      0.358173
     -5.12978     -1.65336      9.76418         0.027434     -0.026263      0.049225
     -4.29329     -3.29170      7.86731        -0.002881     -0.053796     -0.034873
     -3.41999     -0.78117      7.91444         0.238790     -1.046780     -0.542394
     -1.79607      0.15428      9.82600         1.199493     -0.696438      0.404316
     -1.74916      1.38561      2.46678        -0.041157      0.001304     -0.036517
     -1.70967      1.12952      7.37283         0.074063      0.094537      0.066816
     -1.03999      1.90162      4.93680        -0.197162      0.066857      0.113275
     -0.85112      3.56971      6.97328        -0.263241     -0.045549      0.314614
     -0.83506     -1.35652      7.85285        -0.335586      0.291542     -0.018480
     -0.61020     -1.07006     11.90730        -0.019896      0.016962      0.086006
     -3.58018      1.17288      9.17691         0.460332      7.798270      1.221917
      0.69625     -3.47497      7.74305         0.012654     -0.019731     -0.230001
      0.75016      5.64972      6.69801         0.017870     -0.008466      0.000777
      0.78321      1.23474      3.10182        -0.433958      0.381366     -0.383392
      0.87286     -1.81622      9.84740        -0.096614     -0.031932     -0.035453
      0.87921      1.55685      6.75592        -0.343116      0.277005      0.225353
      1.46883     -4.91815      9.84039         0.111859      0.093179     -0.118950
      1.81578     -1.11327      7.49732        -0.200039     -0.239482      0.602431
      1.86417     -0.43121      4.90400        -0.017357     -0.112710     -0.898661
      1.88458     -5.80665      7.37163         0.171144      0.151685     -0.028169
      2.01866     -1.26277     12.17390        -0.153573      0.058960     -0.061441
      2.13396     -0.92664      2.36373         0.228223     -0.133519     -0.962680
      3.39190      1.19636      3.44257         0.678406      0.462386     -0.357791
      3.69668      0.91510      6.66566         0.273214      0.246537      0.123227
      4.52391      3.41849      6.99921         0.006668      0.078324      0.027947
     -4.68679     -1.74685      8.19835         0.354909      0.356375     -0.035373
     -1.93172     -0.21899      8.24223        -0.395201     -0.144555      0.134581
     -1.92472     -0.27409     11.38828         0.062888     -0.219011     -0.260885
     -0.74455      5.08303      6.42126         0.044367      0.505171     -0.166191
     -0.63884      2.01252      6.51893         0.575319     -0.326484     -0.383944
     -0.59933      2.04470      3.38672         0.363912     -0.155487     -0.045934
      0.65548     -1.91973      8.24279         0.503146      0.286916     -0.083476
      0.70662     -1.90958     11.45012         0.090695      0.004463      0.077091
      0.88540     -4.96879      8.33274        -0.468818     -0.484901      0.320555
      2.05982      0.32184      3.37030        -0.398309     -1.048864      2.699571
      4.92677      1.90799      6.49569        -0.231630     -0.252963      0.074581
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75683563 eV

  ML energy  without entropy=     -316.75683563  ML energy(sigma->0) =     -316.75683563

      MLFF:  cpu time      0.0210: real time      0.0219
     LOOP+:  cpu time      0.0210: real time      0.0219
 Finite differences progress:
  Degree of freedom:  22/126
  Displacement:        2/  2
  Total:              44/252
  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

 
 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
 


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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.49081   -22.74062   -12.97134    -5.57702    -1.48170     0.14838
  in kB     -22.88198   -45.28404   -25.83020   -11.10567    -2.95056     0.29548
  external pressure =      -31.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.33 kB
  Total+kin.   -22.882     -45.284     -25.830     -11.106      -2.951       0.295
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.150035     -0.869725     -1.515303
     -3.22917      2.43406      9.31778        -1.879238     -5.819391     -0.825275
      1.30435     -2.44263      4.67861        -0.171234     -0.168792     -0.039180
      0.37187     -2.35379      5.20558        -0.244642      0.392500      0.449588
      1.29827     -2.43113      3.60230         0.154756      0.205567     -0.285128
      2.15768     -2.84909      5.19020         0.392201      0.129082      0.358000
     -5.12978     -1.65336      9.76418         0.014874     -0.021073      0.069023
     -4.28329     -3.28170      7.86731        -0.051654     -0.599604     -0.000809
     -3.41999     -0.78117      7.91444         0.262567     -0.997038     -0.538977
     -1.79607      0.15428      9.82600         1.202663     -0.694515      0.408616
     -1.74916      1.38561      2.46678        -0.011038      0.034630     -0.021131
     -1.70967      1.12952      7.37283         0.079878      0.100725      0.059754
     -1.03999      1.90162      4.93680        -0.197899      0.081028      0.078021
     -0.85112      3.56971      6.97328        -0.263571     -0.050260      0.313599
     -0.83506     -1.35652      7.85285        -0.330108      0.291778     -0.018647
     -0.61020     -1.07006     11.90730        -0.020706      0.016264      0.086667
     -3.58018      1.17288      9.17691         0.460031      7.801550      1.223326
      0.69625     -3.47497      7.74305         0.013749     -0.020271     -0.228897
      0.75016      5.64972      6.69801         0.019138     -0.008150      0.003066
      0.78321      1.23474      3.10182        -0.455241      0.398463     -0.385471
      0.87286     -1.81622      9.84740        -0.096611     -0.033097     -0.035458
      0.87921      1.55685      6.75592        -0.345880      0.277677      0.222313
      1.46883     -4.91815      9.84039         0.113069      0.092045     -0.111204
      1.81578     -1.11327      7.49732        -0.199281     -0.238891      0.601950
      1.86417     -0.43121      4.90400        -0.018772     -0.110094     -0.900701
      1.88458     -5.80665      7.37163         0.171432      0.152160     -0.027095
      2.01866     -1.26277     12.17390        -0.173292      0.061891     -0.066812
      2.13396     -0.92664      2.36373         0.225362     -0.129857     -0.958966
      3.39190      1.19636      3.44257         0.675017      0.461797     -0.357348
      3.69668      0.91510      6.66566         0.281433      0.248607      0.125364
      4.52391      3.41849      6.99921         0.012236      0.072859      0.030524
     -4.68679     -1.74685      8.19835         0.345215      0.526243     -0.003643
     -1.93172     -0.21899      8.24223        -0.419967     -0.154810      0.131472
     -1.92472     -0.27409     11.38828         0.060985     -0.219333     -0.264476
     -0.74455      5.08303      6.42126         0.043831      0.507618     -0.179317
     -0.63884      2.01252      6.51893         0.578831     -0.323562     -0.363092
     -0.59933      2.04470      3.38672         0.435867      0.090218     -0.101942
      0.65548     -1.91973      8.24279         0.499560      0.287644     -0.084540
      0.70662     -1.90958     11.45012         0.097609      0.013382      0.080358
      0.88540     -4.96879      8.33274        -0.469121     -0.484169      0.316138
      2.05982      0.32184      3.37030        -0.385748     -1.055358      2.700420
      4.92677      1.90799      6.49569        -0.256269     -0.245738      0.055213
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75328047 eV

  ML energy  without entropy=     -316.75328047  ML energy(sigma->0) =     -316.75328047

      MLFF:  cpu time      0.0197: real time      0.0371
     LOOP+:  cpu time      0.0197: real time      0.0371
 Finite differences progress:
  Degree of freedom:  23/126
  Displacement:        1/  2
  Total:              45/252
  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

 
 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
 


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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.49478   -22.72628   -12.94862    -5.17718    -1.85567     0.15637
  in kB     -22.88988   -45.25549   -25.78496   -10.30946    -3.69526     0.31139
  external pressure =      -31.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.31 kB
  Total+kin.   -22.890     -45.255     -25.785     -10.309      -3.695       0.311
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.150852     -0.866983     -1.518110
     -3.22917      2.43406      9.31778        -1.879162     -5.815283     -0.824413
      1.30435     -2.44263      4.67861        -0.171190     -0.165957     -0.040131
      0.37187     -2.35379      5.20558        -0.244777      0.392749      0.449888
      1.29827     -2.43113      3.60230         0.154828      0.206328     -0.285047
      2.15768     -2.84909      5.19020         0.392603      0.129275      0.358236
     -5.12978     -1.65336      9.76418         0.028443     -0.043292      0.009739
     -4.28329     -3.30170      7.86731        -0.094506      0.535739     -0.026391
     -3.41999     -0.78117      7.91444         0.215030     -1.067296     -0.545197
     -1.79607      0.15428      9.82600         1.197773     -0.697765      0.402830
     -1.74916      1.38561      2.46678        -0.064788     -0.007184     -0.043860
     -1.70967      1.12952      7.37283         0.070379      0.091378      0.070790
     -1.03999      1.90162      4.93680        -0.209104      0.060502      0.135804
     -0.85112      3.56971      6.97328        -0.263739     -0.040816      0.313904
     -0.83506     -1.35652      7.85285        -0.337120      0.293234     -0.017274
     -0.61020     -1.07006     11.90730        -0.011888      0.015521      0.087043
     -3.58018      1.17288      9.17691         0.461366      7.796064      1.221158
      0.69625     -3.47497      7.74305         0.013848     -0.018819     -0.228917
      0.75016      5.64972      6.69801         0.015096     -0.009431     -0.002192
      0.78321      1.23474      3.10182        -0.402756      0.325322     -0.378546
      0.87286     -1.81622      9.84740        -0.094159     -0.030797     -0.027720
      0.87921      1.55685      6.75592        -0.341637      0.276420      0.228112
      1.46883     -4.91815      9.84039         0.111668      0.094494     -0.119966
      1.81578     -1.11327      7.49732        -0.199866     -0.240131      0.603836
      1.86417     -0.43121      4.90400        -0.014819     -0.118739     -0.892976
      1.88458     -5.80665      7.37163         0.172284      0.150819     -0.028804
      2.01866     -1.26277     12.17390        -0.118260      0.029303     -0.045420
      2.13396     -0.92664      2.36373         0.234225     -0.142120     -0.970687
      3.39190      1.19636      3.44257         0.685787      0.462682     -0.357344
      3.69668      0.91510      6.66566         0.271659      0.246850      0.123445
      4.52391      3.41849      6.99921         0.010417      0.085568      0.029913
     -4.68679     -1.74685      8.19835         0.447026      0.097485     -0.082511
     -1.93172     -0.21899      8.24223        -0.380669     -0.140808      0.135883
     -1.92472     -0.27409     11.38828         0.061058     -0.216078     -0.260247
     -0.74455      5.08303      6.42126         0.048694      0.502382     -0.144246
     -0.63884      2.01252      6.51893         0.574668     -0.329394     -0.397705
     -0.59933      2.04470      3.38672         0.362054     -0.340296     -0.002257
      0.65548     -1.91973      8.24279         0.502553      0.285675     -0.087848
      0.70662     -1.90958     11.45012         0.065841     -0.006611      0.061000
      0.88540     -4.96879      8.33274        -0.472933     -0.485703      0.320096
      2.05982      0.32184      3.37030        -0.424231     -1.032646      2.695726
      4.92677      1.90799      6.49569        -0.220846     -0.261643      0.080405
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75392115 eV

  ML energy  without entropy=     -316.75392115  ML energy(sigma->0) =     -316.75392115

      MLFF:  cpu time      0.0206: real time      0.0222
     LOOP+:  cpu time      0.0206: real time      0.0222
 Finite differences progress:
  Degree of freedom:  23/126
  Displacement:        2/  2
  Total:              46/252
  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

 
 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
 


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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.48723   -22.59059   -12.90472    -5.37845    -1.67419     0.10783
  in kB     -22.87485   -44.98528   -25.69753   -10.71026    -3.33385     0.21472
  external pressure =      -31.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.19 kB
  Total+kin.   -22.875     -44.985     -25.698     -10.710      -3.334       0.215
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.152941     -0.866835     -1.517282
     -3.22917      2.43406      9.31778        -1.879151     -5.817661     -0.825206
      1.30435     -2.44263      4.67861        -0.171030     -0.167179     -0.040193
      0.37187     -2.35379      5.20558        -0.244505      0.392689      0.449665
      1.29827     -2.43113      3.60230         0.154821      0.206120     -0.284965
      2.15768     -2.84909      5.19020         0.392442      0.129172      0.358148
     -5.12978     -1.65336      9.76418         0.015653     -0.014364      0.055179
     -4.28329     -3.29170      7.87731        -0.051347     -0.019077     -0.092031
     -3.41999     -0.78117      7.91444         0.237208     -1.035674     -0.548246
     -1.79607      0.15428      9.82600         1.200688     -0.696164      0.405663
     -1.74916      1.38561      2.46678        -0.031717      0.022809     -0.036920
     -1.70967      1.12952      7.37283         0.074145      0.094375      0.068813
     -1.03999      1.90162      4.93680        -0.207383      0.053814      0.123174
     -0.85112      3.56971      6.97328        -0.263803     -0.045190      0.316454
     -0.83506     -1.35652      7.85285        -0.333288      0.291824     -0.017858
     -0.61020     -1.07006     11.90730        -0.014406      0.015576      0.087102
     -3.58018      1.17288      9.17691         0.460533      7.799493      1.222365
      0.69625     -3.47497      7.74305         0.013639     -0.019460     -0.228538
      0.75016      5.64972      6.69801         0.019981     -0.007507      0.001905
      0.78321      1.23474      3.10182        -0.429698      0.362800     -0.387281
      0.87286     -1.81622      9.84740        -0.094486     -0.032474     -0.030276
      0.87921      1.55685      6.75592        -0.340681      0.275556      0.226922
      1.46883     -4.91815      9.84039         0.113395      0.094026     -0.114396
      1.81578     -1.11327      7.49732        -0.199265     -0.240282      0.603758
      1.86417     -0.43121      4.90400        -0.016822     -0.114897     -0.896555
      1.88458     -5.80665      7.37163         0.172372      0.152220     -0.027341
      2.01866     -1.26277     12.17390        -0.136945      0.036254     -0.059490
      2.13396     -0.92664      2.36373         0.228916     -0.134891     -0.961604
      3.39190      1.19636      3.44257         0.681214      0.463044     -0.356789
      3.69668      0.91510      6.66566         0.278241      0.248121      0.124676
      4.52391      3.41849      6.99921         0.013281      0.079600      0.029935
     -4.68679     -1.74685      8.19835         0.387486      0.347288     -0.004327
     -1.93172     -0.21899      8.24223        -0.400280     -0.146195      0.132817
     -1.92472     -0.27409     11.38828         0.058253     -0.218867     -0.262734
     -0.74455      5.08303      6.42126         0.043001      0.503908     -0.173674
     -0.63884      2.01252      6.51893         0.573529     -0.326297     -0.393168
     -0.59933      2.04470      3.38672         0.391615     -0.170834     -0.008732
      0.65548     -1.91973      8.24279         0.500770      0.287156     -0.087524
      0.70662     -1.90958     11.45012         0.076705      0.004025      0.069202
      0.88540     -4.96879      8.33274        -0.471785     -0.485546      0.316662
      2.05982      0.32184      3.37030        -0.405873     -1.045102      2.696119
      4.92677      1.90799      6.49569        -0.242481     -0.255373      0.066571
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75592935 eV

  ML energy  without entropy=     -316.75592935  ML energy(sigma->0) =     -316.75592935

      MLFF:  cpu time      0.0208: real time      0.0224
     LOOP+:  cpu time      0.0208: real time      0.0224
 Finite differences progress:
  Degree of freedom:  24/126
  Displacement:        1/  2
  Total:              47/252
  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

 
 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
 


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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.50155   -22.91048   -13.01973    -5.37392    -1.66179     0.19973
  in kB     -22.90337   -45.62229   -25.92655   -10.70124    -3.30918     0.39774
  external pressure =      -31.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.48 kB
  Total+kin.   -22.903     -45.622     -25.927     -10.701      -3.309       0.398
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.147960     -0.869863     -1.516122
     -3.22917      2.43406      9.31778        -1.879246     -5.816994     -0.824473
      1.30435     -2.44263      4.67861        -0.171394     -0.167586     -0.039111
      0.37187     -2.35379      5.20558        -0.244919      0.392558      0.449816
      1.29827     -2.43113      3.60230         0.154763      0.205779     -0.285211
      2.15768     -2.84909      5.19020         0.392360      0.129187      0.358091
     -5.12978     -1.65336      9.76418         0.027572     -0.049656      0.023551
     -4.28329     -3.29170      7.85731        -0.102008     -0.044646      0.073652
     -3.41999     -0.78117      7.91444         0.240020     -1.029163     -0.535957
     -1.79607      0.15428      9.82600         1.199752     -0.696116      0.405775
     -1.74916      1.38561      2.46678        -0.043837      0.004749     -0.027918
     -1.70967      1.12952      7.37283         0.076125      0.097730      0.061735
     -1.03999      1.90162      4.93680        -0.199707      0.087352      0.090697
     -0.85112      3.56971      6.97328        -0.263518     -0.045888      0.311059
     -0.83506     -1.35652      7.85285        -0.333940      0.293206     -0.018059
     -0.61020     -1.07006     11.90730        -0.018184      0.016214      0.086599
     -3.58018      1.17288      9.17691         0.460830      7.798127      1.222135
      0.69625     -3.47497      7.74305         0.013965     -0.019630     -0.229273
      0.75016      5.64972      6.69801         0.014259     -0.010058     -0.001021
      0.78321      1.23474      3.10182        -0.428732      0.361545     -0.376794
      0.87286     -1.81622      9.84740        -0.096305     -0.031398     -0.032904
      0.87921      1.55685      6.75592        -0.346833      0.278529      0.223495
      1.46883     -4.91815      9.84039         0.111326      0.092484     -0.116762
      1.81578     -1.11327      7.49732        -0.199888     -0.238740      0.602026
      1.86417     -0.43121      4.90400        -0.016783     -0.113907     -0.897142
      1.88458     -5.80665      7.37163         0.171341      0.150757     -0.028559
      2.01866     -1.26277     12.17390        -0.154344      0.054903     -0.052571
      2.13396     -0.92664      2.36373         0.230665     -0.137072     -0.968031
      3.39190      1.19636      3.44257         0.679561      0.461433     -0.357902
      3.69668      0.91510      6.66566         0.274866      0.247331      0.124134
      4.52391      3.41849      6.99921         0.009331      0.078815      0.030519
     -4.68679     -1.74685      8.19835         0.409217      0.262059     -0.085917
     -1.93172     -0.21899      8.24223        -0.400218     -0.149398      0.134552
     -1.92472     -0.27409     11.38828         0.063787     -0.216533     -0.261965
     -0.74455      5.08303      6.42126         0.049547      0.506049     -0.149846
     -0.63884      2.01252      6.51893         0.579980     -0.326653     -0.367589
     -0.59933      2.04470      3.38672         0.409458     -0.065120     -0.100497
      0.65548     -1.91973      8.24279         0.501365      0.286149     -0.084863
      0.70662     -1.90958     11.45012         0.086682      0.002653      0.072080
      0.88540     -4.96879      8.33274        -0.470238     -0.484310      0.319576
      2.05982      0.32184      3.37030        -0.404015     -1.042974      2.700051
      4.92677      1.90799      6.49569        -0.234707     -0.251904      0.068940
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75612015 eV

  ML energy  without entropy=     -316.75612015  ML energy(sigma->0) =     -316.75612015

      MLFF:  cpu time      0.0208: real time      0.0222
     LOOP+:  cpu time      0.0208: real time      0.0222
 Finite differences progress:
  Degree of freedom:  24/126
  Displacement:        2/  2
  Total:              48/252
  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

 
 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
 


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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.40393   -22.83655   -12.97585    -5.43079    -1.59272     0.28696
  in kB     -22.70897   -45.47507   -25.83917   -10.81448    -3.17162     0.57144
  external pressure =      -31.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.34 kB
  Total+kin.   -22.709     -45.475     -25.839     -10.814      -3.172       0.571
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.152386     -0.868739     -1.515980
     -3.22917      2.43406      9.31778        -1.877312     -5.820813     -0.826049
      1.30435     -2.44263      4.67861        -0.171182     -0.167487     -0.039123
      0.37187     -2.35379      5.20558        -0.244853      0.392818      0.450205
      1.29827     -2.43113      3.60230         0.154614      0.205717     -0.284937
      2.15768     -2.84909      5.19020         0.392433      0.129184      0.358107
     -5.12978     -1.65336      9.76418         0.032366     -0.021144      0.008903
     -4.28329     -3.29170      7.86731        -0.076764     -0.008277     -0.011133
     -3.40999     -0.78117      7.91444        -0.215965     -1.250085     -0.551139
     -1.79607      0.15428      9.82600         1.207894     -0.688335      0.432188
     -1.74916      1.38561      2.46678        -0.036648      0.015853     -0.032167
     -1.70967      1.12952      7.37283         0.092398      0.122142      0.054699
     -1.03999      1.90162      4.93680        -0.202642      0.073413      0.101659
     -0.85112      3.56971      6.97328        -0.263200     -0.039009      0.310361
     -0.83506     -1.35652      7.85285        -0.290719      0.280481     -0.014832
     -0.61020     -1.07006     11.90730        -0.008949      0.013522      0.089549
     -3.58018      1.17288      9.17691         0.456124      7.795093      1.221719
      0.69625     -3.47497      7.74305         0.016160     -0.024035     -0.228671
      0.75016      5.64972      6.69801         0.013574     -0.010539      0.000139
      0.78321      1.23474      3.10182        -0.430445      0.364129     -0.382431
      0.87286     -1.81622      9.84740        -0.090651     -0.032228     -0.021721
      0.87921      1.55685      6.75592        -0.340388      0.277896      0.224136
      1.46883     -4.91815      9.84039         0.112603      0.093455     -0.114814
      1.81578     -1.11327      7.49732        -0.194195     -0.238780      0.602340
      1.86417     -0.43121      4.90400        -0.016391     -0.114608     -0.897762
      1.88458     -5.80665      7.37163         0.171555      0.151875     -0.025456
      2.01866     -1.26277     12.17390        -0.103647      0.057169     -0.040650
      2.13396     -0.92664      2.36373         0.230545     -0.137146     -0.968340
      3.39190      1.19636      3.44257         0.679956      0.461617     -0.357329
      3.69668      0.91510      6.66566         0.277287      0.248232      0.124447
      4.52391      3.41849      6.99921         0.014392      0.084073      0.031304
     -4.68679     -1.74685      8.19835         0.555954      0.402692     -0.072041
     -1.93172     -0.21899      8.24223        -0.206499     -0.084532      0.171054
     -1.92472     -0.27409     11.38828         0.062405     -0.212678     -0.276956
     -0.74455      5.08303      6.42126         0.052307      0.503811     -0.146825
     -0.63884      2.01252      6.51893         0.568258     -0.337048     -0.370211
     -0.59933      2.04470      3.38672         0.399634     -0.127343     -0.050575
      0.65548     -1.91973      8.24279         0.482887      0.295016     -0.093112
      0.70662     -1.90958     11.45012         0.064928     -0.002587      0.058502
      0.88540     -4.96879      8.33274        -0.471028     -0.483210      0.316606
      2.05982      0.32184      3.37030        -0.404848     -1.043362      2.699703
      4.92677      1.90799      6.49569        -0.239566     -0.256204      0.066635
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75655634 eV

  ML energy  without entropy=     -316.75655634  ML energy(sigma->0) =     -316.75655634

      MLFF:  cpu time      0.0209: real time      0.0223
     LOOP+:  cpu time      0.0209: real time      0.0223
 Finite differences progress:
  Degree of freedom:  25/126
  Displacement:        1/  2
  Total:              49/252
  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

 
 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
 


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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.56504   -22.65529   -12.94536    -5.30771    -1.74424     0.02267
  in kB     -23.02980   -45.11413   -25.77847   -10.56939    -3.47336     0.04515
  external pressure =      -31.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.31 kB
  Total+kin.   -23.030     -45.114     -25.778     -10.569      -3.473       0.045
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.148524     -0.867978     -1.517415
     -3.22917      2.43406      9.31778        -1.881061     -5.813914     -0.823644
      1.30435     -2.44263      4.67861        -0.171246     -0.167263     -0.040178
      0.37187     -2.35379      5.20558        -0.244557      0.392422      0.449264
      1.29827     -2.43113      3.60230         0.154971      0.206183     -0.285231
      2.15768     -2.84909      5.19020         0.392365      0.129176      0.358124
     -5.12978     -1.65336      9.76418         0.011049     -0.043189      0.069947
     -4.28329     -3.29170      7.86731        -0.076386     -0.055815     -0.008317
     -3.42999     -0.78117      7.91444         0.688492     -0.812658     -0.537986
     -1.79607      0.15428      9.82600         1.192484     -0.703820      0.379592
     -1.74916      1.38561      2.46678        -0.038911      0.011718     -0.032747
     -1.70967      1.12952      7.37283         0.058008      0.070465      0.075621
     -1.03999      1.90162      4.93680        -0.204330      0.068026      0.112073
     -0.85112      3.56971      6.97328        -0.264112     -0.052083      0.317140
     -0.83506     -1.35652      7.85285        -0.375690      0.304162     -0.021151
     -0.61020     -1.07006     11.90730        -0.023653      0.018280      0.084136
     -3.58018      1.17288      9.17691         0.465549      7.801867      1.222387
      0.69625     -3.47497      7.74305         0.011452     -0.015068     -0.229152
      0.75016      5.64972      6.69801         0.020668     -0.007023      0.000743
      0.78321      1.23474      3.10182        -0.427957      0.360193     -0.381645
      0.87286     -1.81622      9.84740        -0.100120     -0.031655     -0.041454
      0.87921      1.55685      6.75592        -0.347146      0.276199      0.226271
      1.46883     -4.91815      9.84039         0.112134      0.093063     -0.116366
      1.81578     -1.11327      7.49732        -0.204945     -0.240242      0.603434
      1.86417     -0.43121      4.90400        -0.017208     -0.114214     -0.895921
      1.88458     -5.80665      7.37163         0.172161      0.151099     -0.030457
      2.01866     -1.26277     12.17390        -0.188373      0.033818     -0.071773
      2.13396     -0.92664      2.36373         0.229045     -0.134846     -0.961317
      3.39190      1.19636      3.44257         0.680837      0.462857     -0.357365
      3.69668      0.91510      6.66566         0.275798      0.247213      0.124355
      4.52391      3.41849      6.99921         0.008210      0.074329      0.029123
     -4.68679     -1.74685      8.19835         0.232998      0.199861     -0.015349
     -1.93172     -0.21899      8.24223        -0.582373     -0.205322      0.099547
     -1.92472     -0.27409     11.38828         0.059668     -0.222742     -0.247826
     -0.74455      5.08303      6.42126         0.040223      0.506163     -0.176756
     -0.63884      2.01252      6.51893         0.585192     -0.316003     -0.390500
     -0.59933      2.04470      3.38672         0.401354     -0.108624     -0.057881
      0.65548     -1.91973      8.24279         0.519026      0.278417     -0.079266
      0.70662     -1.90958     11.45012         0.098618      0.009323      0.082880
      0.88540     -4.96879      8.33274        -0.471020     -0.486625      0.319634
      2.05982      0.32184      3.37030        -0.405123     -1.044663      2.696462
      4.92677      1.90799      6.49569        -0.237568     -0.251090      0.068962
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75179943 eV

  ML energy  without entropy=     -316.75179943  ML energy(sigma->0) =     -316.75179943

      MLFF:  cpu time      0.0210: real time      0.0223
     LOOP+:  cpu time      0.0210: real time      0.0223
 Finite differences progress:
  Degree of freedom:  25/126
  Displacement:        2/  2
  Total:              50/252
  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

 
 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
 


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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.53474   -22.83974   -12.93561    -5.45320    -1.60742     0.22494
  in kB     -22.96945   -45.48142   -25.75905   -10.85912    -3.20089     0.44793
  external pressure =      -31.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.40 kB
  Total+kin.   -22.969     -45.481     -25.759     -10.859      -3.201       0.448
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.150896     -0.867694     -1.516701
     -3.22917      2.43406      9.31778        -1.876424     -5.810929     -0.826352
      1.30435     -2.44263      4.67861        -0.171963     -0.171834     -0.040288
      0.37187     -2.35379      5.20558        -0.245132      0.393248      0.449907
      1.29827     -2.43113      3.60230         0.154753      0.205136     -0.285744
      2.15768     -2.84909      5.19020         0.393053      0.128417      0.357956
     -5.12978     -1.65336      9.76418         0.028653     -0.034170      0.025771
     -4.28329     -3.29170      7.86731        -0.062361      0.002839     -0.012984
     -3.41999     -0.77117      7.91444         0.022120     -1.234976     -0.543551
     -1.79607      0.15428      9.82600         1.207401     -0.695486      0.420296
     -1.74916      1.38561      2.46678        -0.034649      0.017567     -0.031236
     -1.70967      1.12952      7.37283         0.097889      0.116079      0.056538
     -1.03999      1.90162      4.93680        -0.201920      0.074025      0.099733
     -0.85112      3.56971      6.97328        -0.262563     -0.040685      0.311163
     -0.83506     -1.35652      7.85285        -0.335398      0.285299     -0.018236
     -0.61020     -1.07006     11.90730        -0.013726      0.014503      0.088101
     -3.58018      1.17288      9.17691         0.451201      7.814435      1.240850
      0.69625     -3.47497      7.74305         0.013625     -0.019103     -0.228273
      0.75016      5.64972      6.69801         0.015276     -0.010345      0.000356
      0.78321      1.23474      3.10182        -0.431691      0.365733     -0.382401
      0.87286     -1.81622      9.84740        -0.094809     -0.032047     -0.030573
      0.87921      1.55685      6.75592        -0.340288      0.277609      0.223904
      1.46883     -4.91815      9.84039         0.112494      0.093700     -0.115077
      1.81578     -1.11327      7.49732        -0.200158     -0.239972      0.603238
      1.86417     -0.43121      4.90400        -0.016845     -0.113977     -0.897251
      1.88458     -5.80665      7.37163         0.171560      0.151781     -0.025769
      2.01866     -1.26277     12.17390        -0.135474      0.041960     -0.052605
      2.13396     -0.92664      2.36373         0.230207     -0.136070     -0.966759
      3.39190      1.19636      3.44257         0.679802      0.462528     -0.357410
      3.69668      0.91510      6.66566         0.276969      0.248101      0.124455
      4.52391      3.41849      6.99921         0.012479      0.080329      0.030434
     -4.68679     -1.74685      8.19835         0.500083      0.414878     -0.068884
     -1.93172     -0.21899      8.24223        -0.335660     -0.103366      0.142590
     -1.92472     -0.27409     11.38828         0.062817     -0.214950     -0.268950
     -0.74455      5.08303      6.42126         0.048728      0.504022     -0.152099
     -0.63884      2.01252      6.51893         0.568919     -0.334776     -0.370457
     -0.59933      2.04470      3.38672         0.399021     -0.134525     -0.048090
      0.65548     -1.91973      8.24279         0.501187      0.286771     -0.086255
      0.70662     -1.90958     11.45012         0.076117      0.002176      0.067746
      0.88540     -4.96879      8.33274        -0.470396     -0.486171      0.317571
      2.05982      0.32184      3.37030        -0.403312     -1.045107      2.699000
      4.92677      1.90799      6.49569        -0.240690     -0.254951      0.066340
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.74509978 eV

  ML energy  without entropy=     -316.74509978  ML energy(sigma->0) =     -316.74509978

      MLFF:  cpu time      0.0209: real time      0.0222
     LOOP+:  cpu time      0.0209: real time      0.0222
 Finite differences progress:
  Degree of freedom:  26/126
  Displacement:        1/  2
  Total:              51/252
  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

 
 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
 


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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.44628   -22.66364   -12.98680    -5.29713    -1.72983     0.08095
  in kB     -22.79331   -45.13075   -25.86099   -10.54833    -3.44467     0.16120
  external pressure =      -31.26 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.26 kB
  Total+kin.   -22.793     -45.131     -25.861     -10.548      -3.445       0.161
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.149992     -0.869001     -1.516712
     -3.22917      2.43406      9.31778        -1.882004     -5.823737     -0.823403
      1.30435     -2.44263      4.67861        -0.170473     -0.162988     -0.039031
      0.37187     -2.35379      5.20558        -0.244288      0.391983      0.449561
      1.29827     -2.43113      3.60230         0.154824      0.206728     -0.284424
      2.15768     -2.84909      5.19020         0.391736      0.129910      0.358262
     -5.12978     -1.65336      9.76418         0.014702     -0.030027      0.052835
     -4.28329     -3.29170      7.86731        -0.091160     -0.067433     -0.006473
     -3.41999     -0.79117      7.91444         0.459420     -0.827144     -0.541929
     -1.79607      0.15428      9.82600         1.193039     -0.696886      0.391103
     -1.74916      1.38561      2.46678        -0.040927      0.009991     -0.033685
     -1.70967      1.12952      7.37283         0.052712      0.076270      0.073910
     -1.03999      1.90162      4.93680        -0.205061      0.067402      0.114028
     -0.85112      3.56971      6.97328        -0.264744     -0.050385      0.316316
     -0.83506     -1.35652      7.85285        -0.332016      0.299763     -0.017702
     -0.61020     -1.07006     11.90730        -0.018859      0.017290      0.085598
     -3.58018      1.17288      9.17691         0.470183      7.783178      1.203752
      0.69625     -3.47497      7.74305         0.013969     -0.019965     -0.229540
      0.75016      5.64972      6.69801         0.018960     -0.007232      0.000533
      0.78321      1.23474      3.10182        -0.426695      0.358565     -0.381677
      0.87286     -1.81622      9.84740        -0.095983     -0.031829     -0.032621
      0.87921      1.55685      6.75592        -0.347237      0.276480      0.226513
      1.46883     -4.91815      9.84039         0.112237      0.092829     -0.116108
      1.81578     -1.11327      7.49732        -0.199012     -0.239058      0.602551
      1.86417     -0.43121      4.90400        -0.016748     -0.114848     -0.896422
      1.88458     -5.80665      7.37163         0.172170      0.151187     -0.030123
      2.01866     -1.26277     12.17390        -0.155772      0.049261     -0.059521
      2.13396     -0.92664      2.36373         0.229391     -0.135932     -0.962902
      3.39190      1.19636      3.44257         0.680996      0.461950     -0.357288
      3.69668      0.91510      6.66566         0.276107      0.247342      0.124349
      4.52391      3.41849      6.99921         0.010122      0.078112      0.029987
     -4.68679     -1.74685      8.19835         0.291158      0.192813     -0.019455
     -1.93172     -0.21899      8.24223        -0.463951     -0.192583      0.124964
     -1.92472     -0.27409     11.38828         0.059243     -0.220492     -0.255686
     -0.74455      5.08303      6.42126         0.043809      0.505951     -0.171411
     -0.63884      2.01252      6.51893         0.584595     -0.318206     -0.390360
     -0.59933      2.04470      3.38672         0.401969     -0.101321     -0.060406
      0.65548     -1.91973      8.24279         0.501000      0.286520     -0.086112
      0.70662     -1.90958     11.45012         0.087322      0.004513      0.073597
      0.88540     -4.96879      8.33274        -0.471647     -0.483698      0.318684
      2.05982      0.32184      3.37030        -0.406685     -1.042898      2.697169
      4.92677      1.90799      6.49569        -0.236409     -0.252374      0.069276
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.76573886 eV

  ML energy  without entropy=     -316.76573886  ML energy(sigma->0) =     -316.76573886

      MLFF:  cpu time      0.0211: real time      0.0223
     LOOP+:  cpu time      0.0211: real time      0.0223
 Finite differences progress:
  Degree of freedom:  26/126
  Displacement:        2/  2
  Total:              52/252
  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

 
 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
 


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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.38820   -22.70080   -12.92014    -5.31659    -1.65905     0.14853
  in kB     -22.67765   -45.20474   -25.72825   -10.58708    -3.30372     0.29577
  external pressure =      -31.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.20 kB
  Total+kin.   -22.678     -45.205     -25.728     -10.587      -3.304       0.296
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.150242     -0.868482     -1.516931
     -3.22917      2.43406      9.31778        -1.877677     -5.812485     -0.824632
      1.30435     -2.44263      4.67861        -0.171350     -0.169313     -0.040016
      0.37187     -2.35379      5.20558        -0.244870      0.392921      0.449867
      1.29827     -2.43113      3.60230         0.155158      0.205888     -0.285598
      2.15768     -2.84909      5.19020         0.392881      0.128918      0.358120
     -5.12978     -1.65336      9.76418         0.006318     -0.042022      0.053560
     -4.28329     -3.29170      7.86731        -0.076365     -0.028919     -0.015869
     -3.41999     -0.78117      7.92444         0.232058     -1.033428     -0.617112
     -1.79607      0.15428      9.82600         1.213687     -0.688354      0.417970
     -1.74916      1.38561      2.46678        -0.037865      0.013864     -0.032151
     -1.70967      1.12952      7.37283         0.066759      0.087886      0.062995
     -1.03999      1.90162      4.93680        -0.203734      0.070055      0.106758
     -0.85112      3.56971      6.97328        -0.263845     -0.049439      0.315691
     -0.83506     -1.35652      7.85285        -0.336421      0.293812     -0.023059
     -0.61020     -1.07006     11.90730        -0.012805      0.014371      0.088283
     -3.58018      1.17288      9.17691         0.456003      7.809794      1.227508
      0.69625     -3.47497      7.74305         0.013575     -0.019067     -0.228469
      0.75016      5.64972      6.69801         0.017576     -0.009060      0.002611
      0.78321      1.23474      3.10182        -0.429618      0.362562     -0.381630
      0.87286     -1.81622      9.84740        -0.094844     -0.031862     -0.031388
      0.87921      1.55685      6.75592        -0.344511      0.276272      0.225571
      1.46883     -4.91815      9.84039         0.112459      0.093541     -0.115188
      1.81578     -1.11327      7.49732        -0.199425     -0.239429      0.603427
      1.86417     -0.43121      4.90400        -0.017082     -0.114110     -0.896128
      1.88458     -5.80665      7.37163         0.171392      0.152897     -0.025254
      2.01866     -1.26277     12.17390        -0.133006      0.048643     -0.058222
      2.13396     -0.92664      2.36373         0.228621     -0.134607     -0.961827
      3.39190      1.19636      3.44257         0.680092      0.463010     -0.356734
      3.69668      0.91510      6.66566         0.276634      0.247772      0.124596
      4.52391      3.41849      6.99921         0.012387      0.080163      0.030421
     -4.68679     -1.74685      8.19835         0.369310      0.281180     -0.007092
     -1.93172     -0.21899      8.24223        -0.359034     -0.137162      0.170425
     -1.92472     -0.27409     11.38828         0.060240     -0.215512     -0.272832
     -0.74455      5.08303      6.42126         0.044350      0.506702     -0.172543
     -0.63884      2.01252      6.51893         0.578886     -0.321894     -0.381945
     -0.59933      2.04470      3.38672         0.400774     -0.117964     -0.054890
      0.65548     -1.91973      8.24279         0.500713      0.286657     -0.087041
      0.70662     -1.90958     11.45012         0.075540      0.003010      0.068764
      0.88540     -4.96879      8.33274        -0.469941     -0.486638      0.316375
      2.05982      0.32184      3.37030        -0.404120     -1.045898      2.696007
      4.92677      1.90799      6.49569        -0.238659     -0.254273      0.067602
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75064211 eV

  ML energy  without entropy=     -316.75064211  ML energy(sigma->0) =     -316.75064211

      MLFF:  cpu time      0.0211: real time      0.0222
     LOOP+:  cpu time      0.0211: real time      0.0222
 Finite differences progress:
  Degree of freedom:  27/126
  Displacement:        1/  2
  Total:              53/252
  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

 
 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
 


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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.60155   -22.80073   -13.00430    -5.43635    -1.67683     0.15870
  in kB     -23.10250   -45.40375   -25.89583   -10.82555    -3.33912     0.31602
  external pressure =      -31.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.47 kB
  Total+kin.   -23.103     -45.404     -25.896     -10.826      -3.339       0.316
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.150638     -0.868217     -1.516482
     -3.22917      2.43406      9.31778        -1.880753     -5.822284     -0.825071
      1.30435     -2.44263      4.67861        -0.171078     -0.165447     -0.039293
      0.37187     -2.35379      5.20558        -0.244546      0.392323      0.449614
      1.29827     -2.43113      3.60230         0.154431      0.206010     -0.284580
      2.15768     -2.84909      5.19020         0.391919      0.129438      0.358115
     -5.12978     -1.65336      9.76418         0.036780     -0.022360      0.025150
     -4.28329     -3.29170      7.86731        -0.076915     -0.035134     -0.003580
     -3.41999     -0.78117      7.90444         0.245187     -1.031795     -0.466189
     -1.79607      0.15428      9.82600         1.187002     -0.703760      0.393580
     -1.74916      1.38561      2.46678        -0.037696      0.013704     -0.032763
     -1.70967      1.12952      7.37283         0.083506      0.104218      0.067611
     -1.03999      1.90162      4.93680        -0.203240      0.071383      0.106986
     -0.85112      3.56971      6.97328        -0.263470     -0.041659      0.311810
     -0.83506     -1.35652      7.85285        -0.330863      0.291246     -0.012868
     -0.61020     -1.07006     11.90730        -0.019784      0.017421      0.085415
     -3.58018      1.17288      9.17691         0.465414      7.787986      1.216928
      0.69625     -3.47497      7.74305         0.014024     -0.020008     -0.229351
      0.75016      5.64972      6.69801         0.016660     -0.008509     -0.001731
      0.78321      1.23474      3.10182        -0.428783      0.361752     -0.382443
      0.87286     -1.81622      9.84740        -0.095942     -0.032019     -0.031808
      0.87921      1.55685      6.75592        -0.343036      0.277818      0.224844
      1.46883     -4.91815      9.84039         0.112271      0.092985     -0.115991
      1.81578     -1.11327      7.49732        -0.199749     -0.239598      0.602358
      1.86417     -0.43121      4.90400        -0.016518     -0.114711     -0.897547
      1.88458     -5.80665      7.37163         0.172325      0.150083     -0.030648
      2.01866     -1.26277     12.17390        -0.158282      0.042530     -0.053858
      2.13396     -0.92664      2.36373         0.230965     -0.137386     -0.967816
      3.39190      1.19636      3.44257         0.680702      0.461468     -0.357963
      3.69668      0.91510      6.66566         0.276446      0.247674      0.124207
      4.52391      3.41849      6.99921         0.010229      0.078274      0.030008
     -4.68679     -1.74685      8.19835         0.427673      0.329010     -0.082975
     -1.93172     -0.21899      8.24223        -0.442036     -0.158593      0.096379
     -1.92472     -0.27409     11.38828         0.061799     -0.219907     -0.251858
     -0.74455      5.08303      6.42126         0.048203      0.503296     -0.150986
     -0.63884      2.01252      6.51893         0.574655     -0.331040     -0.378878
     -0.59933      2.04470      3.38672         0.400213     -0.118072     -0.053575
      0.65548     -1.91973      8.24279         0.501478      0.286623     -0.085325
      0.70662     -1.90958     11.45012         0.087869      0.003691      0.072559
      0.88540     -4.96879      8.33274        -0.472095     -0.483240      0.319869
      2.05982      0.32184      3.37030        -0.405846     -1.042137      2.700160
      4.92677      1.90799      6.49569        -0.238479     -0.253058      0.067988
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.76148121 eV

  ML energy  without entropy=     -316.76148121  ML energy(sigma->0) =     -316.76148121

      MLFF:  cpu time      0.0212: real time      0.0221
     LOOP+:  cpu time      0.0212: real time      0.0221
 Finite differences progress:
  Degree of freedom:  27/126
  Displacement:        2/  2
  Total:              54/252
  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

 
 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
 


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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.54691   -22.77577   -13.01679    -5.36844    -1.65212     0.14714
  in kB     -22.99370   -45.35405   -25.92071   -10.69033    -3.28991     0.29301
  external pressure =      -31.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.42 kB
  Total+kin.   -22.994     -45.354     -25.921     -10.690      -3.290       0.293
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.151928     -0.869022     -1.515312
     -3.22917      2.43406      9.31778        -1.875188     -5.842045     -0.824342
      1.30435     -2.44263      4.67861        -0.170318     -0.161707     -0.038484
      0.37187     -2.35379      5.20558        -0.245207      0.394163      0.449965
      1.29827     -2.43113      3.60230         0.154706      0.208043     -0.285776
      2.15768     -2.84909      5.19020         0.393683      0.131257      0.358886
     -5.12978     -1.65336      9.76418         0.024122     -0.030696      0.039706
     -4.28329     -3.29170      7.86731        -0.075934     -0.029635     -0.009245
     -3.41999     -0.78117      7.91444         0.246367     -1.025208     -0.528833
     -1.78607      0.15428      9.82600         1.121483     -0.684457      0.397957
     -1.74916      1.38561      2.46678        -0.037608      0.013772     -0.032503
     -1.70967      1.12952      7.37283         0.071370      0.097717      0.060579
     -1.03999      1.90162      4.93680        -0.203272      0.071795      0.106537
     -0.85112      3.56971      6.97328        -0.262586     -0.042106      0.312974
     -0.83506     -1.35652      7.85285        -0.332602      0.283247     -0.029829
     -0.61020     -1.07006     11.90730        -0.012497      0.006061      0.101594
     -3.58018      1.17288      9.17691         0.480068      7.787022      1.229889
      0.69625     -3.47497      7.74305         0.014843     -0.022083     -0.229489
      0.75016      5.64972      6.69801         0.024832      0.002833     -0.014612
      0.78321      1.23474      3.10182        -0.428704      0.362139     -0.382280
      0.87286     -1.81622      9.84740        -0.092997     -0.034406     -0.031709
      0.87921      1.55685      6.75592        -0.343844      0.277968      0.224218
      1.46883     -4.91815      9.84039         0.112601      0.092426     -0.116430
      1.81578     -1.11327      7.49732        -0.197695     -0.239314      0.601640
      1.86417     -0.43121      4.90400        -0.016397     -0.114899     -0.898204
      1.88458     -5.80665      7.37163         0.166936      0.150323     -0.031518
      2.01866     -1.26277     12.17390        -0.140579      0.046046     -0.053682
      2.13396     -0.92664      2.36373         0.231539     -0.136749     -0.965991
      3.39190      1.19636      3.44257         0.680414      0.461714     -0.357531
      3.69668      0.91510      6.66566         0.277137      0.247581      0.124030
      4.52391      3.41849      6.99921         0.012419      0.076681      0.030563
     -4.68679     -1.74685      8.19835         0.390248      0.300191     -0.044905
     -1.93172     -0.21899      8.24223        -0.375014     -0.139008      0.150644
     -1.92472     -0.27409     11.38828         0.093588     -0.215230     -0.276336
     -0.74455      5.08303      6.42126         0.039550      0.502033     -0.162537
     -0.63884      2.01252      6.51893         0.576788     -0.329871     -0.379154
     -0.59933      2.04470      3.38672         0.400142     -0.119939     -0.053606
      0.65548     -1.91973      8.24279         0.494367      0.291220     -0.083134
      0.70662     -1.90958     11.45012         0.072765      0.008469      0.068321
      0.88540     -4.96879      8.33274        -0.472186     -0.481832      0.319543
      2.05982      0.32184      3.37030        -0.406473     -1.042732      2.699934
      4.92677      1.90799      6.49569        -0.238938     -0.251762      0.068460
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.76804778 eV

  ML energy  without entropy=     -316.76804778  ML energy(sigma->0) =     -316.76804778

      MLFF:  cpu time      0.0201: real time      0.0237
     LOOP+:  cpu time      0.0201: real time      0.0237
 Finite differences progress:
  Degree of freedom:  28/126
  Displacement:        1/  2
  Total:              55/252
  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

 
 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
 


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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.44356   -22.72547   -12.90914    -5.38436    -1.68423     0.16039
  in kB     -22.78789   -45.25387   -25.70634   -10.72202    -3.35385     0.31938
  external pressure =      -31.25 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.25 kB
  Total+kin.   -22.788     -45.254     -25.706     -10.722      -3.354       0.319
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.148930     -0.867670     -1.518115
     -3.22917      2.43406      9.31778        -1.883310     -5.792681     -0.825427
      1.30435     -2.44263      4.67861        -0.172100     -0.173077     -0.040828
      0.37187     -2.35379      5.20558        -0.244206      0.391040      0.449513
      1.29827     -2.43113      3.60230         0.154873      0.203817     -0.284383
      2.15768     -2.84909      5.19020         0.391091      0.127062      0.357340
     -5.12978     -1.65336      9.76418         0.019260     -0.033590      0.038942
     -4.28329     -3.29170      7.86731        -0.077378     -0.034524     -0.010181
     -3.41999     -0.78117      7.91444         0.230955     -1.039571     -0.555516
     -1.80607      0.15428      9.82600         1.278662     -0.708453      0.413653
     -1.74916      1.38561      2.46678        -0.037970      0.013777     -0.032414
     -1.70967      1.12952      7.37283         0.078848      0.094318      0.070070
     -1.03999      1.90162      4.93680        -0.203714      0.069631      0.107232
     -0.85112      3.56971      6.97328        -0.264734     -0.048989      0.314541
     -0.83506     -1.35652      7.85285        -0.334757      0.301820     -0.006061
     -0.61020     -1.07006     11.90730        -0.020247      0.025756      0.072104
     -3.58018      1.17288      9.17691         0.441478      7.811062      1.214546
      0.69625     -3.47497      7.74305         0.012754     -0.017014     -0.228347
      0.75016      5.64972      6.69801         0.009530     -0.020470      0.015624
      0.78321      1.23474      3.10182        -0.429681      0.362165     -0.381794
      0.87286     -1.81622      9.84740        -0.097748     -0.029539     -0.031499
      0.87921      1.55685      6.75592        -0.343709      0.276121      0.226199
      1.46883     -4.91815      9.84039         0.112127      0.094095     -0.114785
      1.81578     -1.11327      7.49732        -0.201474     -0.239720      0.604144
      1.86417     -0.43121      4.90400        -0.017203     -0.113931     -0.895475
      1.88458     -5.80665      7.37163         0.176855      0.152590     -0.024504
      2.01866     -1.26277     12.17390        -0.150747      0.045116     -0.058468
      2.13396     -0.92664      2.36373         0.228072     -0.135243     -0.963649
      3.39190      1.19636      3.44257         0.680413      0.462764     -0.357180
      3.69668      0.91510      6.66566         0.275945      0.247866      0.124772
      4.52391      3.41849      6.99921         0.010166      0.081749      0.029866
     -4.68679     -1.74685      8.19835         0.406185      0.309529     -0.044605
     -1.93172     -0.21899      8.24223        -0.425462     -0.156266      0.117666
     -1.92472     -0.27409     11.38828         0.028569     -0.219801     -0.249314
     -0.74455      5.08303      6.42126         0.052893      0.507916     -0.161045
     -0.63884      2.01252      6.51893         0.576794     -0.323027     -0.381682
     -0.59933      2.04470      3.38672         0.400849     -0.116027     -0.054886
      0.65548     -1.91973      8.24279         0.507864      0.282063     -0.089199
      0.70662     -1.90958     11.45012         0.090811     -0.001818      0.072996
      0.88540     -4.96879      8.33274        -0.469914     -0.487983      0.316770
      2.05982      0.32184      3.37030        -0.403521     -1.045296      2.696238
      4.92677      1.90799      6.49569        -0.238189     -0.255567      0.067140
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.74404427 eV

  ML energy  without entropy=     -316.74404427  ML energy(sigma->0) =     -316.74404427

      MLFF:  cpu time      0.0213: real time      0.0217
     LOOP+:  cpu time      0.0213: real time      0.0217
 Finite differences progress:
  Degree of freedom:  28/126
  Displacement:        2/  2
  Total:              56/252
  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

 
 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
 


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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.47692   -22.77503   -13.14142    -5.40522    -1.66048     0.17396
  in kB     -22.85433   -45.35256   -26.16889   -10.76356    -3.30656     0.34642
  external pressure =      -31.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.46 kB
  Total+kin.   -22.854     -45.353     -26.169     -10.764      -3.307       0.346
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.150255     -0.867085     -1.517469
     -3.22917      2.43406      9.31778        -1.881683     -5.789093     -0.825726
      1.30435     -2.44263      4.67861        -0.172377     -0.173854     -0.040339
      0.37187     -2.35379      5.20558        -0.243814      0.392330      0.449086
      1.29827     -2.43113      3.60230         0.154528      0.204863     -0.283343
      2.15768     -2.84909      5.19020         0.391593      0.127999      0.357410
     -5.12978     -1.65336      9.76418         0.023044     -0.031777      0.039424
     -4.28329     -3.29170      7.86731        -0.076353     -0.030448     -0.009737
     -3.41999     -0.78117      7.91444         0.246381     -1.031644     -0.534415
     -1.79607      0.16428      9.82600         1.212416     -0.796136      0.426095
     -1.74916      1.38561      2.46678        -0.037850      0.014315     -0.032462
     -1.70967      1.12952      7.37283         0.075615      0.096944      0.053388
     -1.03999      1.90162      4.93680        -0.202820      0.071898      0.105132
     -0.85112      3.56971      6.97328        -0.262267     -0.042430      0.312948
     -0.83506     -1.35652      7.85285        -0.344559      0.296636     -0.004353
     -0.61020     -1.07006     11.90730        -0.024964      0.017040      0.075424
     -3.58018      1.17288      9.17691         0.440918      7.791495      1.215973
      0.69625     -3.47497      7.74305         0.012081     -0.015989     -0.228213
      0.75016      5.64972      6.69801         0.031084     -0.005818     -0.010965
      0.78321      1.23474      3.10182        -0.429171      0.362423     -0.382131
      0.87286     -1.81622      9.84740        -0.098178     -0.030397     -0.031181
      0.87921      1.55685      6.75592        -0.342527      0.277026      0.224854
      1.46883     -4.91815      9.84039         0.111816      0.094375     -0.113713
      1.81578     -1.11327      7.49732        -0.202234     -0.239974      0.604021
      1.86417     -0.43121      4.90400        -0.016676     -0.113794     -0.896677
      1.88458     -5.80665      7.37163         0.167976      0.152087     -0.012537
      2.01866     -1.26277     12.17390        -0.146438      0.045803     -0.056069
      2.13396     -0.92664      2.36373         0.231970     -0.136208     -0.966161
      3.39190      1.19636      3.44257         0.679076      0.461996     -0.357185
      3.69668      0.91510      6.66566         0.276555      0.248061      0.124555
      4.52391      3.41849      6.99921         0.010313      0.081995      0.030142
     -4.68679     -1.74685      8.19835         0.394106      0.301031     -0.043740
     -1.93172     -0.21899      8.24223        -0.392211     -0.109379      0.173807
     -1.92472     -0.27409     11.38828         0.063840     -0.168000     -0.316469
     -0.74455      5.08303      6.42126         0.037729      0.500838     -0.162839
     -0.63884      2.01252      6.51893         0.572706     -0.330826     -0.377238
     -0.59933      2.04470      3.38672         0.400188     -0.119590     -0.053286
      0.65548     -1.91973      8.24279         0.511197      0.282103     -0.086402
      0.70662     -1.90958     11.45012         0.089207     -0.001044      0.069913
      0.88540     -4.96879      8.33274        -0.467011     -0.489383      0.314769
      2.05982      0.32184      3.37030        -0.404885     -1.042696      2.698793
      4.92677      1.90799      6.49569        -0.238066     -0.255694      0.066917
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.74897895 eV

  ML energy  without entropy=     -316.74897895  ML energy(sigma->0) =     -316.74897895

      MLFF:  cpu time      0.0216: real time      0.0219
     LOOP+:  cpu time      0.0216: real time      0.0219
 Finite differences progress:
  Degree of freedom:  29/126
  Displacement:        1/  2
  Total:              57/252
  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

 
 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
 


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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.51117   -22.72875   -12.78095    -5.34766    -1.67560     0.13348
  in kB     -22.92253   -45.26040   -25.45106   -10.64895    -3.33666     0.26581
  external pressure =      -31.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.21 kB
  Total+kin.   -22.923     -45.260     -25.451     -10.649      -3.337       0.266
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.150621     -0.869608     -1.515952
     -3.22917      2.43406      9.31778        -1.876954     -5.845504     -0.824083
      1.30435     -2.44263      4.67861        -0.170046     -0.160936     -0.038973
      0.37187     -2.35379      5.20558        -0.245590      0.392924      0.450377
      1.29827     -2.43113      3.60230         0.155058      0.207045     -0.286804
      2.15768     -2.84909      5.19020         0.393220      0.130355      0.358834
     -5.12978     -1.65336      9.76418         0.020357     -0.032477      0.039211
     -4.28329     -3.29170      7.86731        -0.076957     -0.033698     -0.009690
     -3.41999     -0.78117      7.91444         0.230894     -1.033045     -0.549820
     -1.79607      0.14428      9.82600         1.188417     -0.597782      0.385256
     -1.74916      1.38561      2.46678        -0.037727      0.013232     -0.032456
     -1.70967      1.12952      7.37283         0.074629      0.095143      0.077136
     -1.03999      1.90162      4.93680        -0.204163      0.069533      0.108627
     -0.85112      3.56971      6.97328        -0.265055     -0.048667      0.314578
     -0.83506     -1.35652      7.85285        -0.322611      0.288435     -0.031672
     -0.61020     -1.07006     11.90730        -0.007667      0.014868      0.098280
     -3.58018      1.17288      9.17691         0.480419      7.806078      1.228438
      0.69625     -3.47497      7.74305         0.015522     -0.023113     -0.229625
      0.75016      5.64972      6.69801         0.003135     -0.011704      0.011944
      0.78321      1.23474      3.10182        -0.429216      0.361879     -0.381944
      0.87286     -1.81622      9.84740        -0.092606     -0.033483     -0.032019
      0.87921      1.55685      6.75592        -0.345018      0.277055      0.225565
      1.46883     -4.91815      9.84039         0.112913      0.092146     -0.117500
      1.81578     -1.11327      7.49732        -0.196924     -0.239055      0.601768
      1.86417     -0.43121      4.90400        -0.016919     -0.115026     -0.896997
      1.88458     -5.80665      7.37163         0.175763      0.150830     -0.043399
      2.01866     -1.26277     12.17390        -0.144875      0.045356     -0.056077
      2.13396     -0.92664      2.36373         0.227630     -0.135786     -0.963482
      3.39190      1.19636      3.44257         0.681747      0.462480     -0.357519
      3.69668      0.91510      6.66566         0.276522      0.247384      0.124250
      4.52391      3.41849      6.99921         0.012271      0.076444      0.030285
     -4.68679     -1.74685      8.19835         0.402331      0.308706     -0.045743
     -1.93172     -0.21899      8.24223        -0.408512     -0.185484      0.093702
     -1.92472     -0.27409     11.38828         0.058128     -0.266674     -0.208002
     -0.74455      5.08303      6.42126         0.054740      0.509139     -0.160740
     -0.63884      2.01252      6.51893         0.580852     -0.322077     -0.383585
     -0.59933      2.04470      3.38672         0.400802     -0.116381     -0.055199
      0.65548     -1.91973      8.24279         0.491019      0.291167     -0.085984
      0.70662     -1.90958     11.45012         0.074339      0.007697      0.071436
      0.88540     -4.96879      8.33274        -0.475085     -0.480433      0.321522
      2.05982      0.32184      3.37030        -0.405100     -1.045330      2.697378
      4.92677      1.90799      6.49569        -0.239060     -0.251633      0.068680
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.76290717 eV

  ML energy  without entropy=     -316.76290717  ML energy(sigma->0) =     -316.76290717

      MLFF:  cpu time      0.0211: real time      0.0222
     LOOP+:  cpu time      0.0211: real time      0.0222
 Finite differences progress:
  Degree of freedom:  29/126
  Displacement:        2/  2
  Total:              58/252
  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

 
 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
 


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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.50718   -22.73064   -12.88416    -5.34088    -1.89129     0.09848
  in kB     -22.91457   -45.26418   -25.65659   -10.63546    -3.76617     0.19611
  external pressure =      -31.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.28 kB
  Total+kin.   -22.915     -45.264     -25.657     -10.635      -3.766       0.196
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.148273     -0.868424     -1.517444
     -3.22917      2.43406      9.31778        -1.880138     -5.822715     -0.821800
      1.30435     -2.44263      4.67861        -0.170238     -0.165456     -0.039785
      0.37187     -2.35379      5.20558        -0.244847      0.392987      0.449982
      1.29827     -2.43113      3.60230         0.154988      0.207077     -0.285466
      2.15768     -2.84909      5.19020         0.392641      0.130039      0.358695
     -5.12978     -1.65336      9.76418         0.021896     -0.031896      0.034906
     -4.28329     -3.29170      7.86731        -0.075258     -0.029191     -0.009772
     -3.41999     -0.78117      7.91444         0.264749     -1.017890     -0.529907
     -1.79607      0.15428      9.83600         1.193499     -0.671417     -0.140058
     -1.74916      1.38561      2.46678        -0.037259      0.013772     -0.031692
     -1.70967      1.12952      7.37283         0.067908      0.075866      0.096072
     -1.03999      1.90162      4.93680        -0.204774      0.069026      0.112087
     -0.85112      3.56971      6.97328        -0.266856     -0.053675      0.314210
     -0.83506     -1.35652      7.85285        -0.355349      0.315635     -0.001674
     -0.61020     -1.07006     11.90730         0.007506     -0.005334      0.105241
     -3.58018      1.17288      9.17691         0.472818      7.793508      1.215624
      0.69625     -3.47497      7.74305         0.009350     -0.010040     -0.228979
      0.75016      5.64972      6.69801        -0.009997     -0.028650      0.012275
      0.78321      1.23474      3.10182        -0.430124      0.362706     -0.381661
      0.87286     -1.81622      9.84740        -0.094914     -0.032186     -0.037239
      0.87921      1.55685      6.75592        -0.348007      0.275933      0.226066
      1.46883     -4.91815      9.84039         0.111704      0.095367     -0.109417
      1.81578     -1.11327      7.49732        -0.203756     -0.239338      0.603444
      1.86417     -0.43121      4.90400        -0.017621     -0.114455     -0.895678
      1.88458     -5.80665      7.37163         0.158681      0.173283      0.009194
      2.01866     -1.26277     12.17390        -0.136736      0.046083     -0.054602
      2.13396     -0.92664      2.36373         0.226097     -0.135985     -0.963821
      3.39190      1.19636      3.44257         0.674817      0.462711     -0.355506
      3.69668      0.91510      6.66566         0.275628      0.247215      0.125028
      4.52391      3.41849      6.99921         0.013606      0.074780      0.030187
     -4.68679     -1.74685      8.19835         0.382644      0.295861     -0.039671
     -1.93172     -0.21899      8.24223        -0.391729     -0.107775      0.323019
     -1.92472     -0.27409     11.38828         0.048615     -0.273548     -0.035847
     -0.74455      5.08303      6.42126         0.061658      0.513090     -0.156424
     -0.63884      2.01252      6.51893         0.590826     -0.311784     -0.389768
     -0.59933      2.04470      3.38672         0.400661     -0.119186     -0.056251
      0.65548     -1.91973      8.24279         0.519318      0.276751     -0.079933
      0.70662     -1.90958     11.45012         0.063157      0.013462      0.077319
      0.88540     -4.96879      8.33274        -0.456678     -0.499638      0.306950
      2.05982      0.32184      3.37030        -0.401429     -1.044452      2.696489
      4.92677      1.90799      6.49569        -0.238782     -0.252115      0.065604
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75776871 eV

  ML energy  without entropy=     -316.75776871  ML energy(sigma->0) =     -316.75776871

      MLFF:  cpu time      0.0298: real time      0.0354
     LOOP+:  cpu time      0.0298: real time      0.0354
 Finite differences progress:
  Degree of freedom:  30/126
  Displacement:        1/  2
  Total:              59/252
  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

 
 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
 


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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.48251   -22.76627   -13.00190    -5.40974    -1.44576     0.20833
  in kB     -22.86545   -45.33513   -25.89105   -10.77256    -2.87899     0.41485
  external pressure =      -31.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.36 kB
  Total+kin.   -22.865     -45.335     -25.891     -10.773      -2.879       0.415
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.152604     -0.868262     -1.515981
     -3.22917      2.43406      9.31778        -1.878319     -5.812028     -0.827894
      1.30435     -2.44263      4.67861        -0.172179     -0.169276     -0.039524
      0.37187     -2.35379      5.20558        -0.244575      0.392256      0.449502
      1.29827     -2.43113      3.60230         0.154596      0.204831     -0.284712
      2.15768     -2.84909      5.19020         0.392161      0.128322      0.357538
     -5.12978     -1.65336      9.76418         0.021494     -0.032352      0.043740
     -4.28329     -3.29170      7.86731        -0.078065     -0.034977     -0.009660
     -3.41999     -0.78117      7.91444         0.212154     -1.047077     -0.554291
     -1.79607      0.15428      9.81600         1.209190     -0.712260      0.950108
     -1.74916      1.38561      2.46678        -0.038318      0.013780     -0.033226
     -1.70967      1.12952      7.37283         0.082490      0.116759      0.033841
     -1.03999      1.90162      4.93680        -0.202203      0.072417      0.101642
     -0.85112      3.56971      6.97328        -0.260444     -0.037377      0.313298
     -0.83506     -1.35652      7.85285        -0.311562      0.269009     -0.034281
     -0.61020     -1.07006     11.90730        -0.039843      0.036896      0.068501
     -3.58018      1.17288      9.17691         0.449491      7.803564      1.229139
      0.69625     -3.47497      7.74305         0.018259     -0.029049     -0.228840
      0.75016      5.64972      6.69801         0.044016      0.010893     -0.011438
      0.78321      1.23474      3.10182        -0.428264      0.361596     -0.382420
      0.87286     -1.81622      9.84740        -0.095905     -0.031658     -0.025961
      0.87921      1.55685      6.75592        -0.339493      0.278166      0.224349
      1.46883     -4.91815      9.84039         0.113026      0.091153     -0.121784
      1.81578     -1.11327      7.49732        -0.195387     -0.239687      0.602347
      1.86417     -0.43121      4.90400        -0.015975     -0.114375     -0.898001
      1.88458     -5.80665      7.37163         0.184870      0.130151     -0.064432
      2.01866     -1.26277     12.17390        -0.154584      0.045083     -0.057552
      2.13396     -0.92664      2.36373         0.233514     -0.136000     -0.965823
      3.39190      1.19636      3.44257         0.685968      0.461764     -0.359191
      3.69668      0.91510      6.66566         0.277451      0.248229      0.123780
      4.52391      3.41849      6.99921         0.008986      0.083645      0.030240
     -4.68679     -1.74685      8.19835         0.413927      0.313968     -0.049833
     -1.93172     -0.21899      8.24223        -0.410422     -0.191191     -0.069439
     -1.92472     -0.27409     11.38828         0.071935     -0.166491     -0.473905
     -0.74455      5.08303      6.42126         0.030883      0.496889     -0.167147
     -0.63884      2.01252      6.51893         0.562586     -0.341287     -0.370953
     -0.59933      2.04470      3.38672         0.400328     -0.116781     -0.052205
      0.65548     -1.91973      8.24279         0.482720      0.296573     -0.092494
      0.70662     -1.90958     11.45012         0.100273     -0.006742      0.064081
      0.88540     -4.96879      8.33274        -0.485304     -0.470302      0.329236
      2.05982      0.32184      3.37030        -0.408530     -1.043565      2.699676
      4.92677      1.90799      6.49569        -0.238344     -0.255210      0.069965
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.74965886 eV

  ML energy  without entropy=     -316.74965886  ML energy(sigma->0) =     -316.74965886

      MLFF:  cpu time      0.0286: real time      0.0289
     LOOP+:  cpu time      0.0285: real time      0.0289
 Finite differences progress:
  Degree of freedom:  30/126
  Displacement:        2/  2
  Total:              60/252
  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

 
 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
 


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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.52445   -22.73854   -12.94053    -5.15811    -1.53095     0.15320
  in kB     -22.94897   -45.27991   -25.76884   -10.27149    -3.04863     0.30507
  external pressure =      -31.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.33 kB
  Total+kin.   -22.949     -45.280     -25.769     -10.271      -3.049       0.305
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.164748     -0.874497     -1.517253
     -3.22917      2.43406      9.31778        -1.879355     -5.817382     -0.824917
      1.30435     -2.44263      4.67861        -0.171293     -0.166949     -0.040692
      0.37187     -2.35379      5.20558        -0.244677      0.392602      0.449895
      1.29827     -2.43113      3.60230         0.154859      0.206203     -0.285060
      2.15768     -2.84909      5.19020         0.392438      0.129137      0.358141
     -5.12978     -1.65336      9.76418         0.020808     -0.030302      0.041126
     -4.28329     -3.29170      7.86731        -0.073342     -0.005234     -0.003622
     -3.41999     -0.78117      7.91444         0.239767     -1.029269     -0.542191
     -1.79607      0.15428      9.82600         1.200407     -0.696198      0.406255
     -1.73916      1.38561      2.46678        -0.427560     -0.009299     -0.284365
     -1.70967      1.12952      7.37283         0.074369      0.095371      0.067341
     -1.03999      1.90162      4.93680        -0.204738      0.074355      0.126858
     -0.85112      3.56971      6.97328        -0.263153     -0.044669      0.315558
     -0.83506     -1.35652      7.85285        -0.332870      0.292341     -0.017446
     -0.61020     -1.07006     11.90730        -0.014545      0.012394      0.086731
     -3.58018      1.17288      9.17691         0.460811      7.798933      1.222206
      0.69625     -3.47497      7.74305         0.015073     -0.020398     -0.226906
      0.75016      5.64972      6.69801         0.018136     -0.008701      0.000849
      0.78321      1.23474      3.10182        -0.387384      0.351784     -0.369110
      0.87286     -1.81622      9.84740        -0.095598     -0.034054     -0.028992
      0.87921      1.55685      6.75592        -0.337102      0.275075      0.227053
      1.46883     -4.91815      9.84039         0.112600      0.089427     -0.095627
      1.81578     -1.11327      7.49732        -0.196916     -0.236596      0.602009
      1.86417     -0.43121      4.90400        -0.012661     -0.115428     -0.889303
      1.88458     -5.80665      7.37163         0.171447      0.152343     -0.025687
      2.01866     -1.26277     12.17390        -0.149711      0.045078     -0.057925
      2.13396     -0.92664      2.36373         0.232206     -0.139660     -0.966178
      3.39190      1.19636      3.44257         0.688913      0.463361     -0.355225
      3.69668      0.91510      6.66566         0.313362      0.256414      0.136115
      4.52391      3.41849      6.99921         0.019800      0.050068      0.036308
     -4.68679     -1.74685      8.19835         0.404044      0.292246     -0.045370
     -1.93172     -0.21899      8.24223        -0.401159     -0.148230      0.132864
     -1.92472     -0.27409     11.38828         0.059910     -0.217261     -0.263411
     -0.74455      5.08303      6.42126         0.044477      0.505678     -0.161945
     -0.63884      2.01252      6.51893         0.574255     -0.326171     -0.389895
     -0.59933      2.04470      3.38672         0.553379     -0.046237      0.045689
      0.65548     -1.91973      8.24279         0.499386      0.286765     -0.087281
      0.70662     -1.90958     11.45012         0.085630      0.017835      0.068632
      0.88540     -4.96879      8.33274        -0.475512     -0.486285      0.308561
      2.05982      0.32184      3.37030        -0.422563     -1.031076      2.693028
      4.92677      1.90799      6.49569        -0.081189     -0.303513      0.153181
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75411054 eV

  ML energy  without entropy=     -316.75411054  ML energy(sigma->0) =     -316.75411054

      MLFF:  cpu time      0.0281: real time      0.0285
     LOOP+:  cpu time      0.0281: real time      0.0285
 Finite differences progress:
  Degree of freedom:  31/126
  Displacement:        1/  2
  Total:              61/252
  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

 
 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
 


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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.45575   -22.75771   -12.97195    -5.59468    -1.80450     0.16496
  in kB     -22.81216   -45.31807   -25.83142   -11.14085    -3.59335     0.32848
  external pressure =      -31.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.32 kB
  Total+kin.   -22.812     -45.318     -25.831     -11.141      -3.593       0.328
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.136096     -0.862196     -1.516181
     -3.22917      2.43406      9.31778        -1.879040     -5.817285     -0.824770
      1.30435     -2.44263      4.67861        -0.171126     -0.167790     -0.038618
      0.37187     -2.35379      5.20558        -0.244744      0.392642      0.449586
      1.29827     -2.43113      3.60230         0.154727      0.205684     -0.285116
      2.15768     -2.84909      5.19020         0.392364      0.129218      0.358095
     -5.12978     -1.65336      9.76418         0.022559     -0.033959      0.037515
     -4.28329     -3.29170      7.86731        -0.080116     -0.058989     -0.015744
     -3.41999     -0.78117      7.91444         0.237505     -1.035549     -0.542022
     -1.79607      0.15428      9.82600         1.200045     -0.696075      0.405197
     -1.75916      1.38561      2.46678         0.353950      0.029348      0.219991
     -1.70967      1.12952      7.37283         0.075919      0.096761      0.063184
     -1.03999      1.90162      4.93680        -0.202343      0.067090      0.086687
     -0.85112      3.56971      6.97328        -0.264160     -0.046431      0.311942
     -0.83506     -1.35652      7.85285        -0.334341      0.292685     -0.018475
     -0.61020     -1.07006     11.90730        -0.018065      0.019391      0.086969
     -3.58018      1.17288      9.17691         0.460545      7.798697      1.222299
      0.69625     -3.47497      7.74305         0.012539     -0.018703     -0.230897
      0.75016      5.64972      6.69801         0.016110     -0.008876      0.000039
      0.78321      1.23474      3.10182        -0.470373      0.372441     -0.394721
      0.87286     -1.81622      9.84740        -0.095194     -0.029823     -0.034213
      0.87921      1.55685      6.75592        -0.350458      0.279010      0.223361
      1.46883     -4.91815      9.84039         0.112213      0.097092     -0.135384
      1.81578     -1.11327      7.49732        -0.202245     -0.242438      0.603783
      1.86417     -0.43121      4.90400        -0.020938     -0.113407     -0.904366
      1.88458     -5.80665      7.37163         0.172265      0.150646     -0.030198
      2.01866     -1.26277     12.17390        -0.141600      0.046093     -0.054220
      2.13396     -0.92664      2.36373         0.227397     -0.132334     -0.963464
      3.39190      1.19636      3.44257         0.671898      0.461121     -0.359472
      3.69668      0.91510      6.66566         0.239073      0.238850      0.112495
      4.52391      3.41849      6.99921         0.002854      0.108405      0.024045
     -4.68679     -1.74685      8.19835         0.392442      0.317564     -0.044124
     -1.93172     -0.21899      8.24223        -0.399435     -0.147407      0.134503
     -1.92472     -0.27409     11.38828         0.062096     -0.218149     -0.261301
     -0.74455      5.08303      6.42126         0.048049      0.504341     -0.161607
     -0.63884      2.01252      6.51893         0.579278     -0.326787     -0.370850
     -0.59933      2.04470      3.38672         0.252625     -0.185685     -0.148402
      0.65548     -1.91973      8.24279         0.502747      0.286567     -0.085116
      0.70662     -1.90958     11.45012         0.077836     -0.011116      0.072714
      0.88540     -4.96879      8.33274        -0.466564     -0.483594      0.327643
      2.05982      0.32184      3.37030        -0.387414     -1.056938      2.703122
      4.92677      1.90799      6.49569        -0.402785     -0.200114     -0.023908
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75485974 eV

  ML energy  without entropy=     -316.75485974  ML energy(sigma->0) =     -316.75485974

      MLFF:  cpu time      0.0230: real time      0.0234
     LOOP+:  cpu time      0.0230: real time      0.0234
 Finite differences progress:
  Degree of freedom:  31/126
  Displacement:        2/  2
  Total:              62/252
  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

 
 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
 


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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.32590   -22.63352   -12.85701    -5.36323    -1.64872     0.27593
  in kB     -22.55360   -45.07077   -25.60254   -10.67996    -3.28314     0.54947
  external pressure =      -31.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.08 kB
  Total+kin.   -22.554     -45.071     -25.603     -10.680      -3.283       0.549
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.152570     -0.868501     -1.516530
     -3.22917      2.43406      9.31778        -1.879186     -5.817319     -0.824877
      1.30435     -2.44263      4.67861        -0.171246     -0.167850     -0.039588
      0.37187     -2.35379      5.20558        -0.244660      0.392667      0.449547
      1.29827     -2.43113      3.60230         0.154710      0.206131     -0.285116
      2.15768     -2.84909      5.19020         0.392536      0.129153      0.358182
     -5.12978     -1.65336      9.76418         0.020772     -0.030570      0.042625
     -4.28329     -3.29170      7.86731        -0.064121     -0.011073     -0.000628
     -3.41999     -0.78117      7.91444         0.240703     -1.028621     -0.542022
     -1.79607      0.15428      9.82600         1.200223     -0.695591      0.405722
     -1.74916      1.39561      2.46678        -0.057546     -0.115488     -0.054901
     -1.70967      1.12952      7.37283         0.074655      0.095624      0.065836
     -1.03999      1.90162      4.93680        -0.202267      0.065296      0.109841
     -0.85112      3.56971      6.97328        -0.263855     -0.044940      0.314531
     -0.83506     -1.35652      7.85285        -0.333374      0.292914     -0.018652
     -0.61020     -1.07006     11.90730        -0.018732      0.019339      0.086901
     -3.58018      1.17288      9.17691         0.460593      7.798942      1.222344
      0.69625     -3.47497      7.74305         0.013720     -0.019094     -0.229658
      0.75016      5.64972      6.69801         0.016885     -0.008296      0.001146
      0.78321      1.23474      3.10182        -0.437260      0.357270     -0.384549
      0.87286     -1.81622      9.84740        -0.094987     -0.030516     -0.035017
      0.87921      1.55685      6.75592        -0.341695      0.276240      0.225386
      1.46883     -4.91815      9.84039         0.110978      0.087930     -0.118329
      1.81578     -1.11327      7.49732        -0.198401     -0.238868      0.602162
      1.86417     -0.43121      4.90400        -0.016583     -0.113989     -0.896604
      1.88458     -5.80665      7.37163         0.172178      0.150984     -0.028477
      2.01866     -1.26277     12.17390        -0.145689      0.047953     -0.056179
      2.13396     -0.92664      2.36373         0.228928     -0.136015     -0.964358
      3.39190      1.19636      3.44257         0.678952      0.461719     -0.357423
      3.69668      0.91510      6.66566         0.288901      0.244055      0.127956
      4.52391      3.41849      6.99921        -0.004267      0.096713      0.022177
     -4.68679     -1.74685      8.19835         0.401784      0.292336     -0.047898
     -1.93172     -0.21899      8.24223        -0.402033     -0.148973      0.133536
     -1.92472     -0.27409     11.38828         0.062555     -0.218921     -0.262185
     -0.74455      5.08303      6.42126         0.046661      0.503786     -0.164895
     -0.63884      2.01252      6.51893         0.576299     -0.326156     -0.382715
     -0.59933      2.04470      3.38672         0.473350     -0.046890      0.003583
      0.65548     -1.91973      8.24279         0.500562      0.285628     -0.083451
      0.70662     -1.90958     11.45012         0.080538     -0.007587      0.074480
      0.88540     -4.96879      8.33274        -0.470132     -0.483986      0.319251
      2.05982      0.32184      3.37030        -0.402545     -1.044249      2.698597
      4.92677      1.90799      6.49569        -0.295331     -0.201186      0.030251
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75592950 eV

  ML energy  without entropy=     -316.75592950  ML energy(sigma->0) =     -316.75592950

      MLFF:  cpu time      0.0195: real time      0.0283
     LOOP+:  cpu time      0.0195: real time      0.0283
 Finite differences progress:
  Degree of freedom:  32/126
  Displacement:        1/  2
  Total:              63/252
  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

 
 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
 


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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.65995   -22.87020   -13.06438    -5.38887    -1.68708     0.03343
  in kB     -23.21879   -45.54208   -26.01548   -10.73102    -3.35953     0.06656
  external pressure =      -31.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.59 kB
  Total+kin.   -23.219     -45.542     -26.015     -10.731      -3.360       0.067
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.148380     -0.868243     -1.516869
     -3.22917      2.43406      9.31778        -1.879209     -5.817347     -0.824809
      1.30435     -2.44263      4.67861        -0.171179     -0.166915     -0.039720
      0.37187     -2.35379      5.20558        -0.244755      0.392573      0.449936
      1.29827     -2.43113      3.60230         0.154882      0.205756     -0.285057
      2.15768     -2.84909      5.19020         0.392262      0.129203      0.358052
     -5.12978     -1.65336      9.76418         0.022595     -0.033691      0.036027
     -4.28329     -3.29170      7.86731        -0.088942     -0.052902     -0.018688
     -3.41999     -0.78117      7.91444         0.236568     -1.036198     -0.542183
     -1.79607      0.15428      9.82600         1.200228     -0.696674      0.405730
     -1.74916      1.37561      2.46678        -0.018895      0.144071     -0.010777
     -1.70967      1.12952      7.37283         0.075635      0.096514      0.064694
     -1.03999      1.90162      4.93680        -0.204732      0.076131      0.103839
     -0.85112      3.56971      6.97328        -0.263456     -0.046164      0.312958
     -0.83506     -1.35652      7.85285        -0.333830      0.292114     -0.017272
     -0.61020     -1.07006     11.90730        -0.013875      0.012443      0.086790
     -3.58018      1.17288      9.17691         0.460767      7.798697      1.222164
      0.69625     -3.47497      7.74305         0.013890     -0.020014     -0.228136
      0.75016      5.64972      6.69801         0.017354     -0.009274     -0.000250
      0.78321      1.23474      3.10182        -0.421198      0.367116     -0.379543
      0.87286     -1.81622      9.84740        -0.095802     -0.033367     -0.028191
      0.87921      1.55685      6.75592        -0.345828      0.277847      0.225014
      1.46883     -4.91815      9.84039         0.113771      0.098598     -0.112795
      1.81578     -1.11327      7.49732        -0.200752     -0.240139      0.603612
      1.86417     -0.43121      4.90400        -0.017013     -0.114793     -0.897077
      1.88458     -5.80665      7.37163         0.171528      0.152008     -0.027411
      2.01866     -1.26277     12.17390        -0.145623      0.043191     -0.055966
      2.13396     -0.92664      2.36373         0.230652     -0.135947     -0.965270
      3.39190      1.19636      3.44257         0.681834      0.462766     -0.357261
      3.69668      0.91510      6.66566         0.264173      0.251437      0.120852
      4.52391      3.41849      6.99921         0.026604      0.061814      0.038189
     -4.68679     -1.74685      8.19835         0.394722      0.317447     -0.041628
     -1.93172     -0.21899      8.24223        -0.398578     -0.146674      0.133833
     -1.92472     -0.27409     11.38828         0.059498     -0.216505     -0.262535
     -0.74455      5.08303      6.42126         0.045877      0.506218     -0.158690
     -0.63884      2.01252      6.51893         0.577221     -0.326812     -0.377991
     -0.59933      2.04470      3.38672         0.329151     -0.189629     -0.110916
      0.65548     -1.91973      8.24279         0.501557      0.287695     -0.088925
      0.70662     -1.90958     11.45012         0.082918      0.014334      0.066886
      0.88540     -4.96879      8.33274        -0.471926     -0.485901      0.316904
      2.05982      0.32184      3.37030        -0.407373     -1.043861      2.697567
      4.92677      1.90799      6.49569        -0.182342     -0.306922      0.104912
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75565056 eV

  ML energy  without entropy=     -316.75565056  ML energy(sigma->0) =     -316.75565056

      MLFF:  cpu time      0.0206: real time      0.0215
     LOOP+:  cpu time      0.0206: real time      0.0215
 Finite differences progress:
  Degree of freedom:  32/126
  Displacement:        2/  2
  Total:              64/252
  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

 
 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
 


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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.49666   -22.73495   -12.94137    -5.23061    -1.53214     0.16685
  in kB     -22.89363   -45.27276   -25.77052   -10.41587    -3.05099     0.33226
  external pressure =      -31.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.31 kB
  Total+kin.   -22.894     -45.273     -25.771     -10.416      -3.051       0.332
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.157027     -0.870075     -1.516827
     -3.22917      2.43406      9.31778        -1.879143     -5.817376     -0.825164
      1.30435     -2.44263      4.67861        -0.171330     -0.167330     -0.039948
      0.37187     -2.35379      5.20558        -0.244734      0.392735      0.449872
      1.29827     -2.43113      3.60230         0.154804      0.206003     -0.285007
      2.15768     -2.84909      5.19020         0.392446      0.129155      0.358042
     -5.12978     -1.65336      9.76418         0.021468     -0.030655      0.040094
     -4.28329     -3.29170      7.86731        -0.072640     -0.020812     -0.014252
     -3.41999     -0.78117      7.91444         0.238921     -1.031190     -0.541799
     -1.79607      0.15428      9.82600         1.200181     -0.696143      0.406493
     -1.74916      1.38561      2.47678        -0.290127     -0.010181     -0.275674
     -1.70967      1.12952      7.37283         0.073684      0.094176      0.069178
     -1.03999      1.90162      4.93680        -0.189372      0.078425      0.145960
     -0.85112      3.56971      6.97328        -0.263482     -0.041709      0.317496
     -0.83506     -1.35652      7.85285        -0.333078      0.291696     -0.017280
     -0.61020     -1.07006     11.90730        -0.015994      0.015116      0.087169
     -3.58018      1.17288      9.17691         0.460461      7.798840      1.222619
      0.69625     -3.47497      7.74305         0.015324     -0.023258     -0.224784
      0.75016      5.64972      6.69801         0.017758     -0.007957      0.001101
      0.78321      1.23474      3.10182        -0.413078      0.358752     -0.384617
      0.87286     -1.81622      9.84740        -0.095227     -0.033347     -0.030841
      0.87921      1.55685      6.75592        -0.337564      0.275160      0.228589
      1.46883     -4.91815      9.84039         0.127204      0.085794     -0.078175
      1.81578     -1.11327      7.49732        -0.198589     -0.239091      0.602808
      1.86417     -0.43121      4.90400        -0.014651     -0.114729     -0.894979
      1.88458     -5.80665      7.37163         0.170865      0.153698     -0.023676
      2.01866     -1.26277     12.17390        -0.147529      0.045645     -0.057079
      2.13396     -0.92664      2.36373         0.230782     -0.136830     -0.965108
      3.39190      1.19636      3.44257         0.687331      0.464385     -0.354334
      3.69668      0.91510      6.66566         0.293059      0.251287      0.121552
      4.52391      3.41849      6.99921         0.015745      0.069583      0.025076
     -4.68679     -1.74685      8.19835         0.400677      0.297870     -0.044703
     -1.93172     -0.21899      8.24223        -0.400303     -0.146454      0.131633
     -1.92472     -0.27409     11.38828         0.060897     -0.219385     -0.264533
     -0.74455      5.08303      6.42126         0.045560      0.502494     -0.162769
     -0.63884      2.01252      6.51893         0.573518     -0.326436     -0.398272
     -0.59933      2.04470      3.38672         0.500790     -0.060291      0.053953
      0.65548     -1.91973      8.24279         0.500344      0.289229     -0.087313
      0.70662     -1.90958     11.45012         0.082925      0.009595      0.070374
      0.88540     -4.96879      8.33274        -0.476878     -0.486603      0.301234
      2.05982      0.32184      3.37030        -0.413419     -1.039912      2.696632
      4.92677      1.90799      6.49569        -0.150580     -0.289873      0.157257
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75489857 eV

  ML energy  without entropy=     -316.75489857  ML energy(sigma->0) =     -316.75489857

      MLFF:  cpu time      0.0197: real time      0.0234
     LOOP+:  cpu time      0.0197: real time      0.0234
 Finite differences progress:
  Degree of freedom:  33/126
  Displacement:        1/  2
  Total:              65/252
  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

 
 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
 


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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.48294   -22.76440   -12.98176    -5.52108    -1.80354     0.14370
  in kB     -22.86630   -45.33139   -25.85095   -10.99429    -3.59144     0.28615
  external pressure =      -31.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.35 kB
  Total+kin.   -22.866     -45.331     -25.851     -10.994      -3.591       0.286
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.143922     -0.866635     -1.516567
     -3.22917      2.43406      9.31778        -1.879252     -5.817289     -0.824524
      1.30435     -2.44263      4.67861        -0.171096     -0.167435     -0.039364
      0.37187     -2.35379      5.20558        -0.244686      0.392513      0.449609
      1.29827     -2.43113      3.60230         0.154782      0.205893     -0.285168
      2.15768     -2.84909      5.19020         0.392357      0.129203      0.358192
     -5.12978     -1.65336      9.76418         0.021901     -0.033606      0.038532
     -4.28329     -3.29170      7.86731        -0.080747     -0.043550     -0.005251
     -3.41999     -0.78117      7.91444         0.238341     -1.033638     -0.542411
     -1.79607      0.15428      9.82600         1.200271     -0.696136      0.404959
     -1.74916      1.38561      2.45678         0.214151      0.033946      0.210342
     -1.70967      1.12952      7.37283         0.076601      0.097949      0.061358
     -1.03999      1.90162      4.93680        -0.217353      0.063139      0.068370
     -0.85112      3.56971      6.97328        -0.263828     -0.049372      0.310016
     -0.83506     -1.35652      7.85285        -0.334130      0.293330     -0.018640
     -0.61020     -1.07006     11.90730        -0.016602      0.016655      0.086528
     -3.58018      1.17288      9.17691         0.460894      7.798788      1.221888
      0.69625     -3.47497      7.74305         0.012282     -0.015828     -0.233030
      0.75016      5.64972      6.69801         0.016482     -0.009618     -0.000215
      0.78321      1.23474      3.10182        -0.445415      0.365615     -0.379531
      0.87286     -1.81622      9.84740        -0.095564     -0.030524     -0.032343
      0.87921      1.55685      6.75592        -0.349936      0.278912      0.221839
      1.46883     -4.91815      9.84039         0.097256      0.100873     -0.153614
      1.81578     -1.11327      7.49732        -0.200550     -0.239917      0.602969
      1.86417     -0.43121      4.90400        -0.018945     -0.114072     -0.898699
      1.88458     -5.80665      7.37163         0.172844      0.149283     -0.032220
      2.01866     -1.26277     12.17390        -0.143784      0.045497     -0.055067
      2.13396     -0.92664      2.36373         0.228798     -0.135143     -0.964523
      3.39190      1.19636      3.44257         0.673435      0.460082     -0.360368
      3.69668      0.91510      6.66566         0.260038      0.244181      0.127335
      4.52391      3.41849      6.99921         0.006940      0.088615      0.035426
     -4.68679     -1.74685      8.19835         0.395804      0.311982     -0.044786
     -1.93172     -0.21899      8.24223        -0.400278     -0.149158      0.135719
     -1.92472     -0.27409     11.38828         0.061133     -0.216007     -0.260168
     -0.74455      5.08303      6.42126         0.046973      0.507467     -0.160799
     -0.63884      2.01252      6.51893         0.579984     -0.326513     -0.362594
     -0.59933      2.04470      3.38672         0.304493     -0.173364     -0.160887
      0.65548     -1.91973      8.24279         0.501778      0.284049     -0.085075
      0.70662     -1.90958     11.45012         0.080541     -0.002807      0.070958
      0.88540     -4.96879      8.33274        -0.465149     -0.483256      0.335063
      2.05982      0.32184      3.37030        -0.396494     -1.048147      2.699528
      4.92677      1.90799      6.49569        -0.330348     -0.215955     -0.022783
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75554911 eV

  ML energy  without entropy=     -316.75554911  ML energy(sigma->0) =     -316.75554911

      MLFF:  cpu time      0.0210: real time      0.0214
     LOOP+:  cpu time      0.0210: real time      0.0214
 Finite differences progress:
  Degree of freedom:  33/126
  Displacement:        2/  2
  Total:              66/252
  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

 
 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
 


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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.34963   -22.72466   -12.92012    -5.29021    -1.71880     0.08040
  in kB     -22.60084   -45.25226   -25.72821   -10.53454    -3.42270     0.16011
  external pressure =      -31.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.19 kB
  Total+kin.   -22.601     -45.252     -25.728     -10.535      -3.423       0.160
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.161081     -0.857493     -1.515394
     -3.22917      2.43406      9.31778        -1.882000     -5.834787     -0.828506
      1.30435     -2.44263      4.67861        -0.169995     -0.161411     -0.038498
      0.37187     -2.35379      5.20558        -0.245036      0.392600      0.450119
      1.29827     -2.43113      3.60230         0.154770      0.206662     -0.285079
      2.15768     -2.84909      5.19020         0.392733      0.129753      0.358746
     -5.12978     -1.65336      9.76418         0.023055     -0.029498      0.034734
     -4.28329     -3.29170      7.86731        -0.075592     -0.027340     -0.010694
     -3.41999     -0.78117      7.91444         0.255753     -1.009958     -0.550424
     -1.79607      0.15428      9.82600         1.196519     -0.695642      0.398389
     -1.74916      1.38561      2.46678        -0.038557      0.013288     -0.033905
     -1.69967      1.12952      7.37283        -0.113751     -0.042172      0.192075
     -1.03999      1.90162      4.93680        -0.207054      0.072993      0.098012
     -0.85112      3.56971      6.97328        -0.266365     -0.033363      0.310276
     -0.83506     -1.35652      7.85285        -0.337467      0.286481     -0.014573
     -0.61020     -1.07006     11.90730        -0.016247      0.016546      0.086456
     -3.58018      1.17288      9.17691         0.474526      7.810388      1.214440
      0.69625     -3.47497      7.74305         0.014508     -0.021260     -0.229288
      0.75016      5.64972      6.69801         0.018668     -0.006484     -0.000386
      0.78321      1.23474      3.10182        -0.428264      0.361873     -0.383274
      0.87286     -1.81622      9.84740        -0.095024     -0.032138     -0.029710
      0.87921      1.55685      6.75592        -0.312126      0.280467      0.213752
      1.46883     -4.91815      9.84039         0.112702      0.093056     -0.115770
      1.81578     -1.11327      7.49732        -0.198931     -0.242218      0.603561
      1.86417     -0.43121      4.90400        -0.016308     -0.117454     -0.899193
      1.88458     -5.80665      7.37163         0.172056      0.151293     -0.028381
      2.01866     -1.26277     12.17390        -0.143018      0.046561     -0.054943
      2.13396     -0.92664      2.36373         0.228800     -0.134643     -0.964803
      3.39190      1.19636      3.44257         0.680880      0.462063     -0.357891
      3.69668      0.91510      6.66566         0.280713      0.247042      0.123950
      4.52391      3.41849      6.99921         0.011910      0.079480      0.030525
     -4.68679     -1.74685      8.19835         0.389495      0.297445     -0.042338
     -1.93172     -0.21899      8.24223        -0.372185     -0.123594      0.122060
     -1.92472     -0.27409     11.38828         0.060514     -0.218922     -0.259121
     -0.74455      5.08303      6.42126         0.046798      0.497731     -0.157970
     -0.63884      2.01252      6.51893         0.704630     -0.248406     -0.455350
     -0.59933      2.04470      3.38672         0.399527     -0.119244     -0.048033
      0.65548     -1.91973      8.24279         0.497841      0.289219     -0.088416
      0.70662     -1.90958     11.45012         0.079922      0.002651      0.068509
      0.88540     -4.96879      8.33274        -0.471432     -0.483571      0.318324
      2.05982      0.32184      3.37030        -0.405921     -1.043850      2.699615
      4.92677      1.90799      6.49569        -0.239968     -0.254143      0.068398
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75624839 eV

  ML energy  without entropy=     -316.75624839  ML energy(sigma->0) =     -316.75624839

      MLFF:  cpu time      0.0207: real time      0.0220
     LOOP+:  cpu time      0.0207: real time      0.0220
 Finite differences progress:
  Degree of freedom:  34/126
  Displacement:        1/  2
  Total:              67/252
  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

 
 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
 


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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.63873   -22.77338   -12.99918    -5.45996    -1.62024     0.22406
  in kB     -23.17654   -45.34927   -25.88564   -10.87258    -3.22643     0.44618
  external pressure =      -31.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.47 kB
  Total+kin.   -23.177     -45.349     -25.886     -10.873      -3.226       0.446
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.139782     -0.879198     -1.518008
     -3.22917      2.43406      9.31778        -1.876500     -5.799804     -0.821016
      1.30435     -2.44263      4.67861        -0.172420     -0.173379     -0.040835
      0.37187     -2.35379      5.20558        -0.244386      0.392644      0.449357
      1.29827     -2.43113      3.60230         0.154814      0.205223     -0.285100
      2.15768     -2.84909      5.19020         0.392069      0.128599      0.357477
     -5.12978     -1.65336      9.76418         0.020327     -0.034771      0.043915
     -4.28329     -3.29170      7.86731        -0.077736     -0.036840     -0.008714
     -3.41999     -0.78117      7.91444         0.221358     -1.055136     -0.533678
     -1.79607      0.15428      9.82600         1.203998     -0.696628      0.412973
     -1.74916      1.38561      2.46678        -0.037007      0.014268     -0.030989
     -1.71967      1.12952      7.37283         0.261024      0.229369     -0.057418
     -1.03999      1.90162      4.93680        -0.199927      0.068420      0.115792
     -0.85112      3.56971      6.97328        -0.260931     -0.057714      0.317234
     -0.83506     -1.35652      7.85285        -0.329855      0.298635     -0.021381
     -0.61020     -1.07006     11.90730        -0.016379      0.015258      0.087230
     -3.58018      1.17288      9.17691         0.446625      7.787270      1.230288
      0.69625     -3.47497      7.74305         0.013083     -0.017810     -0.228529
      0.75016      5.64972      6.69801         0.015564     -0.011099      0.001273
      0.78321      1.23474      3.10182        -0.430139      0.362432     -0.380783
      0.87286     -1.81622      9.84740        -0.095778     -0.031738     -0.033511
      0.87921      1.55685      6.75592        -0.375099      0.273746      0.236489
      1.46883     -4.91815      9.84039         0.112031      0.093467     -0.115414
      1.81578     -1.11327      7.49732        -0.200243     -0.236811      0.602224
      1.86417     -0.43121      4.90400        -0.017281     -0.111379     -0.894496
      1.88458     -5.80665      7.37163         0.171657      0.151684     -0.027546
      2.01866     -1.26277     12.17390        -0.148271      0.044598     -0.057197
      2.13396     -0.92664      2.36373         0.230803     -0.137366     -0.964838
      3.39190      1.19636      3.44257         0.679911      0.462414     -0.356805
      3.69668      0.91510      6.66566         0.272365      0.248413      0.124851
      4.52391      3.41849      6.99921         0.010685      0.078931      0.029906
     -4.68679     -1.74685      8.19835         0.406973      0.312323     -0.047172
     -1.93172     -0.21899      8.24223        -0.428088     -0.171240      0.144873
     -1.92472     -0.27409     11.38828         0.061522     -0.216505     -0.265509
     -0.74455      5.08303      6.42126         0.045712      0.512356     -0.165641
     -0.63884      2.01252      6.51893         0.451739     -0.400402     -0.309316
     -0.59933      2.04470      3.38672         0.401469     -0.116704     -0.060557
      0.65548     -1.91973      8.24279         0.504384      0.284057     -0.083948
      0.70662     -1.90958     11.45012         0.083548      0.004068      0.072851
      0.88540     -4.96879      8.33274        -0.470610     -0.486294      0.317925
      2.05982      0.32184      3.37030        -0.404050     -1.044173      2.696546
      4.92677      1.90799      6.49569        -0.237180     -0.253185      0.067195
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75475561 eV

  ML energy  without entropy=     -316.75475561  ML energy(sigma->0) =     -316.75475561

      MLFF:  cpu time      0.0209: real time      0.0220
     LOOP+:  cpu time      0.0209: real time      0.0220
 Finite differences progress:
  Degree of freedom:  34/126
  Displacement:        2/  2
  Total:              68/252
  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

 
 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
 


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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.38402   -22.91862   -12.98974    -5.30134    -1.58029     0.09436
  in kB     -22.66932   -45.63851   -25.86685   -10.55672    -3.14688     0.18790
  external pressure =      -31.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.39 kB
  Total+kin.   -22.669     -45.639     -25.867     -10.557      -3.147       0.188
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.153036     -0.863811     -1.517839
     -3.22917      2.43406      9.31778        -1.877816     -5.806245     -0.823933
      1.30435     -2.44263      4.67861        -0.171893     -0.170493     -0.039712
      0.37187     -2.35379      5.20558        -0.243710      0.393195      0.449345
      1.29827     -2.43113      3.60230         0.155607      0.206133     -0.286378
      2.15768     -2.84909      5.19020         0.392321      0.129518      0.357942
     -5.12978     -1.65336      9.76418         0.023343     -0.027589      0.031275
     -4.28329     -3.29170      7.86731        -0.075141     -0.027414     -0.011387
     -3.41999     -0.78117      7.91444         0.264248     -1.012628     -0.550234
     -1.79607      0.15428      9.82600         1.201925     -0.695175      0.385337
     -1.74916      1.38561      2.46678        -0.038479      0.013332     -0.034335
     -1.70967      1.13952      7.37283        -0.061347     -0.233095      0.275962
     -1.03999      1.90162      4.93680        -0.198606      0.069865      0.086902
     -0.85112      3.56971      6.97328        -0.251811     -0.005116      0.303553
     -0.83506     -1.35652      7.85285        -0.355408      0.322499     -0.028353
     -0.61020     -1.07006     11.90730        -0.016433      0.016691      0.085423
     -3.58018      1.17288      9.17691         0.457284      7.789903      1.221048
      0.69625     -3.47497      7.74305         0.010662     -0.014751     -0.228354
      0.75016      5.64972      6.69801         0.022751     -0.002718     -0.001130
      0.78321      1.23474      3.10182        -0.427703      0.362093     -0.383468
      0.87286     -1.81622      9.84740        -0.097810     -0.031248     -0.035596
      0.87921      1.55685      6.75592        -0.329456      0.267691      0.222720
      1.46883     -4.91815      9.84039         0.112164      0.093528     -0.116067
      1.81578     -1.11327      7.49732        -0.202862     -0.241457      0.604509
      1.86417     -0.43121      4.90400        -0.016268     -0.114578     -0.896996
      1.88458     -5.80665      7.37163         0.172031      0.151022     -0.029511
      2.01866     -1.26277     12.17390        -0.142989      0.046124     -0.055691
      2.13396     -0.92664      2.36373         0.228139     -0.131252     -0.963731
      3.39190      1.19636      3.44257         0.680701      0.463166     -0.357189
      3.69668      0.91510      6.66566         0.277330      0.247411      0.124579
      4.52391      3.41849      6.99921         0.011257      0.079745      0.029503
     -4.68679     -1.74685      8.19835         0.385442      0.296355     -0.040500
     -1.93172     -0.21899      8.24223        -0.376054      0.020298      0.041620
     -1.92472     -0.27409     11.38828         0.058761     -0.219695     -0.253095
     -0.74455      5.08303      6.42126         0.045204      0.485319     -0.154162
     -0.63884      2.01252      6.51893         0.651329     -0.233873     -0.440313
     -0.59933      2.04470      3.38672         0.398657     -0.119599     -0.045793
      0.65548     -1.91973      8.24279         0.520627      0.281413     -0.082939
      0.70662     -1.90958     11.45012         0.081138      0.002208      0.072495
      0.88540     -4.96879      8.33274        -0.470764     -0.486979      0.318980
      2.05982      0.32184      3.37030        -0.404971     -1.046038      2.696836
      4.92677      1.90799      6.49569        -0.238364     -0.253756      0.068678
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75574785 eV

  ML energy  without entropy=     -316.75574785  ML energy(sigma->0) =     -316.75574785

      MLFF:  cpu time      0.0197: real time      0.0235
     LOOP+:  cpu time      0.0197: real time      0.0235
 Finite differences progress:
  Degree of freedom:  35/126
  Displacement:        1/  2
  Total:              69/252
  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

 
 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
 


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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.60148   -22.57469   -12.92516    -5.44762    -1.76418     0.20886
  in kB     -23.10235   -44.95363   -25.73824   -10.84801    -3.51306     0.41590
  external pressure =      -31.26 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.26 kB
  Total+kin.   -23.102     -44.954     -25.738     -10.848      -3.513       0.416
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.147796     -0.872964     -1.515565
     -3.22917      2.43406      9.31778        -1.880612     -5.828493     -0.825729
      1.30435     -2.44263      4.67861        -0.170520     -0.164310     -0.039609
      0.37187     -2.35379      5.20558        -0.245710      0.392057      0.450134
      1.29827     -2.43113      3.60230         0.153977      0.205771     -0.283840
      2.15768     -2.84909      5.19020         0.392496      0.128842      0.358302
     -5.12978     -1.65336      9.76418         0.020031     -0.036674      0.047353
     -4.28329     -3.29170      7.86731        -0.078189     -0.036760     -0.008032
     -3.41999     -0.78117      7.91444         0.212567     -1.052434     -0.533899
     -1.79607      0.15428      9.82600         1.198525     -0.696979      0.426229
     -1.74916      1.38561      2.46678        -0.037088      0.014223     -0.030562
     -1.70967      1.11952      7.37283         0.210208      0.432320     -0.149630
     -1.03999      1.90162      4.93680        -0.208351      0.071438      0.126929
     -0.85112      3.56971      6.97328        -0.275254     -0.085354      0.323831
     -0.83506     -1.35652      7.85285        -0.311454      0.261974     -0.007449
     -0.61020     -1.07006     11.90730        -0.016185      0.015112      0.088270
     -3.58018      1.17288      9.17691         0.464422      7.807583      1.223243
      0.69625     -3.47497      7.74305         0.016944     -0.024354     -0.229460
      0.75016      5.64972      6.69801         0.011495     -0.014835      0.002019
      0.78321      1.23474      3.10182        -0.430698      0.362214     -0.380596
      0.87286     -1.81622      9.84740        -0.092966     -0.032635     -0.027587
      0.87921      1.55685      6.75592        -0.358291      0.286288      0.227739
      1.46883     -4.91815      9.84039         0.112568      0.092989     -0.115112
      1.81578     -1.11327      7.49732        -0.196264     -0.237548      0.601259
      1.86417     -0.43121      4.90400        -0.017325     -0.114235     -0.896681
      1.88458     -5.80665      7.37163         0.171686      0.151953     -0.026404
      2.01866     -1.26277     12.17390        -0.148309      0.045033     -0.056452
      2.13396     -0.92664      2.36373         0.231461     -0.140751     -0.965897
      3.39190      1.19636      3.44257         0.680091      0.461315     -0.357498
      3.69668      0.91510      6.66566         0.275726      0.248036      0.124222
      4.52391      3.41849      6.99921         0.011339      0.078662      0.030930
     -4.68679     -1.74685      8.19835         0.411111      0.313478     -0.048964
     -1.93172     -0.21899      8.24223        -0.426588     -0.323956      0.232737
     -1.92472     -0.27409     11.38828         0.063250     -0.215730     -0.271670
     -0.74455      5.08303      6.42126         0.047335      0.524640     -0.169415
     -0.63884      2.01252      6.51893         0.505368     -0.417604     -0.323238
     -0.59933      2.04470      3.38672         0.402355     -0.116347     -0.062777
      0.65548     -1.91973      8.24279         0.481356      0.291951     -0.089444
      0.70662     -1.90958     11.45012         0.082323      0.004515      0.068847
      0.88540     -4.96879      8.33274        -0.471279     -0.482865      0.317256
      2.05982      0.32184      3.37030        -0.404988     -1.042006      2.699300
      4.92677      1.90799      6.49569        -0.238767     -0.253560      0.066911
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75380295 eV

  ML energy  without entropy=     -316.75380295  ML energy(sigma->0) =     -316.75380295

      MLFF:  cpu time      0.0209: real time      0.0212
     LOOP+:  cpu time      0.0209: real time      0.0212
 Finite differences progress:
  Degree of freedom:  35/126
  Displacement:        2/  2
  Total:              70/252
  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

 
 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
 


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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.58184   -22.63588   -12.95274    -5.43027    -1.70716     0.21559
  in kB     -23.06324   -45.07548   -25.79317   -10.81346    -3.39952     0.42931
  external pressure =      -31.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.31 kB
  Total+kin.   -23.063     -45.075     -25.793     -10.813      -3.400       0.429
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.146316     -0.873048     -1.516533
     -3.22917      2.43406      9.31778        -1.874017     -5.799287     -0.819031
      1.30435     -2.44263      4.67861        -0.172402     -0.173094     -0.039619
      0.37187     -2.35379      5.20558        -0.243921      0.393211      0.449489
      1.29827     -2.43113      3.60230         0.155169      0.205398     -0.285131
      2.15768     -2.84909      5.19020         0.392256      0.128500      0.357292
     -5.12978     -1.65336      9.76418         0.020723     -0.034330      0.040983
     -4.28329     -3.29170      7.86731        -0.078214     -0.037593     -0.006179
     -3.41999     -0.78117      7.91444         0.228190     -1.041055     -0.544441
     -1.79607      0.15428      9.82600         1.195425     -0.708146      0.437145
     -1.74916      1.38561      2.46678        -0.035710      0.014351     -0.028546
     -1.70967      1.12952      7.38283         0.198943      0.309428     -0.151489
     -1.03999      1.90162      4.93680        -0.214400      0.059325      0.139727
     -0.85112      3.56971      6.97328        -0.266946     -0.056801      0.310697
     -0.83506     -1.35652      7.85285        -0.326648      0.281848     -0.021614
     -0.61020     -1.07006     11.90730        -0.014354      0.013987      0.089160
     -3.58018      1.17288      9.17691         0.448467      7.782165      1.226100
      0.69625     -3.47497      7.74305         0.014658     -0.020598     -0.228566
      0.75016      5.64972      6.69801         0.013437     -0.012484      0.002849
      0.78321      1.23474      3.10182        -0.432972      0.363868     -0.378878
      0.87286     -1.81622      9.84740        -0.094585     -0.032366     -0.030734
      0.87921      1.55685      6.75592        -0.356212      0.277275      0.220503
      1.46883     -4.91815      9.84039         0.112432      0.093281     -0.114820
      1.81578     -1.11327      7.49732        -0.198529     -0.237954      0.601952
      1.86417     -0.43121      4.90400        -0.017436     -0.112115     -0.896218
      1.88458     -5.80665      7.37163         0.170922      0.153037     -0.025491
      2.01866     -1.26277     12.17390        -0.146397      0.044956     -0.056087
      2.13396     -0.92664      2.36373         0.229873     -0.136953     -0.965043
      3.39190      1.19636      3.44257         0.679490      0.462126     -0.356780
      3.69668      0.91510      6.66566         0.275728      0.248197      0.124778
      4.52391      3.41849      6.99921         0.011584      0.078489      0.030807
     -4.68679     -1.74685      8.19835         0.403959      0.310650     -0.046075
     -1.93172     -0.21899      8.24223        -0.413205     -0.247948      0.222881
     -1.92472     -0.27409     11.38828         0.062188     -0.214210     -0.277326
     -0.74455      5.08303      6.42126         0.048114      0.512453     -0.163761
     -0.63884      2.01252      6.51893         0.504366     -0.386844     -0.293930
     -0.59933      2.04470      3.38672         0.404204     -0.117469     -0.070666
      0.65548     -1.91973      8.24279         0.494505      0.288372     -0.086808
      0.70662     -1.90958     11.45012         0.080411      0.004754      0.070060
      0.88540     -4.96879      8.33274        -0.469937     -0.485570      0.316247
      2.05982      0.32184      3.37030        -0.402761     -1.044705      2.697516
      4.92677      1.90799      6.49569        -0.240084     -0.253101      0.065576
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75600808 eV

  ML energy  without entropy=     -316.75600808  ML energy(sigma->0) =     -316.75600808

      MLFF:  cpu time      0.0198: real time      0.0233
     LOOP+:  cpu time      0.0198: real time      0.0233
 Finite differences progress:
  Degree of freedom:  36/126
  Displacement:        1/  2
  Total:              71/252
  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

 
 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
 


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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.40402   -22.85797   -12.97058    -5.31867    -1.63108     0.09010
  in kB     -22.70915   -45.51774   -25.82868   -10.59121    -3.24802     0.17941
  external pressure =      -31.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.35 kB
  Total+kin.   -22.709     -45.518     -25.829     -10.591      -3.248       0.179
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.154528     -0.863702     -1.516877
     -3.22917      2.43406      9.31778        -1.884532     -5.835263     -0.830429
      1.30435     -2.44263      4.67861        -0.170016     -0.161718     -0.039714
      0.37187     -2.35379      5.20558        -0.245495      0.392033      0.449983
      1.29827     -2.43113      3.60230         0.154422      0.206501     -0.285048
      2.15768     -2.84909      5.19020         0.392555      0.129849      0.358933
     -5.12978     -1.65336      9.76418         0.022649     -0.029932      0.037665
     -4.28329     -3.29170      7.86731        -0.075110     -0.026557     -0.013257
     -3.41999     -0.78117      7.91444         0.249118     -1.023684     -0.539826
     -1.79607      0.15428      9.82600         1.204916     -0.684396      0.374903
     -1.74916      1.38561      2.46678        -0.039867      0.013210     -0.036366
     -1.70967      1.12952      7.36283        -0.050540     -0.116091      0.281705
     -1.03999      1.90162      4.93680        -0.192373      0.082315      0.073494
     -0.85112      3.56971      6.97328        -0.260361     -0.034385      0.316888
     -0.83506     -1.35652      7.85285        -0.340607      0.303194     -0.014401
     -0.61020     -1.07006     11.90730        -0.018254      0.017801      0.084547
     -3.58018      1.17288      9.17691         0.472832      7.815366      1.218483
      0.69625     -3.47497      7.74305         0.012933     -0.018475     -0.229261
      0.75016      5.64972      6.69801         0.020775     -0.005106     -0.001946
      0.78321      1.23474      3.10182        -0.425409      0.360428     -0.385205
      0.87286     -1.81622      9.84740        -0.096202     -0.031518     -0.032491
      0.87921      1.55685      6.75592        -0.331420      0.276810      0.230003
      1.46883     -4.91815      9.84039         0.112295      0.093245     -0.116367
      1.81578     -1.11327      7.49732        -0.200635     -0.241056      0.603829
      1.86417     -0.43121      4.90400        -0.016157     -0.116695     -0.897449
      1.88458     -5.80665      7.37163         0.172775      0.149947     -0.030433
      2.01866     -1.26277     12.17390        -0.144904      0.046205     -0.056054
      2.13396     -0.92664      2.36373         0.229726     -0.135057     -0.964605
      3.39190      1.19636      3.44257         0.681302      0.462351     -0.357911
      3.69668      0.91510      6.66566         0.277324      0.247251      0.124020
      4.52391      3.41849      6.99921         0.011013      0.079923      0.029623
     -4.68679     -1.74685      8.19835         0.392516      0.299082     -0.043427
     -1.93172     -0.21899      8.24223        -0.388121     -0.051354      0.045458
     -1.92472     -0.27409     11.38828         0.059860     -0.221179     -0.247507
     -0.74455      5.08303      6.42126         0.044441      0.497634     -0.159832
     -0.63884      2.01252      6.51893         0.651976     -0.263563     -0.467745
     -0.59933      2.04470      3.38672         0.396780     -0.118493     -0.037780
      0.65548     -1.91973      8.24279         0.507660      0.284935     -0.085559
      0.70662     -1.90958     11.45012         0.083012      0.001984      0.071293
      0.88540     -4.96879      8.33274        -0.472089     -0.484317      0.319979
      2.05982      0.32184      3.37030        -0.407241     -1.043304      2.698650
      4.92677      1.90799      6.49569        -0.237020     -0.254220      0.070034
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75470374 eV

  ML energy  without entropy=     -316.75470374  ML energy(sigma->0) =     -316.75470374

      MLFF:  cpu time      0.0195: real time      0.0281
     LOOP+:  cpu time      0.0195: real time      0.0281
 Finite differences progress:
  Degree of freedom:  36/126
  Displacement:        2/  2
  Total:              72/252
  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

 
 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
 


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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.43490   -22.75134   -12.76682    -5.37681    -1.67427     0.15100
  in kB     -22.77065   -45.30540   -25.42293   -10.70699    -3.33403     0.30069
  external pressure =      -31.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.17 kB
  Total+kin.   -22.771     -45.305     -25.423     -10.707      -3.334       0.301
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.157962     -0.861832     -1.516220
     -3.22917      2.43406      9.31778        -1.879354     -5.816966     -0.824453
      1.30435     -2.44263      4.67861        -0.170608     -0.166125     -0.039687
      0.37187     -2.35379      5.20558        -0.244754      0.393264      0.449748
      1.29827     -2.43113      3.60230         0.154813      0.206367     -0.285024
      2.15768     -2.84909      5.19020         0.392487      0.129550      0.358211
     -5.12978     -1.65336      9.76418         0.020789     -0.032439      0.039235
     -4.28329     -3.29170      7.86731        -0.082992     -0.026503     -0.013546
     -3.41999     -0.78117      7.91444         0.239486     -1.030833     -0.542353
     -1.79607      0.15428      9.82600         1.200446     -0.695463      0.404428
     -1.74916      1.38561      2.46678        -0.038948      0.014989     -0.018472
     -1.70967      1.12952      7.37283         0.071586      0.100939      0.054273
     -1.02999      1.90162      4.93680        -0.289485      0.063244      0.119187
     -0.85112      3.56971      6.97328        -0.270075     -0.046691      0.312646
     -0.83506     -1.35652      7.85285        -0.334256      0.293407     -0.018016
     -0.61020     -1.07006     11.90730        -0.015975      0.015875      0.086952
     -3.58018      1.17288      9.17691         0.461251      7.798322      1.221643
      0.69625     -3.47497      7.74305         0.014330     -0.019493     -0.228958
      0.75016      5.64972      6.69801         0.017573     -0.008577      0.000165
      0.78321      1.23474      3.10182        -0.416956      0.353160     -0.397266
      0.87286     -1.81622      9.84740        -0.095318     -0.032250     -0.031144
      0.87921      1.55685      6.75592        -0.332499      0.270533      0.244726
      1.46883     -4.91815      9.84039         0.113737      0.093242     -0.113744
      1.81578     -1.11327      7.49732        -0.199410     -0.241597      0.603660
      1.86417     -0.43121      4.90400        -0.015776     -0.118273     -0.896591
      1.88458     -5.80665      7.37163         0.172443      0.151672     -0.027950
      2.01866     -1.26277     12.17390        -0.146420      0.046280     -0.056191
      2.13396     -0.92664      2.36373         0.230907     -0.138769     -0.965992
      3.39190      1.19636      3.44257         0.683838      0.462937     -0.356676
      3.69668      0.91510      6.66566         0.280170      0.248051      0.124721
      4.52391      3.41849      6.99921         0.011831      0.078489      0.031252
     -4.68679     -1.74685      8.19835         0.400013      0.300660     -0.046437
     -1.93172     -0.21899      8.24223        -0.400683     -0.151770      0.135856
     -1.92472     -0.27409     11.38828         0.060581     -0.218138     -0.262228
     -0.74455      5.08303      6.42126         0.046290      0.505455     -0.159646
     -0.63884      2.01252      6.51893         0.619570     -0.323894     -0.331167
     -0.59933      2.04470      3.38672         0.447805     -0.112775     -0.115305
      0.65548     -1.91973      8.24279         0.501812      0.287467     -0.086879
      0.70662     -1.90958     11.45012         0.081849      0.004348      0.070266
      0.88540     -4.96879      8.33274        -0.473456     -0.485825      0.317351
      2.05982      0.32184      3.37030        -0.414503     -1.037042      2.695489
      4.92677      1.90799      6.49569        -0.244175     -0.252997      0.064136
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75397296 eV

  ML energy  without entropy=     -316.75397296  ML energy(sigma->0) =     -316.75397296

      MLFF:  cpu time      0.0198: real time      0.0226
     LOOP+:  cpu time      0.0198: real time      0.0226
 Finite differences progress:
  Degree of freedom:  37/126
  Displacement:        1/  2
  Total:              73/252
  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

 
 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
 


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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.55612   -22.74925   -13.15519    -5.37625    -1.66179     0.15660
  in kB     -23.01203   -45.30124   -26.19631   -10.70589    -3.30917     0.31184
  external pressure =      -31.50 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.50 kB
  Total+kin.   -23.012     -45.301     -26.196     -10.706      -3.309       0.312
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.142842     -0.874918     -1.517173
     -3.22917      2.43406      9.31778        -1.879051     -5.817699     -0.825228
      1.30435     -2.44263      4.67861        -0.171822     -0.168630     -0.039620
      0.37187     -2.35379      5.20558        -0.244665      0.391994      0.449730
      1.29827     -2.43113      3.60230         0.154778      0.205534     -0.285151
      2.15768     -2.84909      5.19020         0.392315      0.128817      0.358020
     -5.12978     -1.65336      9.76418         0.022595     -0.031846      0.039415
     -4.28329     -3.29170      7.86731        -0.070346     -0.037716     -0.005870
     -3.41999     -0.78117      7.91444         0.237798     -1.033975     -0.541860
     -1.79607      0.15428      9.82600         1.200004     -0.696806      0.407000
     -1.74916      1.38561      2.46678        -0.036550      0.012524     -0.046450
     -1.70967      1.12952      7.37283         0.078716      0.091195      0.076298
     -1.04999      1.90162      4.93680        -0.116157      0.078331      0.094769
     -0.85112      3.56971      6.97328        -0.257212     -0.044442      0.314844
     -0.83506     -1.35652      7.85285        -0.332956      0.291641     -0.017909
     -0.61020     -1.07006     11.90730        -0.016636      0.015918      0.086747
     -3.58018      1.17288      9.17691         0.460139      7.799307      1.222826
      0.69625     -3.47497      7.74305         0.013273     -0.019591     -0.228859
      0.75016      5.64972      6.69801         0.016653     -0.009023      0.000725
      0.78321      1.23474      3.10182        -0.441357      0.371072     -0.367039
      0.87286     -1.81622      9.84740        -0.095473     -0.031629     -0.032061
      0.87921      1.55685      6.75592        -0.354924      0.283520      0.205938
      1.46883     -4.91815      9.84039         0.110995      0.093274     -0.117414
      1.81578     -1.11327      7.49732        -0.199745     -0.237420      0.602120
      1.86417     -0.43121      4.90400        -0.017856     -0.110532     -0.897094
      1.88458     -5.80665      7.37163         0.171275      0.151307     -0.027951
      2.01866     -1.26277     12.17390        -0.144879      0.044872     -0.055953
      2.13396     -0.92664      2.36373         0.228692     -0.133229     -0.963641
      3.39190      1.19636      3.44257         0.676938      0.461541     -0.358025
      3.69668      0.91510      6.66566         0.272926      0.247405      0.124077
      4.52391      3.41849      6.99921         0.010790      0.079902      0.029174
     -4.68679     -1.74685      8.19835         0.396449      0.309220     -0.043062
     -1.93172     -0.21899      8.24223        -0.399934     -0.143942      0.131557
     -1.92472     -0.27409     11.38828         0.061472     -0.217269     -0.262481
     -0.74455      5.08303      6.42126         0.046236      0.504666     -0.163953
     -0.63884      2.01252      6.51893         0.533157     -0.329058     -0.429720
     -0.59933      2.04470      3.38672         0.352344     -0.123153      0.006718
      0.65548     -1.91973      8.24279         0.500316      0.285830     -0.085495
      0.70662     -1.90958     11.45012         0.081589      0.002385      0.071075
      0.88540     -4.96879      8.33274        -0.468582     -0.484043      0.318883
      2.05982      0.32184      3.37030        -0.395406     -1.051033      2.700665
      4.92677      1.90799      6.49569        -0.233054     -0.254299      0.071424
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75803832 eV

  ML energy  without entropy=     -316.75803832  ML energy(sigma->0) =     -316.75803832

      MLFF:  cpu time      0.0197: real time      0.0245
     LOOP+:  cpu time      0.0197: real time      0.0245
 Finite differences progress:
  Degree of freedom:  37/126
  Displacement:        2/  2
  Total:              74/252
  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

 
 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
 


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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.50207   -22.71800   -12.90481    -5.36407    -1.67021     0.14976
  in kB     -22.90440   -45.23900   -25.69772   -10.68162    -3.32595     0.29821
  external pressure =      -31.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.28 kB
  Total+kin.   -22.904     -45.239     -25.698     -10.682      -3.326       0.298
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.148736     -0.869537     -1.516009
     -3.22917      2.43406      9.31778        -1.879294     -5.816548     -0.824673
      1.30435     -2.44263      4.67861        -0.171161     -0.167995     -0.039813
      0.37187     -2.35379      5.20558        -0.244542      0.391937      0.449855
      1.29827     -2.43113      3.60230         0.154918      0.205847     -0.285549
      2.15768     -2.84909      5.19020         0.392470      0.128912      0.358247
     -5.12978     -1.65336      9.76418         0.021845     -0.028430      0.038628
     -4.28329     -3.29170      7.86731        -0.072760     -0.021806     -0.026585
     -3.41999     -0.78117      7.91444         0.241336     -1.029087     -0.542771
     -1.79607      0.15428      9.82600         1.201305     -0.694953      0.404020
     -1.74916      1.38561      2.46678        -0.034145      0.008365     -0.024801
     -1.70967      1.12952      7.37283         0.077414      0.095314      0.053797
     -1.03999      1.91162      4.93680        -0.210720      0.017710      0.111402
     -0.85112      3.56971      6.97328        -0.261967     -0.034653      0.332313
     -0.83506     -1.35652      7.85285        -0.333466      0.293520     -0.018875
     -0.61020     -1.07006     11.90730        -0.016330      0.016256      0.086701
     -3.58018      1.17288      9.17691         0.461538      7.799130      1.221473
      0.69625     -3.47497      7.74305         0.013624     -0.019243     -0.228989
      0.75016      5.64972      6.69801         0.020062     -0.006138      0.000702
      0.78321      1.23474      3.10182        -0.438681      0.360103     -0.374052
      0.87286     -1.81622      9.84740        -0.095727     -0.031610     -0.032387
      0.87921      1.55685      6.75592        -0.348867      0.270390      0.219402
      1.46883     -4.91815      9.84039         0.112397      0.092784     -0.114577
      1.81578     -1.11327      7.49732        -0.199474     -0.239129      0.602601
      1.86417     -0.43121      4.90400        -0.018161     -0.112901     -0.896214
      1.88458     -5.80665      7.37163         0.172021      0.151881     -0.027845
      2.01866     -1.26277     12.17390        -0.147519      0.046780     -0.057344
      2.13396     -0.92664      2.36373         0.227319     -0.132220     -0.962696
      3.39190      1.19636      3.44257         0.679128      0.462550     -0.357126
      3.69668      0.91510      6.66566         0.276443      0.247638      0.124479
      4.52391      3.41849      6.99921         0.010836      0.078092      0.029268
     -4.68679     -1.74685      8.19835         0.399126      0.292980     -0.043416
     -1.93172     -0.21899      8.24223        -0.403600     -0.153489      0.136989
     -1.92472     -0.27409     11.38828         0.059009     -0.219191     -0.261601
     -0.74455      5.08303      6.42126         0.045319      0.492081     -0.162285
     -0.63884      2.01252      6.51893         0.578841     -0.294246     -0.366303
     -0.59933      2.04470      3.38672         0.405466     -0.086003     -0.074122
      0.65548     -1.91973      8.24279         0.501635      0.285433     -0.085380
      0.70662     -1.90958     11.45012         0.083654      0.003788      0.072135
      0.88540     -4.96879      8.33274        -0.470229     -0.484612      0.318035
      2.05982      0.32184      3.37030        -0.400002     -1.048216      2.696429
      4.92677      1.90799      6.49569        -0.240326     -0.251487      0.066935
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75688080 eV

  ML energy  without entropy=     -316.75688080  ML energy(sigma->0) =     -316.75688080

      MLFF:  cpu time      0.0212: real time      0.0216
     LOOP+:  cpu time      0.0212: real time      0.0216
 Finite differences progress:
  Degree of freedom:  38/126
  Displacement:        1/  2
  Total:              75/252
  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

 
 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
 


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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.48714   -22.78387   -13.02077    -5.38862    -1.66569     0.15749
  in kB     -22.87467   -45.37017   -25.92862   -10.73051    -3.31693     0.31361
  external pressure =      -31.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.39 kB
  Total+kin.   -22.875     -45.370     -25.929     -10.731      -3.317       0.314
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.152111     -0.867219     -1.517422
     -3.22917      2.43406      9.31778        -1.879103     -5.818124     -0.825013
      1.30435     -2.44263      4.67861        -0.171278     -0.166761     -0.039486
      0.37187     -2.35379      5.20558        -0.244875      0.393313      0.449612
      1.29827     -2.43113      3.60230         0.154678      0.206059     -0.284627
      2.15768     -2.84909      5.19020         0.392329      0.129454      0.357984
     -5.12978     -1.65336      9.76418         0.021546     -0.035816      0.040018
     -4.28329     -3.29170      7.86731        -0.080489     -0.042336      0.006952
     -3.41999     -0.78117      7.91444         0.235948     -1.035710     -0.541443
     -1.79607      0.15428      9.82600         1.199141     -0.697318      0.407412
     -1.74916      1.38561      2.46678        -0.041409      0.019199     -0.040085
     -1.70967      1.12952      7.37283         0.072843      0.096887      0.076785
     -1.03999      1.89162      4.93680        -0.195634      0.124100      0.102216
     -0.85112      3.56971      6.97328        -0.265349     -0.056406      0.295455
     -0.83506     -1.35652      7.85285        -0.333746      0.291534     -0.017045
     -0.61020     -1.07006     11.90730        -0.016284      0.015533      0.086999
     -3.58018      1.17288      9.17691         0.459836      7.798481      1.223017
      0.69625     -3.47497      7.74305         0.013978     -0.019846     -0.228824
      0.75016      5.64972      6.69801         0.014160     -0.011453      0.000194
      0.78321      1.23474      3.10182        -0.419718      0.364281     -0.390037
      0.87286     -1.81622      9.84740        -0.095059     -0.032273     -0.030812
      0.87921      1.55685      6.75592        -0.338687      0.283791      0.230971
      1.46883     -4.91815      9.84039         0.112336      0.093731     -0.116582
      1.81578     -1.11327      7.49732        -0.199676     -0.239876      0.603184
      1.86417     -0.43121      4.90400        -0.015453     -0.115889     -0.897479
      1.88458     -5.80665      7.37163         0.171691      0.151097     -0.028054
      2.01866     -1.26277     12.17390        -0.143787      0.044373     -0.054803
      2.13396     -0.92664      2.36373         0.232266     -0.139769     -0.966938
      3.39190      1.19636      3.44257         0.681654      0.461926     -0.357572
      3.69668      0.91510      6.66566         0.276646      0.247813      0.124326
      4.52391      3.41849      6.99921         0.011783      0.080300      0.031165
     -4.68679     -1.74685      8.19835         0.397347      0.316876     -0.046051
     -1.93172     -0.21899      8.24223        -0.397011     -0.142204      0.130396
     -1.92472     -0.27409     11.38828         0.063050     -0.216210     -0.263117
     -0.74455      5.08303      6.42126         0.047210      0.517985     -0.161360
     -0.63884      2.01252      6.51893         0.574365     -0.359058     -0.395505
     -0.59933      2.04470      3.38672         0.395178     -0.150376     -0.033233
      0.65548     -1.91973      8.24279         0.500488      0.287871     -0.086999
      0.70662     -1.90958     11.45012         0.079784      0.002950      0.069204
      0.88540     -4.96879      8.33274        -0.471805     -0.485252      0.318196
      2.05982      0.32184      3.37030        -0.409909     -1.039855      2.699779
      4.92677      1.90799      6.49569        -0.236876     -0.255803      0.068624
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75546521 eV

  ML energy  without entropy=     -316.75546521  ML energy(sigma->0) =     -316.75546521

      MLFF:  cpu time      0.0200: real time      0.0231
     LOOP+:  cpu time      0.0200: real time      0.0231
 Finite differences progress:
  Degree of freedom:  38/126
  Displacement:        2/  2
  Total:              76/252
  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

 
 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
 


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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.48230   -22.75661   -12.97839    -5.39067    -1.58995     0.38687
  in kB     -22.86503   -45.31588   -25.84423   -10.73459    -3.16611     0.77038
  external pressure =      -31.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.34 kB
  Total+kin.   -22.865     -45.316     -25.844     -10.735      -3.166       0.770
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.162095     -0.859646     -1.514021
     -3.22917      2.43406      9.31778        -1.877734     -5.818436     -0.826207
      1.30435     -2.44263      4.67861        -0.170771     -0.168102     -0.039565
      0.37187     -2.35379      5.20558        -0.244569      0.392489      0.449677
      1.29827     -2.43113      3.60230         0.154446      0.205754     -0.284848
      2.15768     -2.84909      5.19020         0.392339      0.129149      0.357967
     -5.12978     -1.65336      9.76418         0.021608     -0.032177      0.033694
     -4.28329     -3.29170      7.86731        -0.083063     -0.060931      0.006516
     -3.41999     -0.78117      7.91444         0.233432     -1.039543     -0.542218
     -1.79607      0.15428      9.82600         1.199871     -0.697885      0.410947
     -1.74916      1.38561      2.46678        -0.017819      0.016722      0.006059
     -1.70967      1.12952      7.37283         0.066167      0.075908      0.098653
     -1.03999      1.90162      4.94680        -0.195721      0.073934     -0.478155
     -0.85112      3.56971      6.97328        -0.260771     -0.015291      0.332419
     -0.83506     -1.35652      7.85285        -0.332488      0.287638     -0.016954
     -0.61020     -1.07006     11.90730        -0.015321      0.015543      0.087164
     -3.58018      1.17288      9.17691         0.457528      7.799969      1.224883
      0.69625     -3.47497      7.74305         0.013654     -0.020551     -0.228557
      0.75016      5.64972      6.69801         0.020089     -0.004829     -0.000105
      0.78321      1.23474      3.10182        -0.457922      0.375405     -0.369023
      0.87286     -1.81622      9.84740        -0.094899     -0.032779     -0.030528
      0.87921      1.55685      6.75592        -0.315954      0.267948      0.240681
      1.46883     -4.91815      9.84039         0.114270      0.091935     -0.108705
      1.81578     -1.11327      7.49732        -0.198411     -0.242236      0.603686
      1.86417     -0.43121      4.90400        -0.016972     -0.113615     -0.900949
      1.88458     -5.80665      7.37163         0.171592      0.151957     -0.027242
      2.01866     -1.26277     12.17390        -0.143394      0.042578     -0.055218
      2.13396     -0.92664      2.36373         0.225325     -0.127355     -0.962967
      3.39190      1.19636      3.44257         0.676106      0.462434     -0.357678
      3.69668      0.91510      6.66566         0.285459      0.249088      0.124630
      4.52391      3.41849      6.99921         0.015373      0.075144      0.031173
     -4.68679     -1.74685      8.19835         0.395848      0.324793     -0.039140
     -1.93172     -0.21899      8.24223        -0.394639     -0.129731      0.124486
     -1.92472     -0.27409     11.38828         0.059993     -0.218376     -0.264063
     -0.74455      5.08303      6.42126         0.046596      0.483441     -0.153547
     -0.63884      2.01252      6.51893         0.629004     -0.310001     -0.163990
     -0.59933      2.04470      3.38672         0.344593     -0.137711      0.173812
      0.65548     -1.91973      8.24279         0.499817      0.289568     -0.087479
      0.70662     -1.90958     11.45012         0.079201      0.006313      0.069155
      0.88540     -4.96879      8.33274        -0.470095     -0.484417      0.315628
      2.05982      0.32184      3.37030        -0.389917     -1.056178      2.703142
      4.92677      1.90799      6.49569        -0.259755     -0.247920      0.056789
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75458235 eV

  ML energy  without entropy=     -316.75458235  ML energy(sigma->0) =     -316.75458235

      MLFF:  cpu time      0.0205: real time      0.0226
     LOOP+:  cpu time      0.0205: real time      0.0226
 Finite differences progress:
  Degree of freedom:  39/126
  Displacement:        1/  2
  Total:              77/252
  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

 
 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
 


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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.50240   -22.74292   -12.90699    -5.36050    -1.74665    -0.08026
  in kB     -22.90506   -45.28862   -25.70206   -10.67451    -3.47816    -0.15982
  external pressure =      -31.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.30 kB
  Total+kin.   -22.905     -45.289     -25.702     -10.675      -3.478      -0.160
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.138743     -0.877069     -1.519389
     -3.22917      2.43406      9.31778        -1.880672     -5.816230     -0.823462
      1.30435     -2.44263      4.67861        -0.171646     -0.166672     -0.039755
      0.37187     -2.35379      5.20558        -0.244846      0.392758      0.449802
      1.29827     -2.43113      3.60230         0.155123      0.206171     -0.285304
      2.15768     -2.84909      5.19020         0.392469      0.129203      0.358256
     -5.12978     -1.65336      9.76418         0.021743     -0.032089      0.044955
     -4.28329     -3.29170      7.86731        -0.070219     -0.003150     -0.025950
     -3.41999     -0.78117      7.91444         0.243846     -1.025248     -0.541990
     -1.79607      0.15428      9.82600         1.200566     -0.694390      0.400503
     -1.74916      1.38561      2.46678        -0.057984      0.010729     -0.071515
     -1.70967      1.12952      7.37283         0.083938      0.115927      0.032435
     -1.03999      1.90162      4.92680        -0.220163      0.064736      0.692505
     -0.85112      3.56971      6.97328        -0.266473     -0.075519      0.295196
     -0.83506     -1.35652      7.85285        -0.334716      0.297342     -0.018954
     -0.61020     -1.07006     11.90730        -0.017290      0.016250      0.086540
     -3.58018      1.17288      9.17691         0.463885      7.797657      1.219550
      0.69625     -3.47497      7.74305         0.013950     -0.018538     -0.229264
      0.75016      5.64972      6.69801         0.014141     -0.012750      0.000996
      0.78321      1.23474      3.10182        -0.400394      0.348875     -0.395018
      0.87286     -1.81622      9.84740        -0.095887     -0.031103     -0.032672
      0.87921      1.55685      6.75592        -0.371367      0.286090      0.209707
      1.46883     -4.91815      9.84039         0.110442      0.094573     -0.122487
      1.81578     -1.11327      7.49732        -0.200743     -0.236776      0.602095
      1.86417     -0.43121      4.90400        -0.016616     -0.115213     -0.892725
      1.88458     -5.80665      7.37163         0.172120      0.151020     -0.028657
      2.01866     -1.26277     12.17390        -0.147919      0.048579     -0.056922
      2.13396     -0.92664      2.36373         0.234264     -0.144647     -0.966676
      3.39190      1.19636      3.44257         0.684679      0.462039     -0.357019
      3.69668      0.91510      6.66566         0.267608      0.246355      0.124170
      4.52391      3.41849      6.99921         0.007210      0.083275      0.029263
     -4.68679     -1.74685      8.19835         0.400680      0.284990     -0.050404
     -1.93172     -0.21899      8.24223        -0.405973     -0.165893      0.142888
     -1.92472     -0.27409     11.38828         0.062058     -0.217032     -0.260674
     -0.74455      5.08303      6.42126         0.045949      0.526657     -0.169999
     -0.63884      2.01252      6.51893         0.528429     -0.341773     -0.582209
     -0.59933      2.04470      3.38672         0.461305     -0.096596     -0.297585
      0.65548     -1.91973      8.24279         0.502290      0.283750     -0.084902
      0.70662     -1.90958     11.45012         0.084242      0.000407      0.072180
      0.88540     -4.96879      8.33274        -0.471940     -0.485447      0.320630
      2.05982      0.32184      3.37030        -0.420034     -1.031851      2.693017
      4.92677      1.90799      6.49569        -0.217312     -0.259397      0.078845
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75244284 eV

  ML energy  without entropy=     -316.75244284  ML energy(sigma->0) =     -316.75244284

      MLFF:  cpu time      0.0215: real time      0.0220
     LOOP+:  cpu time      0.0215: real time      0.0220
 Finite differences progress:
  Degree of freedom:  39/126
  Displacement:        2/  2
  Total:              78/252
  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

 
 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
 


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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.47538   -22.68676   -12.96753    -5.37855    -1.66402     0.14302
  in kB     -22.85126   -45.17680   -25.82262   -10.71046    -3.31360     0.28479
  external pressure =      -31.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.28 kB
  Total+kin.   -22.851     -45.177     -25.823     -10.710      -3.314       0.285
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.156421     -0.863462     -1.515935
     -3.22917      2.43406      9.31778        -1.881110     -5.823478     -0.823359
      1.30435     -2.44263      4.67861        -0.169136     -0.167334     -0.039732
      0.37187     -2.35379      5.20558        -0.245011      0.392729      0.449212
      1.29827     -2.43113      3.60230         0.153459      0.208289     -0.282645
      2.15768     -2.84909      5.19020         0.392877      0.129702      0.358181
     -5.12978     -1.65336      9.76418         0.015823     -0.034703      0.044612
     -4.28329     -3.29170      7.86731        -0.077079     -0.032002     -0.009842
     -3.41999     -0.78117      7.91444         0.239093     -1.031312     -0.542289
     -1.79607      0.15428      9.82600         1.201294     -0.694743      0.402514
     -1.74916      1.38561      2.46678        -0.037276      0.013577     -0.032274
     -1.70967      1.12952      7.37283         0.072435      0.107781      0.061987
     -1.03999      1.90162      4.93680        -0.209906      0.072422      0.109748
     -0.84112      3.56971      6.97328        -0.319889     -0.028788      0.324812
     -0.83506     -1.35652      7.85285        -0.334294      0.293925     -0.018494
     -0.61020     -1.07006     11.90730        -0.014276      0.015757      0.086743
     -3.58018      1.17288      9.17691         0.462111      7.802232      1.222309
      0.69625     -3.47497      7.74305         0.013763     -0.019692     -0.229523
      0.75016      5.64972      6.69801         0.025988      0.011348     -0.002733
      0.78321      1.23474      3.10182        -0.428276      0.360237     -0.382628
      0.87286     -1.81622      9.84740        -0.094965     -0.032139     -0.031688
      0.87921      1.55685      6.75592        -0.335589      0.256231      0.223082
      1.46883     -4.91815      9.84039         0.112688      0.093487     -0.115561
      1.81578     -1.11327      7.49732        -0.199145     -0.242337      0.603875
      1.86417     -0.43121      4.90400        -0.016318     -0.117697     -0.900845
      1.88458     -5.80665      7.37163         0.172244      0.154034     -0.027459
      2.01866     -1.26277     12.17390        -0.145052      0.045692     -0.055658
      2.13396     -0.92664      2.36373         0.228661     -0.151315     -0.969993
      3.39190      1.19636      3.44257         0.679021      0.460743     -0.358118
      3.69668      0.91510      6.66566         0.278819      0.247618      0.124183
      4.52391      3.41849      6.99921         0.012123      0.079213      0.030321
     -4.68679     -1.74685      8.19835         0.398707      0.303944     -0.045508
     -1.93172     -0.21899      8.24223        -0.400513     -0.150432      0.137553
     -1.92472     -0.27409     11.38828         0.053356     -0.222248     -0.260931
     -0.74455      5.08303      6.42126         0.075492      0.516847     -0.166753
     -0.63884      2.01252      6.51893         0.609530     -0.349845     -0.386912
     -0.59933      2.04470      3.38672         0.400587     -0.117129     -0.054003
      0.65548     -1.91973      8.24279         0.501531      0.287418     -0.086152
      0.70662     -1.90958     11.45012         0.079645      0.003854      0.070872
      0.88540     -4.96879      8.33274        -0.470118     -0.485697      0.317645
      2.05982      0.32184      3.37030        -0.404692     -1.038801      2.703510
      4.92677      1.90799      6.49569        -0.240183     -0.253925      0.067877
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75352077 eV

  ML energy  without entropy=     -316.75352077  ML energy(sigma->0) =     -316.75352077

      MLFF:  cpu time      0.0210: real time      0.0272
     LOOP+:  cpu time      0.0210: real time      0.0272
 Finite differences progress:
  Degree of freedom:  40/126
  Displacement:        1/  2
  Total:              79/252
  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

 
 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
 


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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.51473   -22.81650   -12.95546    -5.37378    -1.67167     0.16454
  in kB     -22.92961   -45.43515   -25.79857   -10.70096    -3.32884     0.32766
  external pressure =      -31.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.39 kB
  Total+kin.   -22.930     -45.435     -25.799     -10.701      -3.329       0.328
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.144436     -0.873275     -1.517472
     -3.22917      2.43406      9.31778        -1.877265     -5.811113     -0.826325
      1.30435     -2.44263      4.67861        -0.173316     -0.167416     -0.039541
      0.37187     -2.35379      5.20558        -0.244417      0.392520      0.450294
      1.29827     -2.43113      3.60230         0.156128      0.203609     -0.287609
      2.15768     -2.84909      5.19020         0.391929      0.128651      0.358089
     -5.12978     -1.65336      9.76418         0.027562     -0.029567      0.034060
     -4.28329     -3.29170      7.86731        -0.076245     -0.032170     -0.009558
     -3.41999     -0.78117      7.91444         0.238181     -1.033493     -0.541914
     -1.79607      0.15428      9.82600         1.199146     -0.697531      0.408926
     -1.74916      1.38561      2.46678        -0.038283      0.013976     -0.032621
     -1.70967      1.12952      7.37283         0.077870      0.084340      0.068570
     -1.03999      1.90162      4.93680        -0.197043      0.069040      0.104050
     -0.86112      3.56971      6.97328        -0.206846     -0.061904      0.301869
     -0.83506     -1.35652      7.85285        -0.332922      0.291124     -0.017431
     -0.61020     -1.07006     11.90730        -0.018345      0.016045      0.086955
     -3.58018      1.17288      9.17691         0.459259      7.795346      1.222175
      0.69625     -3.47497      7.74305         0.013839     -0.019397     -0.228286
      0.75016      5.64972      6.69801         0.008330     -0.028700      0.003611
      0.78321      1.23474      3.10182        -0.430119      0.364059     -0.381436
      0.87286     -1.81622      9.84740        -0.095824     -0.031740     -0.031519
      0.87921      1.55685      6.75592        -0.351844      0.297643      0.227323
      1.46883     -4.91815      9.84039         0.112044      0.093035     -0.115624
      1.81578     -1.11327      7.49732        -0.200008     -0.236672      0.601906
      1.86417     -0.43121      4.90400        -0.017278     -0.111116     -0.892845
      1.88458     -5.80665      7.37163         0.171466      0.148930     -0.028445
      2.01866     -1.26277     12.17390        -0.146245      0.045466     -0.056469
      2.13396     -0.92664      2.36373         0.230946     -0.120627     -0.959625
      3.39190      1.19636      3.44257         0.681760      0.463723     -0.356583
      3.69668      0.91510      6.66566         0.274252      0.247829      0.124617
      4.52391      3.41849      6.99921         0.010482      0.079201      0.030102
     -4.68679     -1.74685      8.19835         0.397812      0.305845     -0.044065
     -1.93172     -0.21899      8.24223        -0.400079     -0.145256      0.129862
     -1.92472     -0.27409     11.38828         0.068701     -0.213154     -0.263779
     -0.74455      5.08303      6.42126         0.016705      0.491840     -0.156341
     -0.63884      2.01252      6.51893         0.543435     -0.302251     -0.373604
     -0.59933      2.04470      3.38672         0.400421     -0.118823     -0.054580
      0.65548     -1.91973      8.24279         0.500598      0.285886     -0.086229
      0.70662     -1.90958     11.45012         0.083790      0.002862      0.070473
      0.88540     -4.96879      8.33274        -0.471911     -0.484169      0.318594
      2.05982      0.32184      3.37030        -0.405269     -1.049198      2.692708
      4.92677      1.90799      6.49569        -0.236963     -0.253395      0.067713
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75879197 eV

  ML energy  without entropy=     -316.75879197  ML energy(sigma->0) =     -316.75879197

      MLFF:  cpu time      0.0216: real time      0.0258
     LOOP+:  cpu time      0.0216: real time      0.0258
 Finite differences progress:
  Degree of freedom:  40/126
  Displacement:        2/  2
  Total:              80/252
  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

 
 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
 


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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.50254   -22.69799   -12.94626    -5.31456    -1.95068     0.16555
  in kB     -22.90533   -45.19917   -25.78025   -10.58304    -3.88445     0.32967
  external pressure =      -31.29 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.29 kB
  Total+kin.   -22.905     -45.199     -25.780     -10.583      -3.884       0.330
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.140877     -0.876450     -1.518490
     -3.22917      2.43406      9.31778        -1.881552     -5.818462     -0.822614
      1.30435     -2.44263      4.67861        -0.171266     -0.165716     -0.040372
      0.37187     -2.35379      5.20558        -0.244583      0.392656      0.450105
      1.29827     -2.43113      3.60230         0.156847      0.206939     -0.287494
      2.15768     -2.84909      5.19020         0.392225      0.129330      0.357866
     -5.12978     -1.65336      9.76418         0.021980     -0.023297      0.010054
     -4.28329     -3.29170      7.86731        -0.076655     -0.036806     -0.009368
     -3.41999     -0.78117      7.91444         0.245181     -1.027546     -0.545992
     -1.79607      0.15428      9.82600         1.203662     -0.693017      0.397577
     -1.74916      1.38561      2.46678        -0.036903      0.014389     -0.028611
     -1.70967      1.12952      7.37283         0.087205      0.135904      0.054132
     -1.03999      1.90162      4.93680        -0.204595      0.081664      0.136989
     -0.85112      3.57971      6.97328        -0.248629     -0.631413      0.340963
     -0.83506     -1.35652      7.85285        -0.335152      0.297884     -0.019481
     -0.61020     -1.07006     11.90730        -0.012606      0.015464      0.086794
     -3.58018      1.17288      9.17691         0.464025      7.800582      1.219438
      0.69625     -3.47497      7.74305         0.013911     -0.018136     -0.229257
      0.75016      5.64972      6.69801         0.045692      0.018008     -0.005022
      0.78321      1.23474      3.10182        -0.436239      0.368642     -0.377260
      0.87286     -1.81622      9.84740        -0.095521     -0.031556     -0.032491
      0.87921      1.55685      6.75592        -0.368313      0.301729      0.229228
      1.46883     -4.91815      9.84039         0.112656      0.093723     -0.114564
      1.81578     -1.11327      7.49732        -0.200634     -0.236045      0.602203
      1.86417     -0.43121      4.90400        -0.018733     -0.111150     -0.888757
      1.88458     -5.80665      7.37163         0.173642      0.155368     -0.027080
      2.01866     -1.26277     12.17390        -0.146535      0.045733     -0.059464
      2.13396     -0.92664      2.36373         0.214313     -0.095620     -0.950948
      3.39190      1.19636      3.44257         0.682982      0.467095     -0.354728
      3.69668      0.91510      6.66566         0.273220      0.247984      0.125267
      4.52391      3.41849      6.99921         0.011311      0.078505      0.030220
     -4.68679     -1.74685      8.19835         0.392832      0.307773     -0.030089
     -1.93172     -0.21899      8.24223        -0.405877     -0.162745      0.147412
     -1.92472     -0.27409     11.38828         0.046203     -0.226519     -0.258887
     -0.74455      5.08303      6.42126         0.059945      0.750863     -0.239558
     -0.63884      2.01252      6.51893         0.549834     -0.126559     -0.327761
     -0.59933      2.04470      3.38672         0.406158     -0.114871     -0.070190
      0.65548     -1.91973      8.24279         0.502280      0.284093     -0.085128
      0.70662     -1.90958     11.45012         0.081110      0.004376      0.072306
      0.88540     -4.96879      8.33274        -0.472439     -0.488087      0.316602
      2.05982      0.32184      3.37030        -0.401754     -1.061650      2.680489
      4.92677      1.90799      6.49569        -0.238350     -0.253064      0.065961
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75305500 eV

  ML energy  without entropy=     -316.75305500  ML energy(sigma->0) =     -316.75305500

      MLFF:  cpu time      0.0202: real time      0.0224
     LOOP+:  cpu time      0.0202: real time      0.0224
 Finite differences progress:
  Degree of freedom:  41/126
  Displacement:        1/  2
  Total:              81/252
  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

 
 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
 


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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.48536   -22.76999   -12.97163    -5.43945    -1.38736     0.13979
  in kB     -22.87113   -45.34254   -25.83077   -10.83174    -2.76269     0.27838
  external pressure =      -31.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.35 kB
  Total+kin.   -22.871     -45.343     -25.831     -10.832      -2.763       0.278
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.160001     -0.860237     -1.514930
     -3.22917      2.43406      9.31778        -1.876834     -5.816236     -0.827076
      1.30435     -2.44263      4.67861        -0.171142     -0.169029     -0.038946
      0.37187     -2.35379      5.20558        -0.244833      0.392596      0.449378
      1.29827     -2.43113      3.60230         0.152645      0.205024     -0.282623
      2.15768     -2.84909      5.19020         0.392587      0.129035      0.358341
     -5.12978     -1.65336      9.76418         0.021395     -0.041068      0.068552
     -4.28329     -3.29170      7.86731        -0.076666     -0.027361     -0.010067
     -3.41999     -0.78117      7.91444         0.232107     -1.037245     -0.538213
     -1.79607      0.15428      9.82600         1.196779     -0.699253      0.413875
     -1.74916      1.38561      2.46678        -0.038665      0.013165     -0.036275
     -1.70967      1.12952      7.37283         0.062862      0.055678      0.076540
     -1.03999      1.90162      4.93680        -0.202340      0.059914      0.076762
     -0.85112      3.55971      6.97328        -0.281764      0.539434      0.297132
     -0.83506     -1.35652      7.85285        -0.332061      0.287225     -0.016433
     -0.61020     -1.07006     11.90730        -0.020015      0.016327      0.086910
     -3.58018      1.17288      9.17691         0.457341      7.797045      1.225066
      0.69625     -3.47497      7.74305         0.013693     -0.020954     -0.228558
      0.75016      5.64972      6.69801        -0.011212     -0.035415      0.005863
      0.78321      1.23474      3.10182        -0.422140      0.355637     -0.386835
      0.87286     -1.81622      9.84740        -0.095263     -0.032328     -0.030710
      0.87921      1.55685      6.75592        -0.319005      0.252260      0.221134
      1.46883     -4.91815      9.84039         0.112078      0.092802     -0.116615
      1.81578     -1.11327      7.49732        -0.198520     -0.242964      0.603582
      1.86417     -0.43121      4.90400        -0.014835     -0.117723     -0.904963
      1.88458     -5.80665      7.37163         0.170058      0.147595     -0.028825
      2.01866     -1.26277     12.17390        -0.144773      0.045421     -0.052660
      2.13396     -0.92664      2.36373         0.244997     -0.175818     -0.978565
      3.39190      1.19636      3.44257         0.677807      0.457372     -0.359962
      3.69668      0.91510      6.66566         0.279851      0.247469      0.123541
      4.52391      3.41849      6.99921         0.011286      0.079906      0.030216
     -4.68679     -1.74685      8.19835         0.403684      0.302031     -0.059369
     -1.93172     -0.21899      8.24223        -0.394740     -0.132869      0.119956
     -1.92472     -0.27409     11.38828         0.075769     -0.208939     -0.265855
     -0.74455      5.08303      6.42126         0.033734      0.273740     -0.090103
     -0.63884      2.01252      6.51893         0.605717     -0.540222     -0.437520
     -0.59933      2.04470      3.38672         0.394855     -0.121075     -0.038371
      0.65548     -1.91973      8.24279         0.499824      0.289239     -0.087261
      0.70662     -1.90958     11.45012         0.082331      0.002352      0.069045
      0.88540     -4.96879      8.33274        -0.469611     -0.481815      0.319621
      2.05982      0.32184      3.37030        -0.408192     -1.026458      2.715584
      4.92677      1.90799      6.49569        -0.238787     -0.254258      0.069637
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75396879 eV

  ML energy  without entropy=     -316.75396879  ML energy(sigma->0) =     -316.75396879

      MLFF:  cpu time      0.0196: real time      0.0327
     LOOP+:  cpu time      0.0196: real time      0.0327
 Finite differences progress:
  Degree of freedom:  41/126
  Displacement:        2/  2
  Total:              82/252
  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

 
 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
 


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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.48938   -22.96984   -13.05459    -5.37295    -1.65081     0.15059
  in kB     -22.87913   -45.74050   -25.99598   -10.69930    -3.28731     0.29988
  external pressure =      -31.54 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.54 kB
  Total+kin.   -22.879     -45.740     -25.996     -10.699      -3.287       0.300
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.149526     -0.869259     -1.517245
     -3.22917      2.43406      9.31778        -1.876347     -5.811391     -0.826230
      1.30435     -2.44263      4.67861        -0.174100     -0.167461     -0.039668
      0.37187     -2.35379      5.20558        -0.244440      0.393028      0.450004
      1.29827     -2.43113      3.60230         0.156758      0.204551     -0.285301
      2.15768     -2.84909      5.19020         0.392811      0.128514      0.357458
     -5.12978     -1.65336      9.76418         0.021215     -0.048141      0.057381
     -4.28329     -3.29170      7.86731        -0.077532     -0.032241     -0.007015
     -3.41999     -0.78117      7.91444         0.235256     -1.034973     -0.540162
     -1.79607      0.15428      9.82600         1.199435     -0.696955      0.406179
     -1.74916      1.38561      2.46678        -0.035977      0.014564     -0.028708
     -1.70967      1.12952      7.37283         0.071661      0.085951      0.062143
     -1.03999      1.90162      4.93680        -0.204606      0.088984      0.125387
     -0.85112      3.56971      6.98328        -0.252116     -0.023960      0.209233
     -0.83506     -1.35652      7.85285        -0.333893      0.291314     -0.017533
     -0.61020     -1.07006     11.90730        -0.016122      0.015903      0.086994
     -3.58018      1.17288      9.17691         0.459236      7.794176      1.221978
      0.69625     -3.47497      7.74305         0.013924     -0.019327     -0.228266
      0.75016      5.64972      6.69801         0.016643     -0.009327     -0.004877
      0.78321      1.23474      3.10182        -0.432590      0.364326     -0.379997
      0.87286     -1.81622      9.84740        -0.095325     -0.032035     -0.031192
      0.87921      1.55685      6.75592        -0.342313      0.276390      0.218448
      1.46883     -4.91815      9.84039         0.112558      0.093404     -0.115051
      1.81578     -1.11327      7.49732        -0.199662     -0.239127      0.602858
      1.86417     -0.43121      4.90400        -0.017137     -0.111939     -0.896391
      1.88458     -5.80665      7.37163         0.171858      0.150783     -0.027802
      2.01866     -1.26277     12.17390        -0.143970      0.045089     -0.052734
      2.13396     -0.92664      2.36373         0.226090     -0.127509     -0.968501
      3.39190      1.19636      3.44257         0.680173      0.462881     -0.357271
      3.69668      0.91510      6.66566         0.276696      0.248064      0.124787
      4.52391      3.41849      6.99921         0.012077      0.079230      0.030653
     -4.68679     -1.74685      8.19835         0.402282      0.305308     -0.056876
     -1.93172     -0.21899      8.24223        -0.397129     -0.144300      0.131747
     -1.92472     -0.27409     11.38828         0.063180     -0.216224     -0.263206
     -0.74455      5.08303      6.42126         0.040830      0.429762     -0.103741
     -0.63884      2.01252      6.51893         0.568839     -0.272830     -0.333825
     -0.59933      2.04470      3.38672         0.404597     -0.117896     -0.066312
      0.65548     -1.91973      8.24279         0.500882      0.286797     -0.086570
      0.70662     -1.90958     11.45012         0.079894      0.003113      0.068960
      0.88540     -4.96879      8.33274        -0.471356     -0.485081      0.317990
      2.05982      0.32184      3.37030        -0.402124     -1.048438      2.696657
      4.92677      1.90799      6.49569        -0.240629     -0.253719      0.065617
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75905495 eV

  ML energy  without entropy=     -316.75905495  ML energy(sigma->0) =     -316.75905495

      MLFF:  cpu time      0.0196: real time      0.0334
     LOOP+:  cpu time      0.0196: real time      0.0334
 Finite differences progress:
  Degree of freedom:  42/126
  Displacement:        1/  2
  Total:              83/252
  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

 
 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
 


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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.49954   -22.52896   -12.87019    -5.37963    -1.68510     0.15698
  in kB     -22.89936   -44.86257   -25.62878   -10.71261    -3.35559     0.31261
  external pressure =      -31.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.13 kB
  Total+kin.   -22.899     -44.863     -25.629     -10.713      -3.356       0.313
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.151294     -0.867497     -1.516167
     -3.22917      2.43406      9.31778        -1.882030     -5.823203     -0.823434
      1.30435     -2.44263      4.67861        -0.168404     -0.167281     -0.039622
      0.37187     -2.35379      5.20558        -0.244999      0.392238      0.449499
      1.29827     -2.43113      3.60230         0.152825      0.207348     -0.284870
      2.15768     -2.84909      5.19020         0.392011      0.129817      0.358803
     -5.12978     -1.65336      9.76418         0.022099     -0.015806      0.021041
     -4.28329     -3.29170      7.86731        -0.075786     -0.031936     -0.012409
     -3.41999     -0.78117      7.91444         0.242035     -1.029821     -0.544043
     -1.79607      0.15428      9.82600         1.201002     -0.695324      0.405267
     -1.74916      1.38561      2.46678        -0.039594      0.012991     -0.036188
     -1.70967      1.12952      7.37283         0.078617      0.106228      0.068335
     -1.03999      1.90162      4.93680        -0.202410      0.052124      0.088152
     -0.85112      3.56971      6.96328        -0.275059     -0.067800      0.416999
     -0.83506     -1.35652      7.85285        -0.333322      0.293736     -0.018387
     -0.61020     -1.07006     11.90730        -0.016514      0.015895      0.086701
     -3.58018      1.17288      9.17691         0.462137      7.803406      1.222505
      0.69625     -3.47497      7.74305         0.013683     -0.019761     -0.229551
      0.75016      5.64972      6.69801         0.017564     -0.008298      0.005775
      0.78321      1.23474      3.10182        -0.425790      0.359961     -0.384076
      0.87286     -1.81622      9.84740        -0.095469     -0.031843     -0.032018
      0.87921      1.55685      6.75592        -0.345249      0.277781      0.231954
      1.46883     -4.91815      9.84039         0.112167      0.093116     -0.116143
      1.81578     -1.11327      7.49732        -0.199492     -0.239878      0.602916
      1.86417     -0.43121      4.90400        -0.016456     -0.116879     -0.897301
      1.88458     -5.80665      7.37163         0.171848      0.152176     -0.028110
      2.01866     -1.26277     12.17390        -0.147342      0.046064     -0.059402
      2.13396     -0.92664      2.36373         0.233495     -0.144574     -0.961200
      3.39190      1.19636      3.44257         0.680611      0.461576     -0.357440
      3.69668      0.91510      6.66566         0.276361      0.247382      0.124016
      4.52391      3.41849      6.99921         0.010518      0.079181      0.029782
     -4.68679     -1.74685      8.19835         0.394211      0.304474     -0.032628
     -1.93172     -0.21899      8.24223        -0.403492     -0.151414      0.135666
     -1.92472     -0.27409     11.38828         0.058929     -0.219145     -0.261509
     -0.74455      5.08303      6.42126         0.051744      0.581064     -0.218990
     -0.63884      2.01252      6.51893         0.584636     -0.380266     -0.426091
     -0.59933      2.04470      3.38672         0.396394     -0.118042     -0.042246
      0.65548     -1.91973      8.24279         0.501243      0.286503     -0.085803
      0.70662     -1.90958     11.45012         0.083586      0.003610      0.072393
      0.88540     -4.96879      8.33274        -0.470676     -0.484775      0.318257
      2.05982      0.32184      3.37030        -0.407859     -1.039529      2.699586
      4.92677      1.90799      6.49569        -0.236479     -0.253599      0.069982
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75278412 eV

  ML energy  without entropy=     -316.75278412  ML energy(sigma->0) =     -316.75278412

      MLFF:  cpu time      0.0213: real time      0.0217
     LOOP+:  cpu time      0.0213: real time      0.0217
 Finite differences progress:
  Degree of freedom:  42/126
  Displacement:        2/  2
  Total:              84/252
  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

 
 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
 


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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.28923   -22.84869   -12.95563    -5.33822    -1.74595     0.28332
  in kB     -22.48056   -45.49925   -25.79892   -10.63015    -3.47677     0.56419
  external pressure =      -31.26 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.26 kB
  Total+kin.   -22.481     -45.499     -25.799     -10.630      -3.477       0.564
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.153482     -0.883189     -1.506834
     -3.22917      2.43406      9.31778        -1.880660     -5.813410     -0.823242
      1.30435     -2.44263      4.67861        -0.171907     -0.167043     -0.038596
      0.37187     -2.35379      5.20558        -0.243205      0.393271      0.450844
      1.29827     -2.43113      3.60230         0.154725      0.206086     -0.284498
      2.15768     -2.84909      5.19020         0.392613      0.129497      0.358370
     -5.12978     -1.65336      9.76418         0.024252     -0.030897      0.036174
     -4.28329     -3.29170      7.86731        -0.074679     -0.028579     -0.009389
     -3.41999     -0.78117      7.91444         0.280733     -1.034053     -0.544892
     -1.79607      0.15428      9.82600         1.201391     -0.707110      0.383841
     -1.74916      1.38561      2.46678        -0.037052      0.014002     -0.031932
     -1.70967      1.12952      7.37283         0.071416      0.074101      0.072236
     -1.03999      1.90162      4.93680        -0.204140      0.070848      0.107997
     -0.85112      3.56971      6.97328        -0.264343     -0.047099      0.313473
     -0.82506     -1.35652      7.85285        -0.742017      0.510889     -0.030286
     -0.61020     -1.07006     11.90730        -0.019216      0.017528      0.087677
     -3.58018      1.17288      9.17691         0.457971      7.797551      1.221752
      0.69625     -3.47497      7.74305         0.022563     -0.044861     -0.227155
      0.75016      5.64972      6.69801         0.017621     -0.008291     -0.001194
      0.78321      1.23474      3.10182        -0.429405      0.362943     -0.382378
      0.87286     -1.81622      9.84740        -0.087292     -0.036750     -0.004803
      0.87921      1.55685      6.75592        -0.346608      0.280045      0.224255
      1.46883     -4.91815      9.84039         0.113574      0.090785     -0.112541
      1.81578     -1.11327      7.49732        -0.165839     -0.232655      0.595306
      1.86417     -0.43121      4.90400        -0.016658     -0.113729     -0.901399
      1.88458     -5.80665      7.37163         0.173746      0.146908     -0.031013
      2.01866     -1.26277     12.17390        -0.138924      0.047653     -0.051075
      2.13396     -0.92664      2.36373         0.230247     -0.136220     -0.965832
      3.39190      1.19636      3.44257         0.678099      0.459370     -0.357495
      3.69668      0.91510      6.66566         0.279297      0.250221      0.123388
      4.52391      3.41849      6.99921         0.011430      0.077323      0.033168
     -4.68679     -1.74685      8.19835         0.381476      0.292828     -0.042834
     -1.93172     -0.21899      8.24223        -0.274514     -0.243026      0.099668
     -1.92472     -0.27409     11.38828         0.062234     -0.219377     -0.251456
     -0.74455      5.08303      6.42126         0.045202      0.504601     -0.158761
     -0.63884      2.01252      6.51893         0.585735     -0.322416     -0.385265
     -0.59933      2.04470      3.38672         0.399928     -0.120534     -0.054307
      0.65548     -1.91973      8.24279         0.697494      0.227310     -0.046446
      0.70662     -1.90958     11.45012         0.083630      0.002336      0.055006
      0.88540     -4.96879      8.33274        -0.471331     -0.470336      0.314315
      2.05982      0.32184      3.37030        -0.404009     -1.043903      2.700215
      4.92677      1.90799      6.49569        -0.240096     -0.252618      0.065934
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75106722 eV

  ML energy  without entropy=     -316.75106722  ML energy(sigma->0) =     -316.75106722

      MLFF:  cpu time      0.0201: real time      0.0253
     LOOP+:  cpu time      0.0201: real time      0.0253
 Finite differences progress:
  Degree of freedom:  43/126
  Displacement:        1/  2
  Total:              85/252
  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

 
 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
 


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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.68443   -22.64287   -12.96519    -5.42440    -1.59015     0.02710
  in kB     -23.26753   -45.08940   -25.81796   -10.80176    -3.16650     0.05396
  external pressure =      -31.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.39 kB
  Total+kin.   -23.268     -45.089     -25.818     -10.802      -3.167       0.054
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.147389     -0.853534     -1.526574
     -3.22917      2.43406      9.31778        -1.877737     -5.821278     -0.826450
      1.30435     -2.44263      4.67861        -0.170535     -0.167714     -0.040677
      0.37187     -2.35379      5.20558        -0.246192      0.391953      0.448566
      1.29827     -2.43113      3.60230         0.154864      0.205815     -0.285669
      2.15768     -2.84909      5.19020         0.392191      0.128870      0.357879
     -5.12978     -1.65336      9.76418         0.019126     -0.033365      0.042471
     -4.28329     -3.29170      7.86731        -0.078638     -0.035591     -0.010041
     -3.41999     -0.78117      7.91444         0.195758     -1.030670     -0.539334
     -1.79607      0.15428      9.82600         1.199236     -0.685166      0.427631
     -1.74916      1.38561      2.46678        -0.038523      0.013547     -0.032984
     -1.70967      1.12952      7.37283         0.079027      0.118052      0.058279
     -1.03999      1.90162      4.93680        -0.202840      0.070568      0.105768
     -0.85112      3.56971      6.97328        -0.262971     -0.044008      0.314044
     -0.84506     -1.35652      7.85285         0.067253      0.073779     -0.010907
     -0.61020     -1.07006     11.90730        -0.013397      0.014271      0.086007
     -3.58018      1.17288      9.17691         0.463562      7.799947      1.222678
      0.69625     -3.47497      7.74305         0.005074      0.005543     -0.230632
      0.75016      5.64972      6.69801         0.016636     -0.009272      0.002072
      0.78321      1.23474      3.10182        -0.428984      0.361362     -0.381693
      0.87286     -1.81622      9.84740        -0.103491     -0.027171     -0.058214
      0.87921      1.55685      6.75592        -0.340928      0.274009      0.226168
      1.46883     -4.91815      9.84039         0.111154      0.095738     -0.118652
      1.81578     -1.11327      7.49732        -0.232735     -0.246288      0.610328
      1.86417     -0.43121      4.90400        -0.016946     -0.115089     -0.892261
      1.88458     -5.80665      7.37163         0.169958      0.156098     -0.024899
      2.01866     -1.26277     12.17390        -0.152396      0.043499     -0.061086
      2.13396     -0.92664      2.36373         0.229343     -0.135766     -0.963805
      3.39190      1.19636      3.44257         0.682703      0.465121     -0.357206
      3.69668      0.91510      6.66566         0.273773      0.245228      0.125421
      4.52391      3.41849      6.99921         0.011168      0.081094      0.027248
     -4.68679     -1.74685      8.19835         0.415077      0.317009     -0.046690
     -1.93172     -0.21899      8.24223        -0.530100     -0.046786      0.169675
     -1.92472     -0.27409     11.38828         0.059812     -0.216047     -0.273258
     -0.74455      5.08303      6.42126         0.047323      0.505396     -0.164824
     -0.63884      2.01252      6.51893         0.567798     -0.330501     -0.375539
     -0.59933      2.04470      3.38672         0.401059     -0.115419     -0.054180
      0.65548     -1.91973      8.24279         0.315804      0.340782     -0.122619
      0.70662     -1.90958     11.45012         0.079832      0.004382      0.086400
      0.88540     -4.96879      8.33274        -0.470718     -0.499567      0.321947
      2.05982      0.32184      3.37030        -0.405965     -1.044125      2.695953
      4.92677      1.90799      6.49569        -0.237045     -0.254708      0.069659
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75776447 eV

  ML energy  without entropy=     -316.75776447  ML energy(sigma->0) =     -316.75776447

      MLFF:  cpu time      0.0210: real time      0.0229
     LOOP+:  cpu time      0.0210: real time      0.0229
 Finite differences progress:
  Degree of freedom:  43/126
  Displacement:        2/  2
  Total:              86/252
  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

 
 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
 


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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.49057   -22.59796   -12.93709    -5.46610    -1.60388     0.07430
  in kB     -22.88150   -44.99996   -25.76200   -10.88481    -3.19385     0.14795
  external pressure =      -31.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.21 kB
  Total+kin.   -22.881     -45.000     -25.762     -10.885      -3.194       0.148
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.152138     -0.865590     -1.517134
     -3.22917      2.43406      9.31778        -1.877030     -5.821355     -0.826823
      1.30435     -2.44263      4.67861        -0.170250     -0.167377     -0.040399
      0.37187     -2.35379      5.20558        -0.245149      0.392691      0.448854
      1.29827     -2.43113      3.60230         0.154542      0.205932     -0.285146
      2.15768     -2.84909      5.19020         0.392352      0.129535      0.358338
     -5.12978     -1.65336      9.76418         0.021093     -0.032532      0.039696
     -4.28329     -3.29170      7.86731        -0.075673     -0.032803     -0.010408
     -3.41999     -0.78117      7.91444         0.226761     -1.039674     -0.540839
     -1.79607      0.15428      9.82600         1.190900     -0.692040      0.429171
     -1.74916      1.38561      2.46678        -0.037959      0.014177     -0.033272
     -1.70967      1.12952      7.37283         0.068970      0.126625      0.054475
     -1.03999      1.90162      4.93680        -0.202606      0.071712      0.102011
     -0.85112      3.56971      6.97328        -0.262255     -0.040270      0.312563
     -0.83506     -1.34652      7.85285        -0.112722      0.068223     -0.042146
     -0.61020     -1.07006     11.90730        -0.014894      0.014571      0.086780
     -3.58018      1.17288      9.17691         0.461618      7.797732      1.222765
      0.69625     -3.47497      7.74305        -0.007210      0.008466     -0.230818
      0.75016      5.64972      6.69801         0.016406     -0.009333      0.001372
      0.78321      1.23474      3.10182        -0.428263      0.362732     -0.382857
      0.87286     -1.81622      9.84740        -0.102575     -0.036280     -0.043309
      0.87921      1.55685      6.75592        -0.340354      0.278020      0.223919
      1.46883     -4.91815      9.84039         0.111023      0.095998     -0.119894
      1.81578     -1.11327      7.49732        -0.202339     -0.250128      0.604586
      1.86417     -0.43121      4.90400        -0.016288     -0.114815     -0.897510
      1.88458     -5.80665      7.37163         0.169265      0.157133     -0.024247
      2.01866     -1.26277     12.17390        -0.147497      0.044750     -0.057892
      2.13396     -0.92664      2.36373         0.229829     -0.135089     -0.964550
      3.39190      1.19636      3.44257         0.682599      0.466010     -0.357862
      3.69668      0.91510      6.66566         0.277183      0.248282      0.123475
      4.52391      3.41849      6.99921         0.011370      0.080044      0.028825
     -4.68679     -1.74685      8.19835         0.402365      0.309932     -0.044760
     -1.93172     -0.21899      8.24223        -0.505524     -0.007232      0.170622
     -1.92472     -0.27409     11.38828         0.061133     -0.215233     -0.273234
     -0.74455      5.08303      6.42126         0.046960      0.502841     -0.161635
     -0.63884      2.01252      6.51893         0.566118     -0.335760     -0.370105
     -0.59933      2.04470      3.38672         0.399144     -0.118464     -0.050915
      0.65548     -1.91973      8.24279         0.445553      0.338451     -0.101530
      0.70662     -1.90958     11.45012         0.080612      0.004148      0.077231
      0.88540     -4.96879      8.33274        -0.469410     -0.502203      0.323000
      2.05982      0.32184      3.37030        -0.406715     -1.046391      2.698752
      4.92677      1.90799      6.49569        -0.238946     -0.255434      0.070848
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75824614 eV

  ML energy  without entropy=     -316.75824614  ML energy(sigma->0) =     -316.75824614

      MLFF:  cpu time      0.0208: real time      0.0224
     LOOP+:  cpu time      0.0208: real time      0.0224
 Finite differences progress:
  Degree of freedom:  44/126
  Displacement:        1/  2
  Total:              87/252
  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

 
 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
 


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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.49051   -22.90185   -12.98464    -5.29050    -1.73055     0.23124
  in kB     -22.88138   -45.60511   -25.85669   -10.53512    -3.44609     0.46047
  external pressure =      -31.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.45 kB
  Total+kin.   -22.881     -45.605     -25.857     -10.535      -3.446       0.460
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.148756     -0.871036     -1.516314
     -3.22917      2.43406      9.31778        -1.881365     -5.813313     -0.822861
      1.30435     -2.44263      4.67861        -0.172180     -0.167390     -0.038903
      0.37187     -2.35379      5.20558        -0.244257      0.392527      0.450590
      1.29827     -2.43113      3.60230         0.155040      0.205968     -0.285023
      2.15768     -2.84909      5.19020         0.392447      0.128821      0.357903
     -5.12978     -1.65336      9.76418         0.022276     -0.031723      0.038937
     -4.28329     -3.29170      7.86731        -0.077637     -0.031347     -0.009025
     -3.41999     -0.78117      7.91444         0.250442     -1.025211     -0.543405
     -1.79607      0.15428      9.82600         1.209475     -0.700239      0.382539
     -1.74916      1.38561      2.46678        -0.037615      0.013377     -0.031638
     -1.70967      1.12952      7.37283         0.081125      0.066097      0.075823
     -1.03999      1.90162      4.93680        -0.204372      0.069726      0.111715
     -0.85112      3.56971      6.97328        -0.265056     -0.050930      0.314961
     -0.83506     -1.36652      7.85285        -0.549759      0.512385      0.004060
     -0.61020     -1.07006     11.90730        -0.017704      0.017220      0.086906
     -3.58018      1.17288      9.17691         0.459882      7.799746      1.221683
      0.69625     -3.47497      7.74305         0.035176     -0.047967     -0.227055
      0.75016      5.64972      6.69801         0.017833     -0.008239     -0.000483
      0.78321      1.23474      3.10182        -0.430132      0.361563     -0.381210
      0.87286     -1.81622      9.84740        -0.088259     -0.027485     -0.020009
      0.87921      1.55685      6.75592        -0.347169      0.276061      0.226492
      1.46883     -4.91815      9.84039         0.113700      0.090540     -0.111294
      1.81578     -1.11327      7.49732        -0.196953     -0.228892      0.601240
      1.86417     -0.43121      4.90400        -0.017312     -0.114019     -0.896145
      1.88458     -5.80665      7.37163         0.174443      0.145849     -0.031671
      2.01866     -1.26277     12.17390        -0.143810      0.046411     -0.054268
      2.13396     -0.92664      2.36373         0.229760     -0.136902     -0.965091
      3.39190      1.19636      3.44257         0.678202      0.458469     -0.356832
      3.69668      0.91510      6.66566         0.275886      0.247151      0.125340
      4.52391      3.41849      6.99921         0.011236      0.078388      0.031590
     -4.68679     -1.74685      8.19835         0.394133      0.299822     -0.044719
     -1.93172     -0.21899      8.24223        -0.300843     -0.284265      0.098788
     -1.92472     -0.27409     11.38828         0.060889     -0.220173     -0.251483
     -0.74455      5.08303      6.42126         0.045573      0.507147     -0.161933
     -0.63884      2.01252      6.51893         0.587333     -0.317215     -0.390644
     -0.59933      2.04470      3.38672         0.401854     -0.117511     -0.057566
      0.65548     -1.91973      8.24279         0.557732      0.235183     -0.070558
      0.70662     -1.90958     11.45012         0.082820      0.002570      0.064200
      0.88540     -4.96879      8.33274        -0.472643     -0.467649      0.313237
      2.05982      0.32184      3.37030        -0.403246     -1.041618      2.697402
      4.92677      1.90799      6.49569        -0.238190     -0.251895      0.064725
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75241063 eV

  ML energy  without entropy=     -316.75241063  ML energy(sigma->0) =     -316.75241063

      MLFF:  cpu time      0.0208: real time      0.0224
     LOOP+:  cpu time      0.0208: real time      0.0224
 Finite differences progress:
  Degree of freedom:  44/126
  Displacement:        2/  2
  Total:              88/252
  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

 
 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
 


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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.38766   -22.70650   -12.89384    -5.45063    -1.63086     0.16748
  in kB     -22.67658   -45.21610   -25.67586   -10.85400    -3.24758     0.33352
  external pressure =      -31.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.19 kB
  Total+kin.   -22.677     -45.216     -25.676     -10.854      -3.248       0.334
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.148023     -0.866781     -1.516817
     -3.22917      2.43406      9.31778        -1.878821     -5.818580     -0.824240
      1.30435     -2.44263      4.67861        -0.170339     -0.167259     -0.039402
      0.37187     -2.35379      5.20558        -0.245162      0.391824      0.448960
      1.29827     -2.43113      3.60230         0.154857      0.205987     -0.285703
      2.15768     -2.84909      5.19020         0.392943      0.128813      0.357917
     -5.12978     -1.65336      9.76418         0.021688     -0.032380      0.039334
     -4.28329     -3.29170      7.86731        -0.076133     -0.032763     -0.009612
     -3.41999     -0.78117      7.91444         0.241822     -1.032654     -0.547204
     -1.79607      0.15428      9.82600         1.188260     -0.682353      0.422093
     -1.74916      1.38561      2.46678        -0.037272      0.013085     -0.031777
     -1.70967      1.12952      7.37283         0.078542      0.085588      0.061708
     -1.03999      1.90162      4.93680        -0.203545      0.069803      0.107882
     -0.85112      3.56971      6.97328        -0.264190     -0.047085      0.314183
     -0.83506     -1.35652      7.86285        -0.343270      0.269452     -0.103387
     -0.61020     -1.07006     11.90730        -0.017061      0.016327      0.088710
     -3.58018      1.17288      9.17691         0.461316      7.799364      1.220941
      0.69625     -3.47497      7.74305         0.011731     -0.015021     -0.233957
      0.75016      5.64972      6.69801         0.015150     -0.009967      0.001325
      0.78321      1.23474      3.10182        -0.429206      0.362250     -0.381807
      0.87286     -1.81622      9.84740        -0.078825     -0.038103     -0.014569
      0.87921      1.55685      6.75592        -0.344865      0.275576      0.225407
      1.46883     -4.91815      9.84039         0.112227      0.092706     -0.115899
      1.81578     -1.11327      7.49732        -0.209504     -0.240377      0.596508
      1.86417     -0.43121      4.90400        -0.017732     -0.114641     -0.896177
      1.88458     -5.80665      7.37163         0.170932      0.152790     -0.025398
      2.01866     -1.26277     12.17390        -0.143463      0.045992     -0.052917
      2.13396     -0.92664      2.36373         0.228960     -0.136091     -0.964076
      3.39190      1.19636      3.44257         0.679663      0.462209     -0.357130
      3.69668      0.91510      6.66566         0.275663      0.246492      0.124781
      4.52391      3.41849      6.99921         0.011271      0.076189      0.032015
     -4.68679     -1.74685      8.19835         0.396704      0.305923     -0.045791
     -1.93172     -0.21899      8.24223        -0.436698     -0.110880      0.179880
     -1.92472     -0.27409     11.38828         0.063443     -0.215667     -0.272111
     -0.74455      5.08303      6.42126         0.048425      0.506559     -0.162304
     -0.63884      2.01252      6.51893         0.577598     -0.323201     -0.381593
     -0.59933      2.04470      3.38672         0.400316     -0.117373     -0.055557
      0.65548     -1.91973      8.24279         0.542772      0.270189     -0.045159
      0.70662     -1.90958     11.45012         0.082462      0.004526      0.058925
      0.88540     -4.96879      8.33274        -0.469805     -0.486029      0.317623
      2.05982      0.32184      3.37030        -0.404144     -1.043921      2.697077
      4.92677      1.90799      6.49569        -0.238688     -0.250518      0.067318
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75583142 eV

  ML energy  without entropy=     -316.75583142  ML energy(sigma->0) =     -316.75583142

      MLFF:  cpu time      0.0208: real time      0.0222
     LOOP+:  cpu time      0.0208: real time      0.0222
 Finite differences progress:
  Degree of freedom:  45/126
  Displacement:        1/  2
  Total:              89/252
  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

 
 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
 


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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.60141   -22.79438   -13.03074    -5.30179    -1.70547     0.13999
  in kB     -23.10223   -45.39111   -25.94848   -10.55760    -3.39616     0.27877
  external pressure =      -31.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.48 kB
  Total+kin.   -23.102     -45.391     -25.948     -10.558      -3.396       0.279
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.152856     -0.869864     -1.516656
     -3.22917      2.43406      9.31778        -1.879584     -5.816079     -0.825447
      1.30435     -2.44263      4.67861        -0.172084     -0.167501     -0.039911
      0.37187     -2.35379      5.20558        -0.244284      0.393438      0.450552
      1.29827     -2.43113      3.60230         0.154730      0.205920     -0.284464
      2.15768     -2.84909      5.19020         0.391855      0.129552      0.358320
     -5.12978     -1.65336      9.76418         0.021689     -0.031883      0.039300
     -4.28329     -3.29170      7.86731        -0.077171     -0.031390     -0.009813
     -3.41999     -0.78117      7.91444         0.235506     -1.032121     -0.537012
     -1.79607      0.15428      9.82600         1.212029     -0.709672      0.389480
     -1.74916      1.38561      2.46678        -0.038302      0.014465     -0.033138
     -1.70967      1.12952      7.37283         0.071735      0.106489      0.068921
     -1.03999      1.90162      4.93680        -0.203438      0.071632      0.105882
     -0.85112      3.56971      6.97328        -0.263127     -0.044014      0.313329
     -0.83506     -1.35652      7.84285        -0.323923      0.315610      0.068417
     -0.61020     -1.07006     11.90730        -0.015550      0.015473      0.084986
     -3.58018      1.17288      9.17691         0.460085      7.798221      1.223547
      0.69625     -3.47497      7.74305         0.015845     -0.024007     -0.223859
      0.75016      5.64972      6.69801         0.019082     -0.007600     -0.000436
      0.78321      1.23474      3.10182        -0.429185      0.362054     -0.382265
      0.87286     -1.81622      9.84740        -0.111637     -0.025867     -0.048436
      0.87921      1.55685      6.75592        -0.342668      0.278508      0.225022
      1.46883     -4.91815      9.84039         0.112494      0.093828     -0.115309
      1.81578     -1.11327      7.49732        -0.189690     -0.238643      0.609340
      1.86417     -0.43121      4.90400        -0.015854     -0.114182     -0.897479
      1.88458     -5.80665      7.37163         0.172761      0.150213     -0.030506
      2.01866     -1.26277     12.17390        -0.147835      0.045156     -0.059228
      2.13396     -0.92664      2.36373         0.230632     -0.135898     -0.965569
      3.39190      1.19636      3.44257         0.681144      0.462292     -0.357560
      3.69668      0.91510      6.66566         0.277411      0.248946      0.124024
      4.52391      3.41849      6.99921         0.011341      0.082222      0.028406
     -4.68679     -1.74685      8.19835         0.399722      0.303815     -0.043709
     -1.93172     -0.21899      8.24223        -0.363820     -0.184947      0.086704
     -1.92472     -0.27409     11.38828         0.058622     -0.219760     -0.252560
     -0.74455      5.08303      6.42126         0.044099      0.503447     -0.161252
     -0.63884      2.01252      6.51893         0.575968     -0.329723     -0.379252
     -0.59933      2.04470      3.38672         0.400677     -0.118607     -0.052928
      0.65548     -1.91973      8.24279         0.459134      0.303113     -0.127935
      0.70662     -1.90958     11.45012         0.080962      0.002207      0.082460
      0.88540     -4.96879      8.33274        -0.472227     -0.483935      0.318640
      2.05982      0.32184      3.37030        -0.405849     -1.044120      2.699100
      4.92677      1.90799      6.49569        -0.238440     -0.256792      0.068293
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75618747 eV

  ML energy  without entropy=     -316.75618747  ML energy(sigma->0) =     -316.75618747

      MLFF:  cpu time      0.0210: real time      0.0221
     LOOP+:  cpu time      0.0210: real time      0.0221
 Finite differences progress:
  Degree of freedom:  45/126
  Displacement:        2/  2
  Total:              90/252
  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

 
 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
 


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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.48928   -22.74159   -12.95739    -5.37915    -1.54477    -0.05296
  in kB     -22.87892   -45.28598   -25.80243   -10.71166    -3.07614    -0.10545
  external pressure =      -31.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.32 kB
  Total+kin.   -22.879     -45.286     -25.802     -10.712      -3.076      -0.105
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.150238     -0.869024     -1.516014
     -3.22917      2.43406      9.31778        -1.880011     -5.815754     -0.825429
      1.30435     -2.44263      4.67861        -0.171808     -0.167294     -0.039291
      0.37187     -2.35379      5.20558        -0.244591      0.392530      0.449747
      1.29827     -2.43113      3.60230         0.154638      0.205689     -0.284635
      2.15768     -2.84909      5.19020         0.392441      0.129184      0.357956
     -5.12978     -1.65336      9.76418         0.026381     -0.031551      0.049080
     -4.28329     -3.29170      7.86731        -0.073043     -0.036505     -0.007820
     -3.41999     -0.78117      7.91444         0.245997     -1.029831     -0.538608
     -1.79607      0.15428      9.82600         1.204168     -0.704785      0.429424
     -1.74916      1.38561      2.46678        -0.036032      0.011349     -0.032155
     -1.70967      1.12952      7.37283         0.075205      0.095933      0.067233
     -1.03999      1.90162      4.93680        -0.203160      0.070689      0.107854
     -0.85112      3.56971      6.97328        -0.261625     -0.041842      0.313952
     -0.83506     -1.35652      7.85285        -0.336516      0.293925     -0.018717
     -0.60020     -1.07006     11.90730        -0.453792      0.254572      0.081478
     -3.58018      1.17288      9.17691         0.459982      7.798208      1.221163
      0.69625     -3.47497      7.74305         0.014953     -0.025791     -0.232018
      0.75016      5.64972      6.69801         0.061210     -0.003039      0.008030
      0.78321      1.23474      3.10182        -0.428003      0.361479     -0.382025
      0.87286     -1.81622      9.84740        -0.089313     -0.040381     -0.059938
      0.87921      1.55685      6.75592        -0.344049      0.278046      0.225270
      1.46883     -4.91815      9.84039         0.113243      0.090094     -0.121599
      1.81578     -1.11327      7.49732        -0.198602     -0.238438      0.599748
      1.86417     -0.43121      4.90400        -0.016158     -0.114168     -0.897847
      1.88458     -5.80665      7.37163         0.186114      0.126295     -0.035705
      2.01866     -1.26277     12.17390        -0.104343      0.037252     -0.044807
      2.13396     -0.92664      2.36373         0.234648     -0.136763     -0.966015
      3.39190      1.19636      3.44257         0.683781      0.461620     -0.358844
      3.69668      0.91510      6.66566         0.275353      0.245137      0.123670
      4.52391      3.41849      6.99921         0.015595      0.055495      0.027937
     -4.68679     -1.74685      8.19835         0.381559      0.309285     -0.061160
     -1.93172     -0.21899      8.24223        -0.400772     -0.151443      0.122721
     -1.92472     -0.27409     11.38828         0.232088     -0.302719     -0.207807
     -0.74455      5.08303      6.42126         0.028957      0.496632     -0.167409
     -0.63884      2.01252      6.51893         0.576528     -0.328667     -0.381639
     -0.59933      2.04470      3.38672         0.398911     -0.115398     -0.055713
      0.65548     -1.91973      8.24279         0.504925      0.287407     -0.072010
      0.70662     -1.90958     11.45012         0.252602     -0.087435      0.020262
      0.88540     -4.96879      8.33274        -0.479001     -0.474766      0.329431
      2.05982      0.32184      3.37030        -0.407963     -1.042897      2.699806
      4.92677      1.90799      6.49569        -0.240259     -0.242333      0.072442
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75408833 eV

  ML energy  without entropy=     -316.75408833  ML energy(sigma->0) =     -316.75408833

      MLFF:  cpu time      0.0213: real time      0.0216
     LOOP+:  cpu time      0.0213: real time      0.0216
 Finite differences progress:
  Degree of freedom:  46/126
  Displacement:        1/  2
  Total:              91/252
  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

 
 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
 


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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.48466   -22.74864   -12.96198    -5.38625    -1.79146     0.36119
  in kB     -22.86972   -45.30001   -25.81157   -10.72578    -3.56740     0.71925
  external pressure =      -31.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.33 kB
  Total+kin.   -22.870     -45.300     -25.812     -10.726      -3.567       0.719
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.150647     -0.867677     -1.517396
     -3.22917      2.43406      9.31778        -1.878388     -5.818907     -0.824255
      1.30435     -2.44263      4.67861        -0.170613     -0.167467     -0.040021
      0.37187     -2.35379      5.20558        -0.244830      0.392716      0.449735
      1.29827     -2.43113      3.60230         0.154947      0.206210     -0.285541
      2.15768     -2.84909      5.19020         0.392359      0.129175      0.358280
     -5.12978     -1.65336      9.76418         0.016994     -0.032718      0.029585
     -4.28329     -3.29170      7.86731        -0.080250     -0.027688     -0.011597
     -3.41999     -0.78117      7.91444         0.231293     -1.034964     -0.545587
     -1.79607      0.15428      9.82600         1.196418     -0.687493      0.382070
     -1.74916      1.38561      2.46678        -0.039553      0.016205     -0.032762
     -1.70967      1.12952      7.37283         0.075073      0.096180      0.063333
     -1.03999      1.90162      4.93680        -0.203822      0.070735      0.105885
     -0.85112      3.56971      6.97328        -0.265694     -0.049251      0.313559
     -0.83506     -1.35652      7.85285        -0.330697      0.291115     -0.017206
     -0.62020     -1.07006     11.90730         0.421393     -0.222582      0.099587
     -3.58018      1.17288      9.17691         0.461372      7.799434      1.223300
      0.69625     -3.47497      7.74305         0.012664     -0.013320     -0.225802
      0.75016      5.64972      6.69801        -0.027697     -0.014612     -0.007240
      0.78321      1.23474      3.10182        -0.430390      0.362827     -0.382046
      0.87286     -1.81622      9.84740        -0.101589     -0.023518     -0.003333
      0.87921      1.55685      6.75592        -0.343473      0.276045      0.225142
      1.46883     -4.91815      9.84039         0.111487      0.096399     -0.109605
      1.81578     -1.11327      7.49732        -0.200548     -0.240587      0.606047
      1.86417     -0.43121      4.90400        -0.017442     -0.114652     -0.895823
      1.88458     -5.80665      7.37163         0.157621      0.176886     -0.020173
      2.01866     -1.26277     12.17390        -0.186313      0.053810     -0.067226
      2.13396     -0.92664      2.36373         0.224946     -0.135220     -0.963620
      3.39190      1.19636      3.44257         0.677036      0.462867     -0.355848
      3.69668      0.91510      6.66566         0.277732      0.250310      0.125137
      4.52391      3.41849      6.99921         0.006921      0.102909      0.032477
     -4.68679     -1.74685      8.19835         0.414868      0.300514     -0.028376
     -1.93172     -0.21899      8.24223        -0.399840     -0.144206      0.144623
     -1.92472     -0.27409     11.38828        -0.118292     -0.126305     -0.320848
     -0.74455      5.08303      6.42126         0.063649      0.513404     -0.156182
     -0.63884      2.01252      6.51893         0.576991     -0.324253     -0.379149
     -0.59933      2.04470      3.38672         0.402081     -0.120539     -0.052772
      0.65548     -1.91973      8.24279         0.497178      0.285892     -0.100398
      0.70662     -1.90958     11.45012        -0.081047      0.087573      0.117781
      0.88540     -4.96879      8.33274        -0.463038     -0.495111      0.306804
      2.05982      0.32184      3.37030        -0.401987     -1.045156      2.696331
      4.92677      1.90799      6.49569        -0.236873     -0.264979      0.063131
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75441374 eV

  ML energy  without entropy=     -316.75441374  ML energy(sigma->0) =     -316.75441374

      MLFF:  cpu time      0.0207: real time      0.0215
     LOOP+:  cpu time      0.0207: real time      0.0215
 Finite differences progress:
  Degree of freedom:  46/126
  Displacement:        2/  2
  Total:              92/252
  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

 
 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
 


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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.50013   -22.76086   -12.95050    -5.37587    -1.74281     0.27854
  in kB     -22.90053   -45.32434   -25.78871   -10.70512    -3.47050     0.55466
  external pressure =      -31.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.34 kB
  Total+kin.   -22.901     -45.324     -25.789     -10.705      -3.471       0.555
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.151482     -0.869640     -1.517033
     -3.22917      2.43406      9.31778        -1.878397     -5.818714     -0.824076
      1.30435     -2.44263      4.67861        -0.171110     -0.167711     -0.039520
      0.37187     -2.35379      5.20558        -0.244805      0.392516      0.449715
      1.29827     -2.43113      3.60230         0.154752      0.205875     -0.285170
      2.15768     -2.84909      5.19020         0.392446      0.129090      0.358201
     -5.12978     -1.65336      9.76418         0.020855     -0.032479      0.037967
     -4.28329     -3.29170      7.86731        -0.077719     -0.031703     -0.010030
     -3.41999     -0.78117      7.91444         0.236248     -1.033797     -0.543632
     -1.79607      0.15428      9.82600         1.190358     -0.695098      0.384588
     -1.74916      1.38561      2.46678        -0.041282      0.017219     -0.033225
     -1.70967      1.12952      7.37283         0.075782      0.096848      0.063371
     -1.03999      1.90162      4.93680        -0.203510      0.071082      0.106518
     -0.85112      3.56971      6.97328        -0.263797     -0.045963      0.313756
     -0.83506     -1.35652      7.85285        -0.331972      0.291192     -0.017531
     -0.61020     -1.06006     11.90730         0.222065     -0.182139      0.093300
     -3.58018      1.17288      9.17691         0.460929      7.799166      1.223068
      0.69625     -3.47497      7.74305         0.011986     -0.013693     -0.226818
      0.75016      5.64972      6.69801         0.014582     -0.016070     -0.000276
      0.78321      1.23474      3.10182        -0.429830      0.362501     -0.381980
      0.87286     -1.81622      9.84740        -0.102536     -0.033960     -0.016729
      0.87921      1.55685      6.75592        -0.342914      0.277751      0.225294
      1.46883     -4.91815      9.84039         0.110680      0.096542     -0.107568
      1.81578     -1.11327      7.49732        -0.200094     -0.239306      0.604624
      1.86417     -0.43121      4.90400        -0.016879     -0.114346     -0.896352
      1.88458     -5.80665      7.37163         0.147563      0.175094     -0.018334
      2.01866     -1.26277     12.17390        -0.154889      0.040530     -0.058052
      2.13396     -0.92664      2.36373         0.229538     -0.136322     -0.964977
      3.39190      1.19636      3.44257         0.675952      0.462028     -0.355617
      3.69668      0.91510      6.66566         0.278326      0.251088      0.125092
      4.52391      3.41849      6.99921        -0.005998      0.110357      0.033958
     -4.68679     -1.74685      8.19835         0.403283      0.305143     -0.041576
     -1.93172     -0.21899      8.24223        -0.400636     -0.144603      0.141571
     -1.92472     -0.27409     11.38828        -0.029183     -0.134668     -0.297317
     -0.74455      5.08303      6.42126         0.048162      0.506262     -0.161394
     -0.63884      2.01252      6.51893         0.575614     -0.327374     -0.379835
     -0.59933      2.04470      3.38672         0.402616     -0.118841     -0.052963
      0.65548     -1.91973      8.24279         0.499363      0.285239     -0.094750
      0.70662     -1.90958     11.45012        -0.003490      0.088070      0.100409
      0.88540     -4.96879      8.33274        -0.461463     -0.494182      0.304894
      2.05982      0.32184      3.37030        -0.403278     -1.043345      2.697709
      4.92677      1.90799      6.49569        -0.235838     -0.269637      0.060722
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75560739 eV

  ML energy  without entropy=     -316.75560739  ML energy(sigma->0) =     -316.75560739

      MLFF:  cpu time      0.0207: real time      0.0221
     LOOP+:  cpu time      0.0207: real time      0.0221
 Finite differences progress:
  Degree of freedom:  47/126
  Displacement:        1/  2
  Total:              93/252
  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

 
 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
 


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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.47986   -22.74156   -12.97112    -5.37903    -1.59300     0.02873
  in kB     -22.86017   -45.28592   -25.82976   -10.71143    -3.17219     0.05722
  external pressure =      -31.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.33 kB
  Total+kin.   -22.860     -45.286     -25.830     -10.711      -3.172       0.057
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.149382     -0.867035     -1.516378
     -3.22917      2.43406      9.31778        -1.880006     -5.815935     -0.825614
      1.30435     -2.44263      4.67861        -0.171319     -0.167050     -0.039790
      0.37187     -2.35379      5.20558        -0.244614      0.392729      0.449765
      1.29827     -2.43113      3.60230         0.154834      0.206020     -0.285004
      2.15768     -2.84909      5.19020         0.392359      0.129266      0.358037
     -5.12978     -1.65336      9.76418         0.022527     -0.031783      0.040677
     -4.28329     -3.29170      7.86731        -0.075591     -0.032446     -0.009392
     -3.41999     -0.78117      7.91444         0.241007     -1.031010     -0.540582
     -1.79607      0.15428      9.82600         1.210053     -0.697269      0.426828
     -1.74916      1.38561      2.46678        -0.034285      0.010324     -0.031686
     -1.70967      1.12952      7.37283         0.074494      0.095270      0.067186
     -1.03999      1.90162      4.93680        -0.203468      0.070358      0.107225
     -0.85112      3.56971      6.97328        -0.263509     -0.045100      0.313747
     -0.83506     -1.35652      7.85285        -0.335229      0.293840     -0.018384
     -0.61020     -1.08006     11.90730        -0.254979      0.214290      0.082669
     -3.58018      1.17288      9.17691         0.460429      7.798459      1.221417
      0.69625     -3.47497      7.74305         0.015630     -0.025391     -0.230985
      0.75016      5.64972      6.69801         0.019811     -0.001492      0.001189
      0.78321      1.23474      3.10182        -0.428557      0.361801     -0.382092
      0.87286     -1.81622      9.84740        -0.088256     -0.029816     -0.046443
      0.87921      1.55685      6.75592        -0.344618      0.276333      0.225118
      1.46883     -4.91815      9.84039         0.114054      0.089970     -0.123639
      1.81578     -1.11327      7.49732        -0.199062     -0.239726      0.601170
      1.86417     -0.43121      4.90400        -0.016721     -0.114480     -0.897326
      1.88458     -5.80665      7.37163         0.195799      0.128258     -0.037439
      2.01866     -1.26277     12.17390        -0.136533      0.050708     -0.054137
      2.13396     -0.92664      2.36373         0.230075     -0.135669     -0.964673
      3.39190      1.19636      3.44257         0.684836      0.462447     -0.359081
      3.69668      0.91510      6.66566         0.274749      0.244340      0.123715
      4.52391      3.41849      6.99921         0.028918      0.047541      0.026477
     -4.68679     -1.74685      8.19835         0.393241      0.304621     -0.047895
     -1.93172     -0.21899      8.24223        -0.399957     -0.151039      0.125765
     -1.92472     -0.27409     11.38828         0.148030     -0.300232     -0.228613
     -0.74455      5.08303      6.42126         0.044315      0.503701     -0.162185
     -0.63884      2.01252      6.51893         0.577905     -0.325583     -0.380956
     -0.59933      2.04470      3.38672         0.398349     -0.117132     -0.055536
      0.65548     -1.91973      8.24279         0.502743      0.288066     -0.077689
      0.70662     -1.90958     11.45012         0.170489     -0.082192      0.039824
      0.88540     -4.96879      8.33274        -0.480576     -0.475704      0.331371
      2.05982      0.32184      3.37030        -0.406689     -1.044669      2.698458
      4.92677      1.90799      6.49569        -0.241296     -0.237588      0.074881
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75528824 eV

  ML energy  without entropy=     -316.75528824  ML energy(sigma->0) =     -316.75528824

      MLFF:  cpu time      0.0212: real time      0.0215
     LOOP+:  cpu time      0.0212: real time      0.0215
 Finite differences progress:
  Degree of freedom:  47/126
  Displacement:        2/  2
  Total:              94/252
  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

 
 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
 


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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.65459   -22.80003   -13.04832    -5.27141    -1.65458     0.15640
  in kB     -23.20811   -45.40236   -25.98349   -10.49711    -3.29481     0.31145
  external pressure =      -31.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.53 kB
  Total+kin.   -23.208     -45.402     -25.983     -10.497      -3.295       0.311
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.149702     -0.866888     -1.517898
     -3.22917      2.43406      9.31778        -1.879946     -5.815613     -0.824704
      1.30435     -2.44263      4.67861        -0.171071     -0.167348     -0.039882
      0.37187     -2.35379      5.20558        -0.244772      0.392662      0.449833
      1.29827     -2.43113      3.60230         0.154847      0.206019     -0.285155
      2.15768     -2.84909      5.19020         0.392334      0.129233      0.358228
     -5.12978     -1.65336      9.76418         0.022627     -0.032072      0.039615
     -4.28329     -3.29170      7.86731        -0.075819     -0.032263     -0.009464
     -3.41999     -0.78117      7.91444         0.241335     -1.031152     -0.540668
     -1.79607      0.15428      9.82600         1.214869     -0.707475      0.424049
     -1.74916      1.38561      2.46678        -0.037915      0.013839     -0.032139
     -1.70967      1.12952      7.37283         0.074752      0.094637      0.067588
     -1.03999      1.90162      4.93680        -0.203386      0.070570      0.107181
     -0.85112      3.56971      6.97328        -0.263760     -0.045593      0.313898
     -0.83506     -1.35652      7.85285        -0.332767      0.292451     -0.016096
     -0.61020     -1.07006     11.91730        -0.025203      0.021111     -0.017699
     -3.58018      1.17288      9.17691         0.460344      7.798252      1.221415
      0.69625     -3.47497      7.74305         0.013404     -0.015715     -0.226597
      0.75016      5.64972      6.69801         0.017667     -0.008968     -0.004146
      0.78321      1.23474      3.10182        -0.429167      0.362198     -0.381825
      0.87286     -1.81622      9.84740        -0.110337     -0.022398     -0.012162
      0.87921      1.55685      6.75592        -0.344346      0.276026      0.225527
      1.46883     -4.91815      9.84039         0.111991      0.094021     -0.115726
      1.81578     -1.11327      7.49732        -0.201066     -0.241011      0.606036
      1.86417     -0.43121      4.90400        -0.017035     -0.114543     -0.896260
      1.88458     -5.80665      7.37163         0.165497      0.159775     -0.031098
      2.01866     -1.26277     12.17390        -0.136459      0.044246     -0.060727
      2.13396     -0.92664      2.36373         0.230310     -0.136268     -0.964629
      3.39190      1.19636      3.44257         0.679816      0.462776     -0.357211
      3.69668      0.91510      6.66566         0.276172      0.247390      0.124650
      4.52391      3.41849      6.99921         0.012638      0.075569      0.025616
     -4.68679     -1.74685      8.19835         0.393484      0.304431     -0.046071
     -1.93172     -0.21899      8.24223        -0.402228     -0.149744      0.123462
     -1.92472     -0.27409     11.38828         0.121243     -0.253257     -0.209686
     -0.74455      5.08303      6.42126         0.044270      0.504063     -0.162721
     -0.63884      2.01252      6.51893         0.577661     -0.325265     -0.381664
     -0.59933      2.04470      3.38672         0.400399     -0.117670     -0.054375
      0.65548     -1.91973      8.24279         0.499749      0.285466     -0.099272
      0.70662     -1.90958     11.45012         0.031063      0.036240      0.119138
      0.88540     -4.96879      8.33274        -0.468591     -0.489899      0.316636
      2.05982      0.32184      3.37030        -0.404648     -1.043814      2.698001
      4.92677      1.90799      6.49569        -0.238255     -0.254018      0.067004
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75678582 eV

  ML energy  without entropy=     -316.75678582  ML energy(sigma->0) =     -316.75678582

      MLFF:  cpu time      0.0206: real time      0.0218
     LOOP+:  cpu time      0.0206: real time      0.0218
 Finite differences progress:
  Degree of freedom:  48/126
  Displacement:        1/  2
  Total:              95/252
  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

 
 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
 


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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.33318   -22.70035   -12.87681    -5.48201    -1.68150     0.15076
  in kB     -22.56808   -45.20386   -25.64195   -10.91649    -3.34842     0.30021
  external pressure =      -31.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.14 kB
  Total+kin.   -22.568     -45.204     -25.642     -10.916      -3.348       0.300
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.151194     -0.869836     -1.515504
     -3.22917      2.43406      9.31778        -1.878454     -5.819046     -0.824989
      1.30435     -2.44263      4.67861        -0.171356     -0.167407     -0.039428
      0.37187     -2.35379      5.20558        -0.244650      0.392584      0.449643
      1.29827     -2.43113      3.60230         0.154739      0.205877     -0.285021
      2.15768     -2.84909      5.19020         0.392471      0.129122      0.358005
     -5.12978     -1.65336      9.76418         0.020753     -0.032194      0.039020
     -4.28329     -3.29170      7.86731        -0.077513     -0.031887     -0.009967
     -3.41999     -0.78117      7.91444         0.235922     -1.033655     -0.543537
     -1.79607      0.15428      9.82600         1.185378     -0.684619      0.387297
     -1.74916      1.38561      2.46678        -0.037677      0.013729     -0.032781
     -1.70967      1.12952      7.37283         0.075527      0.097484      0.062975
     -1.03999      1.90162      4.93680        -0.203591      0.070868      0.106557
     -0.85112      3.56971      6.97328        -0.263548     -0.045476      0.313605
     -0.83506     -1.35652      7.85285        -0.334437      0.292577     -0.019821
     -0.61020     -1.07006     11.89730        -0.007110      0.010480      0.190073
     -3.58018      1.17288      9.17691         0.461043      7.799358      1.223068
      0.69625     -3.47497      7.74305         0.014215     -0.023397     -0.231212
      0.75016      5.64972      6.69801         0.016634     -0.008586      0.005046
      0.78321      1.23474      3.10182        -0.429222      0.362108     -0.382246
      0.87286     -1.81622      9.84740        -0.080194     -0.041614     -0.051233
      0.87921      1.55685      6.75592        -0.343179      0.278068      0.224881
      1.46883     -4.91815      9.84039         0.112731      0.092497     -0.115469
      1.81578     -1.11327      7.49732        -0.198076     -0.238011      0.599744
      1.86417     -0.43121      4.90400        -0.016559     -0.114275     -0.897423
      1.88458     -5.80665      7.37163         0.178267      0.143177     -0.024874
      2.01866     -1.26277     12.17390        -0.154910      0.046941     -0.051496
      2.13396     -0.92664      2.36373         0.229301     -0.135721     -0.965016
      3.39190      1.19636      3.44257         0.681007      0.461703     -0.357493
      3.69668      0.91510      6.66566         0.276918      0.248069      0.124153
      4.52391      3.41849      6.99921         0.009941      0.082898      0.034810
     -4.68679     -1.74685      8.19835         0.403069      0.305344     -0.043375
     -1.93172     -0.21899      8.24223        -0.398360     -0.145877      0.143879
     -1.92472     -0.27409     11.38828         0.000249     -0.181856     -0.314189
     -0.74455      5.08303      6.42126         0.048189      0.505901     -0.160854
     -0.63884      2.01252      6.51893         0.575837     -0.327707     -0.379122
     -0.59933      2.04470      3.38672         0.400604     -0.118308     -0.054103
      0.65548     -1.91973      8.24279         0.502354      0.287863     -0.073127
      0.70662     -1.90958     11.45012         0.132572     -0.029652      0.023120
      0.88540     -4.96879      8.33274        -0.473492     -0.479926      0.319663
      2.05982      0.32184      3.37030        -0.405340     -1.044213      2.698164
      4.92677      1.90799      6.49569        -0.238860     -0.253383      0.068575
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75505323 eV

  ML energy  without entropy=     -316.75505323  ML energy(sigma->0) =     -316.75505323

      MLFF:  cpu time      0.0209: real time      0.0222
     LOOP+:  cpu time      0.0209: real time      0.0222
 Finite differences progress:
  Degree of freedom:  48/126
  Displacement:        2/  2
  Total:              96/252
  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

 
 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
 


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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.42258   -22.66967   -12.91195    -5.30067    -1.67343     0.17806
  in kB     -22.74611   -45.14275   -25.71194   -10.55538    -3.33236     0.35459
  external pressure =      -31.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.20 kB
  Total+kin.   -22.746     -45.143     -25.712     -10.555      -3.332       0.355
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.151539     -0.867604     -1.516596
     -3.22917      2.43406      9.31778        -1.824074     -5.777986     -0.820884
      1.30435     -2.44263      4.67861        -0.175837     -0.170814     -0.039865
      0.37187     -2.35379      5.20558        -0.243459      0.393356      0.449026
      1.29827     -2.43113      3.60230         0.154616      0.206565     -0.285594
      2.15768     -2.84909      5.19020         0.394287      0.128712      0.359384
     -5.12978     -1.65336      9.76418         0.019468     -0.033012      0.040208
     -4.28329     -3.29170      7.86731        -0.076307     -0.032748     -0.009866
     -3.41999     -0.78117      7.91444         0.233901     -1.041774     -0.546716
     -1.79607      0.15428      9.82600         1.219385     -0.715824      0.417418
     -1.74916      1.38561      2.46678        -0.037655      0.013688     -0.032675
     -1.70967      1.12952      7.37283         0.089122      0.092487      0.053072
     -1.03999      1.90162      4.93680        -0.202937      0.071571      0.103708
     -0.85112      3.56971      6.97328        -0.262247     -0.042194      0.312325
     -0.83506     -1.35652      7.85285        -0.336373      0.293355     -0.017328
     -0.61020     -1.07006     11.90730        -0.017037      0.016177      0.086469
     -3.57018      1.17288      9.17691         0.386924      7.784073      1.214867
      0.69625     -3.47497      7.74305         0.013994     -0.019864     -0.227438
      0.75016      5.64972      6.69801         0.017059     -0.009627      0.001999
      0.78321      1.23474      3.10182        -0.429002      0.362036     -0.382293
      0.87286     -1.81622      9.84740        -0.095772     -0.031730     -0.031592
      0.87921      1.55685      6.75592        -0.341081      0.276745      0.224852
      1.46883     -4.91815      9.84039         0.112436      0.093202     -0.115630
      1.81578     -1.11327      7.49732        -0.199304     -0.239465      0.603023
      1.86417     -0.43121      4.90400        -0.015909     -0.113079     -0.897155
      1.88458     -5.80665      7.37163         0.172149      0.150612     -0.025297
      2.01866     -1.26277     12.17390        -0.146185      0.045994     -0.056056
      2.13396     -0.92664      2.36373         0.230034     -0.135052     -0.965361
      3.39190      1.19636      3.44257         0.680177      0.461961     -0.357315
      3.69668      0.91510      6.66566         0.276737      0.247693      0.124399
      4.52391      3.41849      6.99921         0.011279      0.079200      0.030305
     -4.68679     -1.74685      8.19835         0.400141      0.302773     -0.047447
     -1.93172     -0.21899      8.24223        -0.408937     -0.132137      0.141107
     -1.92472     -0.27409     11.38828         0.065826     -0.217659     -0.265318
     -0.74455      5.08303      6.42126         0.046072      0.502063     -0.160217
     -0.63884      2.01252      6.51893         0.572053     -0.331364     -0.377809
     -0.59933      2.04470      3.38672         0.399992     -0.117861     -0.052440
      0.65548     -1.91973      8.24279         0.501461      0.286243     -0.086201
      0.70662     -1.90958     11.45012         0.081159      0.003523      0.070219
      0.88540     -4.96879      8.33274        -0.470847     -0.484882      0.318102
      2.05982      0.32184      3.37030        -0.404985     -1.043706      2.698906
      4.92677      1.90799      6.49569        -0.238786     -0.253648      0.067704
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.76067692 eV

  ML energy  without entropy=     -316.76067692  ML energy(sigma->0) =     -316.76067692

      MLFF:  cpu time      0.0213: real time      0.0217
     LOOP+:  cpu time      0.0213: real time      0.0217
 Finite differences progress:
  Degree of freedom:  49/126
  Displacement:        1/  2
  Total:              97/252
  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

 
 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
 


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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.56896   -22.83060   -13.01176    -5.45071    -1.66274     0.12972
  in kB     -23.03759   -45.46323   -25.91069   -10.85416    -3.31106     0.25832
  external pressure =      -31.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.47 kB
  Total+kin.   -23.038     -45.463     -25.911     -10.854      -3.311       0.258
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.149357     -0.869087     -1.516816
     -3.22917      2.43406      9.31778        -1.933538     -5.854127     -0.828419
      1.30435     -2.44263      4.67861        -0.166645     -0.163908     -0.039444
      0.37187     -2.35379      5.20558        -0.245974      0.391807      0.450416
      1.29827     -2.43113      3.60230         0.154942      0.205271     -0.284572
      2.15768     -2.84909      5.19020         0.390498      0.129569      0.356845
     -5.12978     -1.65336      9.76418         0.023909     -0.031239      0.038425
     -4.28329     -3.29170      7.86731        -0.077010     -0.031413     -0.009568
     -3.41999     -0.78117      7.91444         0.243331     -1.022792     -0.537306
     -1.79607      0.15428      9.82600         1.180791     -0.676322      0.394081
     -1.74916      1.38561      2.46678        -0.037921      0.013863     -0.032243
     -1.70967      1.12952      7.37283         0.061224      0.099623      0.077435
     -1.03999      1.90162      4.93680        -0.204048      0.069867      0.110048
     -0.85112      3.56971      6.97328        -0.265100     -0.048878      0.315226
     -0.83506     -1.35652      7.85285        -0.330784      0.291621     -0.018559
     -0.61020     -1.07006     11.90730        -0.015647      0.015677      0.087167
     -3.59018      1.17288      9.17691         0.534466      7.810483      1.228873
      0.69625     -3.47497      7.74305         0.013624     -0.019231     -0.230429
      0.75016      5.64972      6.69801         0.017257     -0.007918     -0.001114
      0.78321      1.23474      3.10182        -0.429389      0.362266     -0.381781
      0.87286     -1.81622      9.84740        -0.095010     -0.032156     -0.031605
      0.87921      1.55685      6.75592        -0.346431      0.277335      0.225550
      1.46883     -4.91815      9.84039         0.112293      0.093321     -0.115559
      1.81578     -1.11327      7.49732        -0.199840     -0.239568      0.602753
      1.86417     -0.43121      4.90400        -0.017700     -0.115813     -0.896528
      1.88458     -5.80665      7.37163         0.171602      0.152333     -0.030658
      2.01866     -1.26277     12.17390        -0.145133      0.045146     -0.056096
      2.13396     -0.92664      2.36373         0.229542     -0.136969     -0.964255
      3.39190      1.19636      3.44257         0.680624      0.462512     -0.357367
      3.69668      0.91510      6.66566         0.276345      0.247750      0.124404
      4.52391      3.41849      6.99921         0.011322      0.079220      0.030125
     -4.68679     -1.74685      8.19835         0.396337      0.307038     -0.042048
     -1.93172     -0.21899      8.24223        -0.392012     -0.162964      0.126414
     -1.92472     -0.27409     11.38828         0.056207     -0.217788     -0.259305
     -0.74455      5.08303      6.42126         0.046430      0.507916     -0.163376
     -0.63884      2.01252      6.51893         0.581383     -0.321646     -0.382939
     -0.59933      2.04470      3.38672         0.401002     -0.118113     -0.056031
      0.65548     -1.91973      8.24279         0.500633      0.287087     -0.086183
      0.70662     -1.90958     11.45012         0.082321      0.003181      0.071129
      0.88540     -4.96879      8.33274        -0.471202     -0.484964      0.318151
      2.05982      0.32184      3.37030        -0.405002     -1.044316      2.697268
      4.92677      1.90799      6.49569        -0.238343     -0.253674      0.067889
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75146322 eV

  ML energy  without entropy=     -316.75146322  ML energy(sigma->0) =     -316.75146322

      MLFF:  cpu time      0.0202: real time      0.0224
     LOOP+:  cpu time      0.0202: real time      0.0224
 Finite differences progress:
  Degree of freedom:  49/126
  Displacement:        2/  2
  Total:              98/252
  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

 
 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
 


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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.41039   -22.33846   -12.86512    -5.37117    -1.63017     0.10805
  in kB     -22.72184   -44.48322   -25.61868   -10.69576    -3.24620     0.21516
  external pressure =      -30.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -30.94 kB
  Total+kin.   -22.722     -44.483     -25.619     -10.696      -3.246       0.215
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.150580     -0.868080     -1.516625
     -3.22917      2.43406      9.31778        -1.903075     -5.694833     -0.813937
      1.30435     -2.44263      4.67861        -0.171445     -0.165077     -0.038585
      0.37187     -2.35379      5.20558        -0.245532      0.401872      0.452563
      1.29827     -2.43113      3.60230         0.157283      0.217645     -0.287922
      2.15768     -2.84909      5.19020         0.399022      0.139527      0.361829
     -5.12978     -1.65336      9.76418         0.022242     -0.028647      0.037962
     -4.28329     -3.29170      7.86731        -0.076113     -0.029279     -0.009038
     -3.41999     -0.78117      7.91444         0.235287     -1.017302     -0.531633
     -1.79607      0.15428      9.82600         1.188469     -0.703259      0.400850
     -1.74916      1.38561      2.46678        -0.037667      0.013899     -0.032431
     -1.70967      1.12952      7.37283         0.086913      0.087292      0.048479
     -1.03999      1.90162      4.93680        -0.203984      0.071046      0.108037
     -0.85112      3.56971      6.97328        -0.260243     -0.043800      0.309172
     -0.83506     -1.35652      7.85285        -0.334765      0.291470     -0.017410
     -0.61020     -1.07006     11.90730        -0.016924      0.016265      0.086293
     -3.58018      1.18288      9.17691         0.442209      7.673924      1.222639
      0.69625     -3.47497      7.74305         0.013258     -0.019242     -0.224027
      0.75016      5.64972      6.69801         0.016681     -0.006370     -0.002497
      0.78321      1.23474      3.10182        -0.428347      0.362167     -0.382900
      0.87286     -1.81622      9.84740        -0.095583     -0.031653     -0.031540
      0.87921      1.55685      6.75592        -0.344937      0.277359      0.225524
      1.46883     -4.91815      9.84039         0.112265      0.093124     -0.115725
      1.81578     -1.11327      7.49732        -0.199583     -0.239192      0.603330
      1.86417     -0.43121      4.90400        -0.015342     -0.109449     -0.896697
      1.88458     -5.80665      7.37163         0.171897      0.148343     -0.026519
      2.01866     -1.26277     12.17390        -0.141626      0.047879     -0.053732
      2.13396     -0.92664      2.36373         0.231700     -0.134046     -0.967626
      3.39190      1.19636      3.44257         0.680357      0.461748     -0.358507
      3.69668      0.91510      6.66566         0.276599      0.247693      0.124370
      4.52391      3.41849      6.99921         0.011392      0.079210      0.030232
     -4.68679     -1.74685      8.19835         0.388775      0.293994     -0.046445
     -1.93172     -0.21899      8.24223        -0.367226     -0.174746      0.115541
     -1.92472     -0.27409     11.38828         0.066598     -0.223423     -0.249215
     -0.74455      5.08303      6.42126         0.045152      0.502510     -0.157401
     -0.63884      2.01252      6.51893         0.579619     -0.326565     -0.382664
     -0.59933      2.04470      3.38672         0.400413     -0.119732     -0.053942
      0.65548     -1.91973      8.24279         0.501741      0.286255     -0.086716
      0.70662     -1.90958     11.45012         0.080487      0.002302      0.069626
      0.88540     -4.96879      8.33274        -0.470590     -0.483720      0.319243
      2.05982      0.32184      3.37030        -0.406226     -1.043352      2.700322
      4.92677      1.90799      6.49569        -0.238569     -0.253761      0.067721
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.83382425 eV

  ML energy  without entropy=     -316.83382425  ML energy(sigma->0) =     -316.83382425

      MLFF:  cpu time      0.0206: real time      0.0216
     LOOP+:  cpu time      0.0206: real time      0.0216
 Finite differences progress:
  Degree of freedom:  50/126
  Displacement:        1/  2
  Total:              99/252
  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

 
 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
 


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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.57335   -23.13123   -13.05653    -5.37205    -1.70044     0.19941
  in kB     -23.04634   -46.06188   -25.99984   -10.69751    -3.38613     0.39708
  external pressure =      -31.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.70 kB
  Total+kin.   -23.046     -46.062     -26.000     -10.698      -3.386       0.397
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.150296     -0.868618     -1.516782
     -3.22917      2.43406      9.31778        -1.845830     -5.912155     -0.832407
      1.30435     -2.44263      4.67861        -0.171029     -0.170015     -0.040728
      0.37187     -2.35379      5.20558        -0.243952      0.383109      0.446889
      1.29827     -2.43113      3.60230         0.152236      0.194087     -0.282268
      2.15768     -2.84909      5.19020         0.385684      0.118677      0.354391
     -5.12978     -1.65336      9.76418         0.021145     -0.035683      0.040661
     -4.28329     -3.29170      7.86731        -0.077184     -0.034764     -0.010402
     -3.41999     -0.78117      7.91444         0.242056     -1.048568     -0.553450
     -1.79607      0.15428      9.82600         1.212519     -0.688690      0.410917
     -1.74916      1.38561      2.46678        -0.037904      0.013655     -0.032483
     -1.70967      1.12952      7.37283         0.063805      0.104967      0.081665
     -1.03999      1.90162      4.93680        -0.202999      0.070397      0.105718
     -0.85112      3.56971      6.97328        -0.267125     -0.047336      0.318398
     -0.83506     -1.35652      7.85285        -0.332368      0.293484     -0.018552
     -0.61020     -1.07006     11.90730        -0.015698      0.015558      0.087400
     -3.58018      1.16288      9.17691         0.468869      7.898400      1.220008
      0.69625     -3.47497      7.74305         0.014346     -0.019882     -0.233909
      0.75016      5.64972      6.69801         0.017589     -0.011164      0.003410
      0.78321      1.23474      3.10182        -0.430042      0.362145     -0.381175
      0.87286     -1.81622      9.84740        -0.095185     -0.032236     -0.031657
      0.87921      1.55685      6.75592        -0.342603      0.276732      0.224892
      1.46883     -4.91815      9.84039         0.112465      0.093401     -0.115473
      1.81578     -1.11327      7.49732        -0.199574     -0.239859      0.602426
      1.86417     -0.43121      4.90400        -0.018305     -0.119520     -0.896994
      1.88458     -5.80665      7.37163         0.171718      0.154706     -0.029649
      2.01866     -1.26277     12.17390        -0.149721      0.043188     -0.058469
      2.13396     -0.92664      2.36373         0.227835     -0.138026     -0.961926
      3.39190      1.19636      3.44257         0.680444      0.462743     -0.356182
      3.69668      0.91510      6.66566         0.276482      0.247749      0.124434
      4.52391      3.41849      6.99921         0.011216      0.079215      0.030197
     -4.68679     -1.74685      8.19835         0.407671      0.315699     -0.043007
     -1.93172     -0.21899      8.24223        -0.433001     -0.121330      0.151625
     -1.92472     -0.27409     11.38828         0.055420     -0.211959     -0.275510
     -0.74455      5.08303      6.42126         0.047331      0.507374     -0.166093
     -0.63884      2.01252      6.51893         0.573888     -0.326328     -0.378089
     -0.59933      2.04470      3.38672         0.400570     -0.116283     -0.054539
      0.65548     -1.91973      8.24279         0.500349      0.287074     -0.085668
      0.70662     -1.90958     11.45012         0.082942      0.004404      0.071707
      0.88540     -4.96879      8.33274        -0.471455     -0.486108      0.316974
      2.05982      0.32184      3.37030        -0.403742     -1.044678      2.695829
      4.92677      1.90799      6.49569        -0.238567     -0.253563      0.067874
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.67793231 eV

  ML energy  without entropy=     -316.67793231  ML energy(sigma->0) =     -316.67793231

      MLFF:  cpu time      0.0257: real time      0.0279
     LOOP+:  cpu time      0.0257: real time      0.0279
 Finite differences progress:
  Degree of freedom:  50/126
  Displacement:        2/  2
  Total:             100/252
  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

 
 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
 


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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.47392   -22.76462   -12.96073    -5.39738    -1.60972     0.16810
  in kB     -22.84834   -45.33184   -25.80908   -10.74795    -3.20548     0.33473
  external pressure =      -31.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.33 kB
  Total+kin.   -22.848     -45.332     -25.809     -10.748      -3.205       0.335
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.149527     -0.868822     -1.516818
     -3.22917      2.43406      9.31778        -1.885493     -5.820413     -0.772419
      1.30435     -2.44263      4.67861        -0.171119     -0.166438     -0.042926
      0.37187     -2.35379      5.20558        -0.245901      0.391727      0.450041
      1.29827     -2.43113      3.60230         0.154891      0.206996     -0.282860
      2.15768     -2.84909      5.19020         0.393019      0.128290      0.358649
     -5.12978     -1.65336      9.76418         0.023288     -0.031366      0.038098
     -4.28329     -3.29170      7.86731        -0.076323     -0.030984     -0.009605
     -3.41999     -0.78117      7.91444         0.238302     -1.013869     -0.536718
     -1.79607      0.15428      9.82600         1.207780     -0.702265      0.398888
     -1.74916      1.38561      2.46678        -0.037834      0.013866     -0.032091
     -1.70967      1.12952      7.37283         0.067230      0.095002      0.069101
     -1.03999      1.90162      4.93680        -0.204103      0.069936      0.109564
     -0.85112      3.56971      6.97328        -0.263596     -0.048353      0.313500
     -0.83506     -1.35652      7.85285        -0.334050      0.293029     -0.019262
     -0.61020     -1.07006     11.90730        -0.017395      0.016734      0.086020
     -3.58018      1.17288      9.18691         0.453789      7.800221      1.167129
      0.69625     -3.47497      7.74305         0.013898     -0.018661     -0.228571
      0.75016      5.64972      6.69801         0.017557     -0.008244     -0.000843
      0.78321      1.23474      3.10182        -0.429585      0.362427     -0.381903
      0.87286     -1.81622      9.84740        -0.095651     -0.031554     -0.031254
      0.87921      1.55685      6.75592        -0.346792      0.276774      0.225683
      1.46883     -4.91815      9.84039         0.112372      0.093200     -0.115478
      1.81578     -1.11327      7.49732        -0.199627     -0.239114      0.602779
      1.86417     -0.43121      4.90400        -0.016949     -0.113974     -0.895876
      1.88458     -5.80665      7.37163         0.172649      0.150199     -0.026847
      2.01866     -1.26277     12.17390        -0.144502      0.046158     -0.055684
      2.13396     -0.92664      2.36373         0.230070     -0.135791     -0.965281
      3.39190      1.19636      3.44257         0.680512      0.462335     -0.357382
      3.69668      0.91510      6.66566         0.276373      0.247695      0.124670
      4.52391      3.41849      6.99921         0.011274      0.079357      0.030206
     -4.68679     -1.74685      8.19835         0.393240      0.300772     -0.041839
     -1.93172     -0.21899      8.24223        -0.386476     -0.160466      0.135158
     -1.92472     -0.27409     11.38828         0.061380     -0.218117     -0.259810
     -0.74455      5.08303      6.42126         0.046025      0.507510     -0.161932
     -0.63884      2.01252      6.51893         0.581773     -0.321041     -0.383725
     -0.59933      2.04470      3.38672         0.401235     -0.118260     -0.055999
      0.65548     -1.91973      8.24279         0.500846      0.285616     -0.086174
      0.70662     -1.90958     11.45012         0.081219      0.002861      0.070374
      0.88540     -4.96879      8.33274        -0.471339     -0.484956      0.317380
      2.05982      0.32184      3.37030        -0.404054     -1.044305      2.697116
      4.92677      1.90799      6.49569        -0.238407     -0.253713      0.066945
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.76838610 eV

  ML energy  without entropy=     -316.76838610  ML energy(sigma->0) =     -316.76838610

      MLFF:  cpu time      0.0303: real time      0.0315
     LOOP+:  cpu time      0.0303: real time      0.0315
 Finite differences progress:
  Degree of freedom:  51/126
  Displacement:        1/  2
  Total:             101/252
  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

 
 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
 


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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.51587   -22.73815   -12.96432    -5.35482    -1.72659     0.13938
  in kB     -22.93188   -45.27913   -25.81621   -10.66321    -3.43821     0.27755
  external pressure =      -31.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.34 kB
  Total+kin.   -22.932     -45.279     -25.816     -10.663      -3.438       0.278
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.151359     -0.867874     -1.516595
     -3.22917      2.43406      9.31778        -1.872628     -5.814391     -0.877140
      1.30435     -2.44263      4.67861        -0.171290     -0.168311     -0.036416
      0.37187     -2.35379      5.20558        -0.243530      0.393451      0.449446
      1.29827     -2.43113      3.60230         0.154683      0.204817     -0.287326
      2.15768     -2.84909      5.19020         0.391737      0.129977      0.357579
     -5.12978     -1.65336      9.76418         0.020079     -0.032914      0.040541
     -4.28329     -3.29170      7.86731        -0.076985     -0.033152     -0.009835
     -3.41999     -0.78117      7.91444         0.238968     -1.050967     -0.547298
     -1.79607      0.15428      9.82600         1.192436     -0.689799      0.412408
     -1.74916      1.38561      2.46678        -0.037741      0.013686     -0.032823
     -1.70967      1.12952      7.37283         0.083075      0.097199      0.061484
     -1.03999      1.90162      4.93680        -0.202902      0.071488      0.104230
     -0.85112      3.56971      6.97328        -0.263730     -0.042723      0.314027
     -0.83506     -1.35652      7.85285        -0.333123      0.291947     -0.016656
     -0.61020     -1.07006     11.90730        -0.015258      0.015084      0.087673
     -3.58018      1.17288      9.16691         0.467776      7.797480      1.277126
      0.69625     -3.47497      7.74305         0.013709     -0.020422     -0.229284
      0.75016      5.64972      6.69801         0.016716     -0.009321      0.001737
      0.78321      1.23474      3.10182        -0.428814      0.361879     -0.382172
      0.87286     -1.81622      9.84740        -0.095138     -0.032322     -0.031942
      0.87921      1.55685      6.75592        -0.340719      0.277311      0.224717
      1.46883     -4.91815      9.84039         0.112353      0.093326     -0.115701
      1.81578     -1.11327      7.49732        -0.199522     -0.239913      0.602995
      1.86417     -0.43121      4.90400        -0.016668     -0.114908     -0.897797
      1.88458     -5.80665      7.37163         0.171073      0.152765     -0.029081
      2.01866     -1.26277     12.17390        -0.146802      0.044981     -0.056468
      2.13396     -0.92664      2.36373         0.229514     -0.136217     -0.964354
      3.39190      1.19636      3.44257         0.680293      0.462139     -0.357315
      3.69668      0.91510      6.66566         0.276704      0.247747      0.124141
      4.52391      3.41849      6.99921         0.011327      0.079066      0.030224
     -4.68679     -1.74685      8.19835         0.403226      0.309000     -0.047655
     -1.93172     -0.21899      8.24223        -0.414296     -0.134887      0.132220
     -1.92472     -0.27409     11.38828         0.060706     -0.217343     -0.264807
     -0.74455      5.08303      6.42126         0.046507      0.502495     -0.161645
     -0.63884      2.01252      6.51893         0.571696     -0.331933     -0.377017
     -0.59933      2.04470      3.38672         0.399758     -0.117719     -0.052471
      0.65548     -1.91973      8.24279         0.501259      0.287684     -0.086216
      0.70662     -1.90958     11.45012         0.082251      0.003846      0.070969
      0.88540     -4.96879      8.33274        -0.470705     -0.484918      0.318790
      2.05982      0.32184      3.37030        -0.405915     -1.043720      2.699067
      4.92677      1.90799      6.49569        -0.238721     -0.253609      0.068634
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.74394194 eV

  ML energy  without entropy=     -316.74394194  ML energy(sigma->0) =     -316.74394194

      MLFF:  cpu time      0.0345: real time      0.0350
     LOOP+:  cpu time      0.0345: real time      0.0350
 Finite differences progress:
  Degree of freedom:  51/126
  Displacement:        2/  2
  Total:             102/252
  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

 
 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
 


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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.49523   -22.71431   -12.94484    -5.37552    -1.69040     0.16458
  in kB     -22.89078   -45.23165   -25.77744   -10.70442    -3.36614     0.32774
  external pressure =      -31.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.30 kB
  Total+kin.   -22.891     -45.232     -25.777     -10.704      -3.366       0.328
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.150416     -0.872140     -1.512648
     -3.22917      2.43406      9.31778        -1.879163     -5.817069     -0.824406
      1.30435     -2.44263      4.67861        -0.170726     -0.168393     -0.040336
      0.37187     -2.35379      5.20558        -0.244667      0.392733      0.449791
      1.29827     -2.43113      3.60230         0.154634      0.206222     -0.284837
      2.15768     -2.84909      5.19020         0.391994      0.129312      0.359202
     -5.12978     -1.65336      9.76418         0.021948     -0.032023      0.039330
     -4.28329     -3.29170      7.86731        -0.075509     -0.032136     -0.009877
     -3.41999     -0.78117      7.91444         0.240999     -1.032571     -0.542330
     -1.79607      0.15428      9.82600         1.201274     -0.697861      0.401273
     -1.74916      1.38561      2.46678        -0.036525      0.013692     -0.030948
     -1.70967      1.12952      7.37283         0.075854      0.092913      0.066137
     -1.03999      1.90162      4.93680        -0.202960      0.070540      0.106723
     -0.85112      3.56971      6.97328        -0.263695     -0.045434      0.313877
     -0.83506     -1.35652      7.85285        -0.324887      0.271431     -0.020033
     -0.61020     -1.07006     11.90730        -0.015160      0.014083      0.086441
     -3.58018      1.17288      9.17691         0.460868      7.798276      1.222348
      0.70625     -3.47497      7.74305        -0.041728      0.016621     -0.239539
      0.75016      5.64972      6.69801         0.015613     -0.010543     -0.000154
      0.78321      1.23474      3.10182        -0.427233      0.362375     -0.382222
      0.87286     -1.81622      9.84740        -0.101331     -0.031709     -0.030607
      0.87921      1.55685      6.75592        -0.344673      0.278365      0.224491
      1.46883     -4.91815      9.84039         0.106799      0.087821     -0.105226
      1.81578     -1.11327      7.49732        -0.201960     -0.223303      0.600404
      1.86417     -0.43121      4.90400        -0.015631     -0.112325     -0.900170
      1.88458     -5.80665      7.37163         0.171367      0.135045     -0.032403
      2.01866     -1.26277     12.17390        -0.145008      0.045364     -0.055813
      2.13396     -0.92664      2.36373         0.230330     -0.133978     -0.964027
      3.39190      1.19636      3.44257         0.684829      0.479956     -0.360986
      3.69668      0.91510      6.66566         0.276281      0.248292      0.124400
      4.52391      3.41849      6.99921         0.010738      0.079797      0.030876
     -4.68679     -1.74685      8.19835         0.396265      0.304882     -0.044627
     -1.93172     -0.21899      8.24223        -0.407204     -0.141702      0.136719
     -1.92472     -0.27409     11.38828         0.060995     -0.212001     -0.256669
     -0.74455      5.08303      6.42126         0.047392      0.504264     -0.162519
     -0.63884      2.01252      6.51893         0.577429     -0.325865     -0.380702
     -0.59933      2.04470      3.38672         0.397880     -0.117911     -0.054355
      0.65548     -1.91973      8.24279         0.530932      0.282978     -0.087922
      0.70662     -1.90958     11.45012         0.081483      0.003974      0.070654
      0.88540     -4.96879      8.33274        -0.439283     -0.509515      0.328088
      2.05982      0.32184      3.37030        -0.411637     -1.047954      2.698799
      4.92677      1.90799      6.49569        -0.236510     -0.254504      0.063807
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75629893 eV

  ML energy  without entropy=     -316.75629893  ML energy(sigma->0) =     -316.75629893

      MLFF:  cpu time      0.0272: real time      0.0276
     LOOP+:  cpu time      0.0272: real time      0.0276
 Finite differences progress:
  Degree of freedom:  52/126
  Displacement:        1/  2
  Total:             103/252
  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

 
 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
 


--------------------------------------- Ionic step      105  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.49501   -22.78899   -12.97839    -5.37626    -1.64567     0.14240
  in kB     -22.89033   -45.38036   -25.84425   -10.70589    -3.27707     0.28357
  external pressure =      -31.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.37 kB
  Total+kin.   -22.890     -45.380     -25.844     -10.706      -3.277       0.284
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.150475     -0.864516     -1.520805
     -3.22917      2.43406      9.31778        -1.879235     -5.817620     -0.825286
      1.30435     -2.44263      4.67861        -0.171691     -0.166359     -0.038964
      0.37187     -2.35379      5.20558        -0.244770      0.392527      0.449698
      1.29827     -2.43113      3.60230         0.154948      0.205676     -0.285350
      2.15768     -2.84909      5.19020         0.392836      0.129056      0.357018
     -5.12978     -1.65336      9.76418         0.021420     -0.032244      0.039314
     -4.28329     -3.29170      7.86731        -0.077823     -0.032037     -0.009551
     -3.41999     -0.78117      7.91444         0.236291     -1.032227     -0.541881
     -1.79607      0.15428      9.82600         1.199185     -0.694420      0.410183
     -1.74916      1.38561      2.46678        -0.039059      0.013863     -0.033990
     -1.70967      1.12952      7.37283         0.074429      0.099195      0.064412
     -1.03999      1.90162      4.93680        -0.204017      0.070893      0.107019
     -0.85112      3.56971      6.97328        -0.263619     -0.045652      0.313636
     -0.83506     -1.35652      7.85285        -0.342378      0.313816     -0.015919
     -0.61020     -1.07006     11.90730        -0.017449      0.017726      0.087251
     -3.58018      1.17288      9.17691         0.460499      7.799363      1.222159
      0.68625     -3.47497      7.74305         0.069820     -0.055630     -0.217443
      0.75016      5.64972      6.69801         0.018638     -0.007019      0.001049
      0.78321      1.23474      3.10182        -0.431151      0.361917     -0.381844
      0.87286     -1.81622      9.84740        -0.089449     -0.032194     -0.032662
      0.87921      1.55685      6.75592        -0.342846      0.275709      0.225923
      1.46883     -4.91815      9.84039         0.117911      0.098705     -0.125960
      1.81578     -1.11327      7.49732        -0.197198     -0.255656      0.605355
      1.86417     -0.43121      4.90400        -0.017965     -0.116503     -0.893494
      1.88458     -5.80665      7.37163         0.172355      0.167846     -0.023518
      2.01866     -1.26277     12.17390        -0.146321      0.045791     -0.056351
      2.13396     -0.92664      2.36373         0.229264     -0.138007     -0.965595
      3.39190      1.19636      3.44257         0.675971      0.444378     -0.353687
      3.69668      0.91510      6.66566         0.276799      0.247146      0.124401
      4.52391      3.41849      6.99921         0.011868      0.078619      0.029530
     -4.68679     -1.74685      8.19835         0.400255      0.304905     -0.044868
     -1.93172     -0.21899      8.24223        -0.393420     -0.153898      0.130650
     -1.92472     -0.27409     11.38828         0.061031     -0.223460     -0.268092
     -0.74455      5.08303      6.42126         0.045137      0.505734     -0.161059
     -0.63884      2.01252      6.51893         0.576077     -0.327088     -0.380087
     -0.59933      2.04470      3.38672         0.403130     -0.118045     -0.054123
      0.65548     -1.91973      8.24279         0.471288      0.289159     -0.084803
      0.70662     -1.90958     11.45012         0.081958      0.002737      0.070769
      0.88540     -4.96879      8.33274        -0.503201     -0.459294      0.307757
      2.05982      0.32184      3.37030        -0.398393     -1.040075      2.697342
      4.92677      1.90799      6.49569        -0.240649     -0.252819      0.071866
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75602128 eV

  ML energy  without entropy=     -316.75602128  ML energy(sigma->0) =     -316.75602128

      MLFF:  cpu time      0.0213: real time      0.0216
     LOOP+:  cpu time      0.0213: real time      0.0216
 Finite differences progress:
  Degree of freedom:  52/126
  Displacement:        2/  2
  Total:             104/252
  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

 
 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
 


--------------------------------------- Ionic step      106  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.49353   -22.73053   -12.97935    -5.32500    -1.37096     0.13708
  in kB     -22.88740   -45.26395   -25.84616   -10.60383    -2.73003     0.27297
  external pressure =      -31.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.33 kB
  Total+kin.   -22.887     -45.264     -25.846     -10.604      -2.730       0.273
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.154961     -0.881685     -1.505132
     -3.22917      2.43406      9.31778        -1.879113     -5.818846     -0.826617
      1.30435     -2.44263      4.67861        -0.172651     -0.167139     -0.039498
      0.37187     -2.35379      5.20558        -0.243149      0.392745      0.450374
      1.29827     -2.43113      3.60230         0.155058      0.206068     -0.284935
      2.15768     -2.84909      5.19020         0.391945      0.129680      0.358863
     -5.12978     -1.65336      9.76418         0.021832     -0.031668      0.040493
     -4.28329     -3.29170      7.86731        -0.076467     -0.032811     -0.009632
     -3.41999     -0.78117      7.91444         0.234158     -1.031971     -0.541638
     -1.79607      0.15428      9.82600         1.197683     -0.692572      0.415232
     -1.74916      1.38561      2.46678        -0.038640      0.014238     -0.036187
     -1.70967      1.12952      7.37283         0.073417      0.100856      0.064211
     -1.03999      1.90162      4.93680        -0.203442      0.071019      0.105864
     -0.85112      3.56971      6.97328        -0.263805     -0.044135      0.313972
     -0.83506     -1.35652      7.85285        -0.358923      0.320857     -0.013436
     -0.61020     -1.07006     11.90730        -0.022540      0.021750      0.090681
     -3.58018      1.17288      9.17691         0.460371      7.799140      1.223139
      0.69625     -3.46497      7.74305         0.049187     -0.594596     -0.208449
      0.75016      5.64972      6.69801         0.019116     -0.003741      0.002519
      0.78321      1.23474      3.10182        -0.424685      0.361436     -0.382019
      0.87286     -1.81622      9.84740        -0.095367     -0.023315     -0.004180
      0.87921      1.55685      6.75592        -0.344913      0.281195      0.223431
      1.46883     -4.91815      9.84039         0.108307      0.100059     -0.143750
      1.81578     -1.11327      7.49732        -0.183480     -0.200473      0.595610
      1.86417     -0.43121      4.90400        -0.013298     -0.110010     -0.905236
      1.88458     -5.80665      7.37163         0.155838      0.187716     -0.016709
      2.01866     -1.26277     12.17390        -0.144305      0.046202     -0.052692
      2.13396     -0.92664      2.36373         0.231990     -0.131678     -0.963228
      3.39190      1.19636      3.44257         0.706003      0.492967     -0.365487
      3.69668      0.91510      6.66566         0.282301      0.251753      0.120025
      4.52391      3.41849      6.99921         0.011886      0.074498      0.030101
     -4.68679     -1.74685      8.19835         0.398988      0.305617     -0.046412
     -1.93172     -0.21899      8.24223        -0.387086     -0.159188      0.127805
     -1.92472     -0.27409     11.38828         0.065605     -0.235009     -0.277845
     -0.74455      5.08303      6.42126         0.045258      0.501487     -0.163791
     -0.63884      2.01252      6.51893         0.577430     -0.329276     -0.379023
     -0.59933      2.04470      3.38672         0.399592     -0.116802     -0.052528
      0.65548     -1.91973      8.24279         0.498029      0.508973     -0.026310
      0.70662     -1.90958     11.45012         0.084622      0.006238      0.055878
      0.88540     -4.96879      8.33274        -0.495103     -0.264935      0.244150
      2.05982      0.32184      3.37030        -0.422668     -1.052878      2.699121
      4.92677      1.90799      6.49569        -0.244019     -0.251766      0.083268
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75336921 eV

  ML energy  without entropy=     -316.75336921  ML energy(sigma->0) =     -316.75336921

      MLFF:  cpu time      0.0211: real time      0.0215
     LOOP+:  cpu time      0.0211: real time      0.0215
 Finite differences progress:
  Degree of freedom:  53/126
  Displacement:        1/  2
  Total:             105/252
  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

 
 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
 


--------------------------------------- Ionic step      107  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.49445   -22.73804   -12.93792    -5.43051    -1.96594     0.17085
  in kB     -22.88923   -45.27891   -25.76366   -10.81394    -3.91483     0.34021
  external pressure =      -31.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.31 kB
  Total+kin.   -22.889     -45.279     -25.764     -10.814      -3.915       0.340
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.145918     -0.855073     -1.528250
     -3.22917      2.43406      9.31778        -1.879276     -5.815860     -0.823067
      1.30435     -2.44263      4.67861        -0.169763     -0.167593     -0.039803
      0.37187     -2.35379      5.20558        -0.246292      0.392546      0.449040
      1.29827     -2.43113      3.60230         0.154532      0.205832     -0.285238
      2.15768     -2.84909      5.19020         0.392850      0.128706      0.357395
     -5.12978     -1.65336      9.76418         0.021533     -0.032601      0.038148
     -4.28329     -3.29170      7.86731        -0.076841     -0.031359     -0.009802
     -3.41999     -0.78117      7.91444         0.243125     -1.032833     -0.542580
     -1.79607      0.15428      9.82600         1.202751     -0.699695      0.396222
     -1.74916      1.38561      2.46678        -0.036945      0.013317     -0.028757
     -1.70967      1.12952      7.37283         0.076867      0.091253      0.066334
     -1.03999      1.90162      4.93680        -0.203540      0.070416      0.107877
     -0.85112      3.56971      6.97328        -0.263509     -0.046953      0.313538
     -0.83506     -1.35652      7.85285        -0.308521      0.264435     -0.022428
     -0.61020     -1.07006     11.90730        -0.010070      0.010053      0.083000
     -3.58018      1.17288      9.17691         0.461003      7.798499      1.221378
      0.69625     -3.48497      7.74305        -0.023104      0.554571     -0.260578
      0.75016      5.64972      6.69801         0.015123     -0.013863     -0.001653
      0.78321      1.23474      3.10182        -0.433715      0.362876     -0.382053
      0.87286     -1.81622      9.84740        -0.095413     -0.040645     -0.059013
      0.87921      1.55685      6.75592        -0.342610      0.272887      0.226969
      1.46883     -4.91815      9.84039         0.116378      0.086631     -0.087569
      1.81578     -1.11327      7.49732        -0.215370     -0.278023      0.610074
      1.86417     -0.43121      4.90400        -0.020304     -0.118838     -0.888416
      1.88458     -5.80665      7.37163         0.188110      0.114924     -0.039217
      2.01866     -1.26277     12.17390        -0.147012      0.044952     -0.059473
      2.13396     -0.92664      2.36373         0.227604     -0.140317     -0.966403
      3.39190      1.19636      3.44257         0.654618      0.431302     -0.349074
      3.69668      0.91510      6.66566         0.270753      0.243665      0.128822
      4.52391      3.41849      6.99921         0.010718      0.083915      0.030332
     -4.68679     -1.74685      8.19835         0.397523      0.304180     -0.043091
     -1.93172     -0.21899      8.24223        -0.413503     -0.136445      0.139589
     -1.92472     -0.27409     11.38828         0.056443     -0.200349     -0.246835
     -0.74455      5.08303      6.42126         0.047288      0.508546     -0.159767
     -0.63884      2.01252      6.51893         0.576086     -0.323696     -0.381755
     -0.59933      2.04470      3.38672         0.401414     -0.119166     -0.055955
      0.65548     -1.91973      8.24279         0.503558      0.078481     -0.141039
      0.70662     -1.90958     11.45012         0.078810      0.000481      0.085506
      0.88540     -4.96879      8.33274        -0.444944     -0.718457      0.398190
      2.05982      0.32184      3.37030        -0.387313     -1.035154      2.697057
      4.92677      1.90799      6.49569        -0.233125     -0.255544      0.052343
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75376323 eV

  ML energy  without entropy=     -316.75376323  ML energy(sigma->0) =     -316.75376323

      MLFF:  cpu time      0.0212: real time      0.0215
     LOOP+:  cpu time      0.0212: real time      0.0215
 Finite differences progress:
  Degree of freedom:  53/126
  Displacement:        2/  2
  Total:             106/252
  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

 
 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
 


--------------------------------------- Ionic step      108  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.49795   -22.52061   -12.85658    -5.39742    -1.68086     0.18114
  in kB     -22.89621   -44.84593   -25.60168   -10.74803    -3.34715     0.36070
  external pressure =      -31.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.11 kB
  Total+kin.   -22.896     -44.846     -25.602     -10.748      -3.347       0.361
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.147844     -0.865635     -1.517610
     -3.22917      2.43406      9.31778        -1.880131     -5.827457     -0.828520
      1.30435     -2.44263      4.67861        -0.169636     -0.164274     -0.037638
      0.37187     -2.35379      5.20558        -0.246166      0.394859      0.449719
      1.29827     -2.43113      3.60230         0.154691      0.205723     -0.285545
      2.15768     -2.84909      5.19020         0.394342      0.129776      0.356662
     -5.12978     -1.65336      9.76418         0.021833     -0.031978      0.039601
     -4.28329     -3.29170      7.86731        -0.075552     -0.032076     -0.009348
     -3.41999     -0.78117      7.91444         0.238891     -1.031770     -0.541663
     -1.79607      0.15428      9.82600         1.199653     -0.695433      0.405659
     -1.74916      1.38561      2.46678        -0.035793      0.013019     -0.028344
     -1.70967      1.12952      7.37283         0.074771      0.096597      0.065621
     -1.03999      1.90162      4.93680        -0.203535      0.070633      0.107228
     -0.85112      3.56971      6.97328        -0.264273     -0.045890      0.314398
     -0.83506     -1.35652      7.85285        -0.331829      0.290580     -0.023014
     -0.61020     -1.07006     11.90730        -0.019422      0.017993      0.089149
     -3.58018      1.17288      9.17691         0.462170      7.803718      1.222627
      0.69625     -3.47497      7.75305         0.002643      0.006883     -0.342823
      0.75016      5.64972      6.69801         0.016867     -0.007997      0.000585
      0.78321      1.23474      3.10182        -0.429551      0.362416     -0.382044
      0.87286     -1.81622      9.84740        -0.095224     -0.015980     -0.013288
      0.87921      1.55685      6.75592        -0.344420      0.276310      0.225608
      1.46883     -4.91815      9.84039         0.116238      0.076459     -0.094920
      1.81578     -1.11327      7.49732        -0.203568     -0.248580      0.597336
      1.86417     -0.43121      4.90400        -0.018141     -0.117378     -0.896118
      1.88458     -5.80665      7.37163         0.167460      0.161530     -0.032659
      2.01866     -1.26277     12.17390        -0.143444      0.046212     -0.052872
      2.13396     -0.92664      2.36373         0.229087     -0.137338     -0.964651
      3.39190      1.19636      3.44257         0.676989      0.457929     -0.362691
      3.69668      0.91510      6.66566         0.273366      0.245472      0.126317
      4.52391      3.41849      6.99921         0.010716      0.079310      0.032975
     -4.68679     -1.74685      8.19835         0.396310      0.304797     -0.046581
     -1.93172     -0.21899      8.24223        -0.399875     -0.148084      0.133262
     -1.92472     -0.27409     11.38828         0.063957     -0.221732     -0.263709
     -0.74455      5.08303      6.42126         0.046188      0.505003     -0.161827
     -0.63884      2.01252      6.51893         0.576600     -0.326281     -0.380480
     -0.59933      2.04470      3.38672         0.398706     -0.118307     -0.056284
      0.65548     -1.91973      8.24279         0.499121      0.346517     -0.037012
      0.70662     -1.90958     11.45012         0.083419      0.003559      0.058863
      0.88540     -4.96879      8.33274        -0.460451     -0.563813      0.380756
      2.05982      0.32184      3.37030        -0.401553     -1.042829      2.698122
      4.92677      1.90799      6.49569        -0.233608     -0.252460      0.055154
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75357945 eV

  ML energy  without entropy=     -316.75357945  ML energy(sigma->0) =     -316.75357945

      MLFF:  cpu time      0.0214: real time      0.0218
     LOOP+:  cpu time      0.0214: real time      0.0217
 Finite differences progress:
  Degree of freedom:  54/126
  Displacement:        1/  2
  Total:             107/252
  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

 
 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
 


--------------------------------------- Ionic step      109  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.49097   -22.97767   -13.06857    -5.35551    -1.65532     0.12629
  in kB     -22.88229   -45.75609   -26.02382   -10.66458    -3.29629     0.25148
  external pressure =      -31.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.55 kB
  Total+kin.   -22.882     -45.756     -26.024     -10.665      -3.296       0.251
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.153013     -0.870999     -1.515860
     -3.22917      2.43406      9.31778        -1.878250     -5.807017     -0.821114
      1.30435     -2.44263      4.67861        -0.172792     -0.170509     -0.041763
      0.37187     -2.35379      5.20558        -0.243281      0.390361      0.449816
      1.29827     -2.43113      3.60230         0.154906      0.206202     -0.284665
      2.15768     -2.84909      5.19020         0.390468      0.128561      0.359584
     -5.12978     -1.65336      9.76418         0.021542     -0.032285      0.039053
     -4.28329     -3.29170      7.86731        -0.077758     -0.032096     -0.010083
     -3.41999     -0.78117      7.91444         0.238410     -1.033037     -0.542545
     -1.79607      0.15428      9.82600         1.200794     -0.696845      0.405799
     -1.74916      1.38561      2.46678        -0.039784      0.014541     -0.036591
     -1.70967      1.12952      7.37283         0.075530      0.095490      0.064926
     -1.03999      1.90162      4.93680        -0.203436      0.070797      0.106521
     -0.85112      3.56971      6.97328        -0.263035     -0.045191      0.313112
     -0.83506     -1.35652      7.85285        -0.335299      0.294343     -0.012916
     -0.61020     -1.07006     11.90730        -0.013204      0.013825      0.084534
     -3.58018      1.17288      9.17691         0.459180      7.793829      1.221915
      0.69625     -3.47497      7.73305         0.024740     -0.045241     -0.113993
      0.75016      5.64972      6.69801         0.017388     -0.009550      0.000310
      0.78321      1.23474      3.10182        -0.428812      0.361893     -0.382024
      0.87286     -1.81622      9.84740        -0.095535     -0.047601     -0.049691
      0.87921      1.55685      6.75592        -0.343097      0.277758      0.224805
      1.46883     -4.91815      9.84039         0.108652      0.109781     -0.136047
      1.81578     -1.11327      7.49732        -0.195593     -0.230592      0.608492
      1.86417     -0.43121      4.90400        -0.015438     -0.111426     -0.897539
      1.88458     -5.80665      7.37163         0.176240      0.141588     -0.023152
      2.01866     -1.26277     12.17390        -0.147871      0.044939     -0.059284
      2.13396     -0.92664      2.36373         0.230515     -0.134629     -0.964980
      3.39190      1.19636      3.44257         0.683863      0.466621     -0.352025
      3.69668      0.91510      6.66566         0.279695      0.249957      0.122489
      4.52391      3.41849      6.99921         0.011889      0.079099      0.027452
     -4.68679     -1.74685      8.19835         0.400162      0.305003     -0.042924
     -1.93172     -0.21899      8.24223        -0.400796     -0.147487      0.134110
     -1.92472     -0.27409     11.38828         0.058104     -0.213763     -0.261063
     -0.74455      5.08303      6.42126         0.046334      0.504982     -0.161755
     -0.63884      2.01252      6.51893         0.576904     -0.326658     -0.380314
     -0.59933      2.04470      3.38672         0.402258     -0.117661     -0.052203
      0.65548     -1.91973      8.24279         0.502915      0.227273     -0.136165
      0.70662     -1.90958     11.45012         0.080039      0.003146      0.082518
      0.88540     -4.96879      8.33274        -0.481499     -0.407292      0.254750
      2.05982      0.32184      3.37030        -0.408520     -1.045261      2.698025
      4.92677      1.90799      6.49569        -0.243515     -0.254849      0.080484
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75815428 eV

  ML energy  without entropy=     -316.75815428  ML energy(sigma->0) =     -316.75815428

      MLFF:  cpu time      0.0199: real time      0.0234
     LOOP+:  cpu time      0.0199: real time      0.0234
 Finite differences progress:
  Degree of freedom:  54/126
  Displacement:        2/  2
  Total:             108/252
  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

 
 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
 


--------------------------------------- Ionic step      110  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.63803   -22.66020   -12.96940    -5.31518    -1.72158     0.04741
  in kB     -23.17515   -45.12390   -25.82634   -10.58427    -3.42823     0.09440
  external pressure =      -31.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.38 kB
  Total+kin.   -23.175     -45.124     -25.826     -10.584      -3.428       0.094
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.149897     -0.868579     -1.515377
     -3.22917      2.43406      9.31778        -1.878504     -5.818503     -0.823897
      1.30435     -2.44263      4.67861        -0.171506     -0.168181     -0.038735
      0.37187     -2.35379      5.20558        -0.245104      0.392905      0.450026
      1.29827     -2.43113      3.60230         0.154133      0.204663     -0.283873
      2.15768     -2.84909      5.19020         0.392744      0.129301      0.358257
     -5.12978     -1.65336      9.76418         0.034560     -0.026948      0.069448
     -4.28329     -3.29170      7.86731        -0.077409     -0.030065     -0.006845
     -3.41999     -0.78117      7.91444         0.235095     -1.034242     -0.541624
     -1.79607      0.15428      9.82600         1.207807     -0.682127      0.378658
     -1.74916      1.38561      2.46678        -0.036771      0.013539     -0.031819
     -1.70967      1.12952      7.37283         0.076695      0.101703      0.061612
     -1.03999      1.90162      4.93680        -0.203030      0.073670      0.109846
     -0.85112      3.56971      6.97328        -0.254819     -0.017235      0.313304
     -0.83506     -1.35652      7.85285        -0.333119      0.291809     -0.019913
     -0.61020     -1.07006     11.90730         0.028550      0.013276      0.087409
     -3.58018      1.17288      9.17691         0.460590      7.798330      1.222681
      0.69625     -3.47497      7.74305         0.012293     -0.017561     -0.229173
      0.76016      5.64972      6.69801        -0.462824     -0.238650     -0.012728
      0.78321      1.23474      3.10182        -0.425817      0.357343     -0.383488
      0.87286     -1.81622      9.84740        -0.092243     -0.033521     -0.036495
      0.87921      1.55685      6.75592        -0.346665      0.279387      0.224523
      1.46883     -4.91815      9.84039         0.111934      0.093772     -0.113218
      1.81578     -1.11327      7.49732        -0.199060     -0.239171      0.602033
      1.86417     -0.43121      4.90400        -0.016478     -0.114526     -0.902887
      1.88458     -5.80665      7.37163         0.170720      0.176364     -0.018856
      2.01866     -1.26277     12.17390        -0.137040      0.044383     -0.050624
      2.13396     -0.92664      2.36373         0.264545     -0.146300     -0.980094
      3.39190      1.19636      3.44257         0.675776      0.458052     -0.358988
      3.69668      0.91510      6.66566         0.276151      0.246985      0.124165
      4.52391      3.41849      6.99921         0.013713      0.073986      0.030820
     -4.68679     -1.74685      8.19835         0.402710      0.305624     -0.062816
     -1.93172     -0.21899      8.24223        -0.397479     -0.146166      0.147411
     -1.92472     -0.27409     11.38828         0.220747     -0.119694     -0.282725
     -0.74455      5.08303      6.42126         0.254478      0.571748     -0.131393
     -0.63884      2.01252      6.51893         0.580023     -0.343128     -0.383233
     -0.59933      2.04470      3.38672         0.398633     -0.118609     -0.055979
      0.65548     -1.91973      8.24279         0.499754      0.286964     -0.083134
      0.70662     -1.90958     11.45012         0.061801      0.016473      0.075226
      0.88540     -4.96879      8.33274        -0.459653     -0.490897      0.309988
      2.05982      0.32184      3.37030        -0.406840     -1.025238      2.715174
      4.92677      1.90799      6.49569        -0.239196     -0.250937      0.067332
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75420597 eV

  ML energy  without entropy=     -316.75420597  ML energy(sigma->0) =     -316.75420597

      MLFF:  cpu time      0.0198: real time      0.0246
     LOOP+:  cpu time      0.0198: real time      0.0246
 Finite differences progress:
  Degree of freedom:  55/126
  Displacement:        1/  2
  Total:             109/252
  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

 
 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
 


--------------------------------------- Ionic step      111  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.32922   -22.83096   -12.95252    -5.42341    -1.61434     0.26214
  in kB     -22.56020   -45.46394   -25.79273   -10.79980    -3.21469     0.52200
  external pressure =      -31.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.27 kB
  Total+kin.   -22.560     -45.464     -25.793     -10.800      -3.215       0.522
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.150983     -0.868121     -1.518018
     -3.22917      2.43406      9.31778        -1.879889     -5.816153     -0.825795
      1.30435     -2.44263      4.67861        -0.170924     -0.166603     -0.040574
      0.37187     -2.35379      5.20558        -0.244305      0.392347      0.449444
      1.29827     -2.43113      3.60230         0.155431      0.207251     -0.286269
      2.15768     -2.84909      5.19020         0.392057      0.129066      0.357963
     -5.12978     -1.65336      9.76418         0.008755     -0.037389      0.008904
     -4.28329     -3.29170      7.86731        -0.075897     -0.034107     -0.012567
     -3.41999     -0.78117      7.91444         0.242189     -1.030559     -0.542539
     -1.79607      0.15428      9.82600         1.192506     -0.710070      0.432678
     -1.74916      1.38561      2.46678        -0.038796      0.014008     -0.033096
     -1.70967      1.12952      7.37283         0.073591      0.090447      0.068950
     -1.03999      1.90162      4.93680        -0.203950      0.067768      0.103898
     -0.85112      3.56971      6.97328        -0.272472     -0.074140      0.314217
     -0.83506     -1.35652      7.85285        -0.334104      0.293235     -0.015982
     -0.61020     -1.07006     11.90730        -0.060357      0.018501      0.086378
     -3.58018      1.17288      9.17691         0.460788      7.799238      1.221841
      0.69625     -3.47497      7.74305         0.015318     -0.021554     -0.228652
      0.74016      5.64972      6.69801         0.502532      0.220065      0.017799
      0.78321      1.23474      3.10182        -0.432544      0.366947     -0.380592
      0.87286     -1.81622      9.84740        -0.098551     -0.030363     -0.026720
      0.87921      1.55685      6.75592        -0.340869      0.274735      0.225889
      1.46883     -4.91815      9.84039         0.112803      0.092732     -0.117997
      1.81578     -1.11327      7.49732        -0.200089     -0.239849      0.603745
      1.86417     -0.43121      4.90400        -0.017100     -0.114296     -0.890816
      1.88458     -5.80665      7.37163         0.172830      0.126617     -0.037040
      2.01866     -1.26277     12.17390        -0.154283      0.046764     -0.061496
      2.13396     -0.92664      2.36373         0.194514     -0.125573     -0.949347
      3.39190      1.19636      3.44257         0.685061      0.466363     -0.355744
      3.69668      0.91510      6.66566         0.276928      0.248457      0.124634
      4.52391      3.41849      6.99921         0.008888      0.084428      0.029614
     -4.68679     -1.74685      8.19835         0.393755      0.304162     -0.026678
     -1.93172     -0.21899      8.24223        -0.403127     -0.149469      0.119923
     -1.92472     -0.27409     11.38828        -0.091214     -0.308699     -0.243433
     -0.74455      5.08303      6.42126        -0.174747      0.432445     -0.194871
     -0.63884      2.01252      6.51893         0.573491     -0.309811     -0.377570
     -0.59933      2.04470      3.38672         0.402346     -0.117336     -0.052490
      0.65548     -1.91973      8.24279         0.502374      0.286348     -0.089228
      0.70662     -1.90958     11.45012         0.101581     -0.009709      0.066149
      0.88540     -4.96879      8.33274        -0.482419     -0.478904      0.326296
      2.05982      0.32184      3.37030        -0.403173     -1.062862      2.680924
      4.92677      1.90799      6.49569        -0.237945     -0.256356      0.068269
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75384534 eV

  ML energy  without entropy=     -316.75384534  ML energy(sigma->0) =     -316.75384534

      MLFF:  cpu time      0.0209: real time      0.0226
     LOOP+:  cpu time      0.0209: real time      0.0226
 Finite differences progress:
  Degree of freedom:  55/126
  Displacement:        2/  2
  Total:             110/252
  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

 
 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
 


--------------------------------------- Ionic step      112  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.48027   -22.66595   -12.95187    -5.31759    -1.69302     0.09778
  in kB     -22.86099   -45.13534   -25.79143   -10.58908    -3.37136     0.19471
  external pressure =      -31.26 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.26 kB
  Total+kin.   -22.861     -45.135     -25.791     -10.589      -3.371       0.195
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.148408     -0.870418     -1.517356
     -3.22917      2.43406      9.31778        -1.878935     -5.818749     -0.823667
      1.30435     -2.44263      4.67861        -0.171201     -0.167510     -0.039323
      0.37187     -2.35379      5.20558        -0.245097      0.392387      0.449657
      1.29827     -2.43113      3.60230         0.154462      0.205622     -0.285188
      2.15768     -2.84909      5.19020         0.392346      0.128819      0.358113
     -5.12978     -1.65336      9.76418         0.029309     -0.037247      0.050491
     -4.28329     -3.29170      7.86731        -0.076984     -0.031434     -0.008428
     -3.41999     -0.78117      7.91444         0.236878     -1.033961     -0.542361
     -1.79607      0.15428      9.82600         1.211910     -0.693215      0.385896
     -1.74916      1.38561      2.46678        -0.037699      0.014266     -0.031630
     -1.70967      1.12952      7.37283         0.077447      0.102120      0.061592
     -1.03999      1.90162      4.93680        -0.203268      0.073384      0.110831
     -0.85112      3.56971      6.97328        -0.243802     -0.018996      0.313285
     -0.83506     -1.35652      7.85285        -0.333114      0.291967     -0.019139
     -0.61020     -1.07006     11.90730        -0.010574      0.008587      0.086663
     -3.58018      1.17288      9.17691         0.459823      7.801189      1.222791
      0.69625     -3.47497      7.74305         0.012043     -0.014491     -0.228135
      0.75016      5.65972      6.69801        -0.213859     -0.192124      0.003436
      0.78321      1.23474      3.10182        -0.430485      0.362534     -0.381419
      0.87286     -1.81622      9.84740        -0.094725     -0.031975     -0.031750
      0.87921      1.55685      6.75592        -0.346704      0.281057      0.225172
      1.46883     -4.91815      9.84039         0.111835      0.094541     -0.110241
      1.81578     -1.11327      7.49732        -0.199531     -0.238341      0.602739
      1.86417     -0.43121      4.90400        -0.017236     -0.114852     -0.895835
      1.88458     -5.80665      7.37163         0.181968      0.178211     -0.016096
      2.01866     -1.26277     12.17390        -0.144369      0.045209     -0.054757
      2.13396     -0.92664      2.36373         0.231198     -0.145227     -0.966167
      3.39190      1.19636      3.44257         0.676601      0.462276     -0.355393
      3.69668      0.91510      6.66566         0.275833      0.248049      0.124927
      4.52391      3.41849      6.99921         0.011181      0.078499      0.030883
     -4.68679     -1.74685      8.19835         0.400099      0.306127     -0.051054
     -1.93172     -0.21899      8.24223        -0.398744     -0.146379      0.144087
     -1.92472     -0.27409     11.38828         0.158850     -0.116832     -0.275449
     -0.74455      5.08303      6.42126         0.113740      0.561919     -0.149115
     -0.63884      2.01252      6.51893         0.578666     -0.345070     -0.384213
     -0.59933      2.04470      3.38672         0.401672     -0.119542     -0.057151
      0.65548     -1.91973      8.24279         0.500667      0.284298     -0.086511
      0.70662     -1.90958     11.45012         0.078916      0.005944      0.070712
      0.88540     -4.96879      8.33274        -0.461118     -0.495748      0.306667
      2.05982      0.32184      3.37030        -0.401480     -1.040531      2.698029
      4.92677      1.90799      6.49569        -0.238112     -0.254363      0.064404
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75543634 eV

  ML energy  without entropy=     -316.75543634  ML energy(sigma->0) =     -316.75543634

      MLFF:  cpu time      0.0212: real time      0.0215
     LOOP+:  cpu time      0.0212: real time      0.0215
 Finite differences progress:
  Degree of freedom:  56/126
  Displacement:        1/  2
  Total:             111/252
  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

 
 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
 


--------------------------------------- Ionic step      113  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.50082   -22.83589   -12.97066    -5.43286    -1.64336     0.20890
  in kB     -22.90191   -45.47375   -25.82884   -10.81861    -3.27248     0.41599
  external pressure =      -31.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.40 kB
  Total+kin.   -22.902     -45.474     -25.829     -10.819      -3.272       0.416
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.152481     -0.866265     -1.516046
     -3.22917      2.43406      9.31778        -1.879449     -5.815838     -0.826042
      1.30435     -2.44263      4.67861        -0.171225     -0.167267     -0.039993
      0.37187     -2.35379      5.20558        -0.244323      0.392855      0.449822
      1.29827     -2.43113      3.60230         0.155123      0.206277     -0.284976
      2.15768     -2.84909      5.19020         0.392459      0.129535      0.358119
     -5.12978     -1.65336      9.76418         0.014091     -0.026921      0.028226
     -4.28329     -3.29170      7.86731        -0.076344     -0.032715     -0.010979
     -3.41999     -0.78117      7.91444         0.240394     -1.030847     -0.541810
     -1.79607      0.15428      9.82600         1.188606     -0.699099      0.425451
     -1.74916      1.38561      2.46678        -0.037874      0.013288     -0.033292
     -1.70967      1.12952      7.37283         0.072832      0.090002      0.068970
     -1.03999      1.90162      4.93680        -0.203714      0.068069      0.102910
     -0.85112      3.56971      6.97328        -0.283850     -0.072430      0.314315
     -0.83506     -1.35652      7.85285        -0.334095      0.293061     -0.016773
     -0.61020     -1.07006     11.90730        -0.022150      0.023164      0.087046
     -3.58018      1.17288      9.17691         0.461532      7.796393      1.221714
      0.69625     -3.47497      7.74305         0.015567     -0.024613     -0.229688
      0.75016      5.63972      6.69801         0.244724      0.172176     -0.001740
      0.78321      1.23474      3.10182        -0.427892      0.361744     -0.382667
      0.87286     -1.81622      9.84740        -0.096073     -0.031893     -0.031431
      0.87921      1.55685      6.75592        -0.340821      0.273033      0.225242
      1.46883     -4.91815      9.84039         0.112901      0.091980     -0.120950
      1.81578     -1.11327      7.49732        -0.199621     -0.240687      0.603045
      1.86417     -0.43121      4.90400        -0.016353     -0.113979     -0.897874
      1.88458     -5.80665      7.37163         0.162020      0.125167     -0.039619
      2.01866     -1.26277     12.17390        -0.146974      0.045951     -0.057375
      2.13396     -0.92664      2.36373         0.228524     -0.126762     -0.963532
      3.39190      1.19636      3.44257         0.684199      0.462156     -0.359317
      3.69668      0.91510      6.66566         0.277247      0.247402      0.123863
      4.52391      3.41849      6.99921         0.011417      0.079942      0.029545
     -4.68679     -1.74685      8.19835         0.396437      0.303663     -0.038526
     -1.93172     -0.21899      8.24223        -0.401843     -0.149251      0.123219
     -1.92472     -0.27409     11.38828        -0.032248     -0.316756     -0.249968
     -0.74455      5.08303      6.42126        -0.022518      0.448522     -0.174716
     -0.63884      2.01252      6.51893         0.574855     -0.307880     -0.376580
     -0.59933      2.04470      3.38672         0.399314     -0.116439     -0.051329
      0.65548     -1.91973      8.24279         0.501456      0.289018     -0.085871
      0.70662     -1.90958     11.45012         0.084597      0.000706      0.070603
      0.88540     -4.96879      8.33274        -0.480920     -0.474110      0.329592
      2.05982      0.32184      3.37030        -0.408495     -1.047385      2.698208
      4.92677      1.90799      6.49569        -0.239034     -0.252966      0.071203
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75561997 eV

  ML energy  without entropy=     -316.75561997  ML energy(sigma->0) =     -316.75561997

      MLFF:  cpu time      0.0210: real time      0.0213
     LOOP+:  cpu time      0.0210: real time      0.0213
 Finite differences progress:
  Degree of freedom:  56/126
  Displacement:        2/  2
  Total:             112/252
  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

 
 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
 


--------------------------------------- Ionic step      114  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.58862   -22.75859   -12.99860    -5.42475    -1.65199     0.14163
  in kB     -23.07674   -45.31983   -25.88449   -10.80246    -3.28965     0.28203
  external pressure =      -31.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.43 kB
  Total+kin.   -23.077     -45.320     -25.884     -10.802      -3.290       0.282
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.149869     -0.868487     -1.517546
     -3.22917      2.43406      9.31778        -1.879593     -5.816297     -0.824142
      1.30435     -2.44263      4.67861        -0.171359     -0.167236     -0.039075
      0.37187     -2.35379      5.20558        -0.244377      0.393104      0.449567
      1.29827     -2.43113      3.60230         0.155529      0.206941     -0.285560
      2.15768     -2.84909      5.19020         0.392659      0.129771      0.357805
     -5.12978     -1.65336      9.76418         0.038091     -0.026513      0.052617
     -4.28329     -3.29170      7.86731        -0.076997     -0.029456     -0.008250
     -3.41999     -0.78117      7.91444         0.238335     -1.032491     -0.539916
     -1.79607      0.15428      9.82600         1.185188     -0.707500      0.417569
     -1.74916      1.38561      2.46678        -0.037380      0.014474     -0.031800
     -1.70967      1.12952      7.37283         0.074318      0.094497      0.067673
     -1.03999      1.90162      4.93680        -0.203769      0.070979      0.106330
     -0.85112      3.56971      6.97328        -0.266825     -0.050963      0.308424
     -0.83506     -1.35652      7.85285        -0.335238      0.293447     -0.017077
     -0.61020     -1.07006     11.90730        -0.008693      0.015176      0.082248
     -3.58018      1.17288      9.17691         0.462234      7.795830      1.220974
      0.69625     -3.47497      7.74305         0.013205     -0.017465     -0.228769
      0.75016      5.64972      6.70801         0.001910     -0.006081     -0.063945
      0.78321      1.23474      3.10182        -0.430467      0.363412     -0.381760
      0.87286     -1.81622      9.84740        -0.095451     -0.031589     -0.032059
      0.87921      1.55685      6.75592        -0.344484      0.276843      0.225399
      1.46883     -4.91815      9.84039         0.112361      0.094041     -0.114091
      1.81578     -1.11327      7.49732        -0.200251     -0.239481      0.603395
      1.86417     -0.43121      4.90400        -0.017548     -0.114611     -0.895604
      1.88458     -5.80665      7.37163         0.176499      0.163340     -0.030220
      2.01866     -1.26277     12.17390        -0.143418      0.045608     -0.052835
      2.13396     -0.92664      2.36373         0.218428     -0.134655     -0.968160
      3.39190      1.19636      3.44257         0.678818      0.464434     -0.356413
      3.69668      0.91510      6.66566         0.276372      0.247993      0.124878
      4.52391      3.41849      6.99921         0.012036      0.079520      0.030597
     -4.68679     -1.74685      8.19835         0.400269      0.303810     -0.056679
     -1.93172     -0.21899      8.24223        -0.400081     -0.148620      0.124540
     -1.92472     -0.27409     11.38828         0.037100     -0.233271     -0.229899
     -0.74455      5.08303      6.42126         0.081644      0.519537     -0.123984
     -0.63884      2.01252      6.51893         0.577699     -0.324793     -0.380663
     -0.59933      2.04470      3.38672         0.401091     -0.120931     -0.054323
      0.65548     -1.91973      8.24279         0.503050      0.284724     -0.086422
      0.70662     -1.90958     11.45012         0.078416      0.003687      0.070155
      0.88540     -4.96879      8.33274        -0.469905     -0.490179      0.315590
      2.05982      0.32184      3.37030        -0.400771     -1.046271      2.695468
      4.92677      1.90799      6.49569        -0.238776     -0.254280      0.065964
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75612219 eV

  ML energy  without entropy=     -316.75612219  ML energy(sigma->0) =     -316.75612219

      MLFF:  cpu time      0.0211: real time      0.0215
     LOOP+:  cpu time      0.0212: real time      0.0215
 Finite differences progress:
  Degree of freedom:  57/126
  Displacement:        1/  2
  Total:             113/252
  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

 
 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
 


--------------------------------------- Ionic step      115  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.40184   -22.74269   -12.92563    -5.32869    -1.68383     0.16544
  in kB     -22.70482   -45.28818   -25.73917   -10.61118    -3.35306     0.32945
  external pressure =      -31.24 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.24 kB
  Total+kin.   -22.705     -45.288     -25.739     -10.611      -3.353       0.329
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.150996     -0.868220     -1.515866
     -3.22917      2.43406      9.31778        -1.878794     -5.818326     -0.825550
      1.30435     -2.44263      4.67861        -0.171071     -0.167543     -0.040227
      0.37187     -2.35379      5.20558        -0.245040      0.392142      0.449909
      1.29827     -2.43113      3.60230         0.154059      0.204952     -0.284609
      2.15768     -2.84909      5.19020         0.392145      0.128589      0.358418
     -5.12978     -1.65336      9.76418         0.005002     -0.037815      0.025950
     -4.28329     -3.29170      7.86731        -0.076327     -0.034713     -0.011176
     -3.41999     -0.78117      7.91444         0.238939     -1.032314     -0.544258
     -1.79607      0.15428      9.82600         1.215426     -0.684592      0.393849
     -1.74916      1.38561      2.46678        -0.038191      0.013078     -0.033116
     -1.70967      1.12952      7.37283         0.075977      0.097646      0.062877
     -1.03999      1.90162      4.93680        -0.203209      0.070471      0.107432
     -0.85112      3.56971      6.97328        -0.260481     -0.040082      0.319076
     -0.83506     -1.35652      7.85285        -0.331973      0.291593     -0.018838
     -0.61020     -1.07006     11.90730        -0.023960      0.016641      0.091440
     -3.58018      1.17288      9.17691         0.459122      7.801738      1.223555
      0.69625     -3.47497      7.74305         0.014408     -0.021637     -0.229044
      0.75016      5.64972      6.68801         0.032414     -0.011251      0.063989
      0.78321      1.23474      3.10182        -0.427916      0.360876     -0.382317
      0.87286     -1.81622      9.84740        -0.095345     -0.032287     -0.031125
      0.87921      1.55685      6.75592        -0.343062      0.277263      0.225010
      1.46883     -4.91815      9.84039         0.112377      0.092485     -0.117115
      1.81578     -1.11327      7.49732        -0.198901     -0.239542      0.602395
      1.86417     -0.43121      4.90400        -0.016055     -0.114202     -0.898101
      1.88458     -5.80665      7.37163         0.167240      0.139628     -0.025779
      2.01866     -1.26277     12.17390        -0.147926      0.045543     -0.059311
      2.13396     -0.92664      2.36373         0.241174     -0.137349     -0.961577
      3.39190      1.19636      3.44257         0.681967      0.460058     -0.358289
      3.69668      0.91510      6.66566         0.276705      0.247459      0.123921
      4.52391      3.41849      6.99921         0.010562      0.078917      0.029832
     -4.68679     -1.74685      8.19835         0.396254      0.305986     -0.032872
     -1.93172     -0.21899      8.24223        -0.400517     -0.147026      0.142756
     -1.92472     -0.27409     11.38828         0.084219     -0.202731     -0.294296
     -0.74455      5.08303      6.42126         0.011607      0.490704     -0.198940
     -0.63884      2.01252      6.51893         0.575831     -0.328259     -0.380148
     -0.59933      2.04470      3.38672         0.399887     -0.115042     -0.054178
      0.65548     -1.91973      8.24279         0.499082      0.288596     -0.085972
      0.70662     -1.90958     11.45012         0.085114      0.002973      0.071170
      0.88540     -4.96879      8.33274        -0.472211     -0.479661      0.320721
      2.05982      0.32184      3.37030        -0.409174     -1.041683      2.700773
      4.92677      1.90799      6.49569        -0.238364     -0.253063      0.069633
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75611609 eV

  ML energy  without entropy=     -316.75611609  ML energy(sigma->0) =     -316.75611609

      MLFF:  cpu time      0.0211: real time      0.0215
     LOOP+:  cpu time      0.0211: real time      0.0215
 Finite differences progress:
  Degree of freedom:  57/126
  Displacement:        2/  2
  Total:             114/252
  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

 
 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
 


--------------------------------------- Ionic step      116  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.49765   -22.69955   -12.96308    -5.43965    -1.75675     0.29757
  in kB     -22.89559   -45.20227   -25.81376   -10.83214    -3.49827     0.59257
  external pressure =      -31.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.30 kB
  Total+kin.   -22.896     -45.202     -25.814     -10.832      -3.498       0.593
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.150362     -0.870255     -1.522246
     -3.22917      2.43406      9.31778        -1.879379     -5.817770     -0.824340
      1.30435     -2.44263      4.67861        -0.169067     -0.160986     -0.039773
      0.37187     -2.35379      5.20558        -0.244635      0.391706      0.449886
      1.29827     -2.43113      3.60230         0.155066      0.206032     -0.285793
      2.15768     -2.84909      5.19020         0.392017      0.128546      0.358119
     -5.12978     -1.65336      9.76418         0.022866     -0.035247      0.033326
     -4.28329     -3.29170      7.86731        -0.071874     -0.058347     -0.010189
     -3.41999     -0.78117      7.91444         0.237387     -1.034905     -0.542526
     -1.79607      0.15428      9.82600         1.200716     -0.696114      0.404794
     -1.74916      1.38561      2.46678         0.003366      0.005795     -0.016412
     -1.70967      1.12952      7.37283         0.076078      0.097560      0.061486
     -1.03999      1.90162      4.93680        -0.191286      0.061278      0.078175
     -0.85112      3.56971      6.97328        -0.262741     -0.052574      0.310362
     -0.83506     -1.35652      7.85285        -0.333814      0.293449     -0.017972
     -0.61020     -1.07006     11.90730        -0.015110      0.015260      0.086878
     -3.58018      1.17288      9.17691         0.460871      7.799665      1.221869
      0.69625     -3.47497      7.74305         0.015763     -0.015021     -0.229281
      0.75016      5.64972      6.69801         0.020467     -0.010082     -0.000830
      0.79321      1.23474      3.10182        -0.910391      0.648181     -0.393432
      0.87286     -1.81622      9.84740        -0.095044     -0.031810     -0.030779
      0.87921      1.55685      6.75592        -0.347321      0.278275      0.224171
      1.46883     -4.91815      9.84039         0.117085      0.094139     -0.105796
      1.81578     -1.11327      7.49732        -0.199512     -0.239375      0.604502
      1.86417     -0.43121      4.90400        -0.015844     -0.130514     -0.880009
      1.88458     -5.80665      7.37163         0.176968      0.150872     -0.030037
      2.01866     -1.26277     12.17390        -0.144000      0.043344     -0.055559
      2.13396     -0.92664      2.36373         0.241239     -0.159531     -0.973952
      3.39190      1.19636      3.44257         0.726173      0.464387     -0.351496
      3.69668      0.91510      6.66566         0.283886      0.250080      0.127594
      4.52391      3.41849      6.99921         0.015042      0.074624      0.031561
     -4.68679     -1.74685      8.19835         0.396417      0.316619     -0.041358
     -1.93172     -0.21899      8.24223        -0.399801     -0.148738      0.135191
     -1.92472     -0.27409     11.38828         0.058167     -0.216261     -0.260392
     -0.74455      5.08303      6.42126         0.038225      0.515311     -0.151580
     -0.63884      2.01252      6.51893         0.582585     -0.325436     -0.364010
     -0.59933      2.04470      3.38672         0.570275     -0.200576     -0.085427
      0.65548     -1.91973      8.24279         0.500751      0.284084     -0.087226
      0.70662     -1.90958     11.45012         0.079945      0.005804      0.069281
      0.88540     -4.96879      8.33274        -0.489609     -0.496187      0.316392
      2.05982      0.32184      3.37030        -0.196800     -1.176275      2.734235
      4.92677      1.90799      6.49569        -0.254770     -0.249009      0.052592
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.74974014 eV

  ML energy  without entropy=     -316.74974014  ML energy(sigma->0) =     -316.74974014

      MLFF:  cpu time      0.0201: real time      0.0228
     LOOP+:  cpu time      0.0201: real time      0.0228
 Finite differences progress:
  Degree of freedom:  58/126
  Displacement:        1/  2
  Total:             115/252
  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

 
 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
 


--------------------------------------- Ionic step      117  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.47493   -22.78897   -12.95929    -5.32776    -1.57905     0.00979
  in kB     -22.85036   -45.38032   -25.80621   -10.60931    -3.14442     0.01949
  external pressure =      -31.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.35 kB
  Total+kin.   -22.850     -45.380     -25.806     -10.609      -3.144       0.019
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.150505     -0.866427     -1.511203
     -3.22917      2.43406      9.31778        -1.879021     -5.816891     -0.825340
      1.30435     -2.44263      4.67861        -0.173378     -0.173829     -0.039516
      0.37187     -2.35379      5.20558        -0.244768      0.393575      0.449582
      1.29827     -2.43113      3.60230         0.154500      0.205786     -0.284383
      2.15768     -2.84909      5.19020         0.392787      0.129847      0.358104
     -5.12978     -1.65336      9.76418         0.020498     -0.028994      0.045341
     -4.28329     -3.29170      7.86731        -0.081367     -0.005861     -0.009218
     -3.41999     -0.78117      7.91444         0.239876     -1.029909     -0.541691
     -1.79607      0.15428      9.82600         1.199739     -0.696160      0.406654
     -1.74916      1.38561      2.46678        -0.079619      0.021863     -0.048746
     -1.70967      1.12952      7.37283         0.074202      0.094566      0.069048
     -1.03999      1.90162      4.93680        -0.215680      0.080243      0.135712
     -0.85112      3.56971      6.97328        -0.264584     -0.038475      0.317162
     -0.83506     -1.35652      7.85285        -0.333393      0.291580     -0.017951
     -0.61020     -1.07006     11.90730        -0.017496      0.016533      0.086823
     -3.58018      1.17288      9.17691         0.460484      7.797970      1.222640
      0.69625     -3.47497      7.74305         0.011845     -0.024051     -0.228542
      0.75016      5.64972      6.69801         0.013740     -0.007489      0.001720
      0.77321      1.23474      3.10182         0.053082      0.077134     -0.375203
      0.87286     -1.81622      9.84740        -0.095744     -0.032064     -0.032423
      0.87921      1.55685      6.75592        -0.340185      0.275797      0.226245
      1.46883     -4.91815      9.84039         0.107636      0.092376     -0.125396
      1.81578     -1.11327      7.49732        -0.199638     -0.239635      0.601264
      1.86417     -0.43121      4.90400        -0.017854     -0.098126     -0.913997
      1.88458     -5.80665      7.37163         0.166741      0.152096     -0.025862
      2.01866     -1.26277     12.17390        -0.147298      0.047807     -0.056583
      2.13396     -0.92664      2.36373         0.218335     -0.112464     -0.955665
      3.39190      1.19636      3.44257         0.635337      0.459996     -0.363106
      3.69668      0.91510      6.66566         0.269199      0.245361      0.121208
      4.52391      3.41849      6.99921         0.007538      0.083798      0.028854
     -4.68679     -1.74685      8.19835         0.400084      0.293177     -0.048119
     -1.93172     -0.21899      8.24223        -0.400789     -0.146903      0.132172
     -1.92472     -0.27409     11.38828         0.063847     -0.219130     -0.264301
     -0.74455      5.08303      6.42126         0.054315      0.494692     -0.171985
     -0.63884      2.01252      6.51893         0.570916     -0.327497     -0.396777
     -0.59933      2.04470      3.38672         0.221295     -0.028439     -0.020767
      0.65548     -1.91973      8.24279         0.501365      0.289195     -0.085157
      0.70662     -1.90958     11.45012         0.083506      0.000890      0.072066
      0.88540     -4.96879      8.33274        -0.452492     -0.473704      0.319874
      2.05982      0.32184      3.37030        -0.604770     -0.919918      2.664446
      4.92677      1.90799      6.49569        -0.222284     -0.258317      0.083016
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75832043 eV

  ML energy  without entropy=     -316.75832043  ML energy(sigma->0) =     -316.75832043

      MLFF:  cpu time      0.0200: real time      0.0259
     LOOP+:  cpu time      0.0200: real time      0.0259
 Finite differences progress:
  Degree of freedom:  58/126
  Displacement:        2/  2
  Total:             116/252
  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

 
 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
 


--------------------------------------- Ionic step      118  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.51741   -22.78591   -12.98983    -5.32622    -1.61317     0.06030
  in kB     -22.93495   -45.37424   -25.86702   -10.60625    -3.21235     0.12008
  external pressure =      -31.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.39 kB
  Total+kin.   -22.935     -45.374     -25.867     -10.606      -3.212       0.120
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.150533     -0.865373     -1.512509
     -3.22917      2.43406      9.31778        -1.879051     -5.816548     -0.824804
      1.30435     -2.44263      4.67861        -0.174387     -0.173064     -0.040224
      0.37187     -2.35379      5.20558        -0.245543      0.392896      0.450832
      1.29827     -2.43113      3.60230         0.154882      0.204781     -0.284559
      2.15768     -2.84909      5.19020         0.393740      0.129126      0.358649
     -5.12978     -1.65336      9.76418         0.019825     -0.028645      0.047656
     -4.28329     -3.29170      7.86731        -0.096095      0.004789     -0.009115
     -3.41999     -0.78117      7.91444         0.240602     -1.028817     -0.541703
     -1.79607      0.15428      9.82600         1.200215     -0.695860      0.406282
     -1.74916      1.38561      2.46678        -0.048043      0.008811     -0.035858
     -1.70967      1.12952      7.37283         0.074863      0.096008      0.066986
     -1.03999      1.90162      4.93680        -0.212436      0.068576      0.120103
     -0.85112      3.56971      6.97328        -0.265574     -0.039037      0.315933
     -0.83506     -1.35652      7.85285        -0.332808      0.293103     -0.017863
     -0.61020     -1.07006     11.90730        -0.016981      0.016249      0.086896
     -3.58018      1.17288      9.17691         0.460565      7.798825      1.222525
      0.69625     -3.47497      7.74305         0.014026     -0.020277     -0.228644
      0.75016      5.64972      6.69801         0.012320     -0.008386      0.001716
      0.78321      1.24474      3.10182        -0.144543      0.124852     -0.370009
      0.87286     -1.81622      9.84740        -0.095515     -0.031622     -0.032027
      0.87921      1.55685      6.75592        -0.342010      0.275441      0.225708
      1.46883     -4.91815      9.84039         0.111239      0.092942     -0.117223
      1.81578     -1.11327      7.49732        -0.199126     -0.238893      0.600652
      1.86417     -0.43121      4.90400        -0.027562     -0.101960     -0.917576
      1.88458     -5.80665      7.37163         0.171157      0.151328     -0.027900
      2.01866     -1.26277     12.17390        -0.148990      0.048961     -0.057262
      2.13396     -0.92664      2.36373         0.208492     -0.113954     -0.953431
      3.39190      1.19636      3.44257         0.675590      0.454630     -0.357775
      3.69668      0.91510      6.66566         0.274050      0.246529      0.123097
      4.52391      3.41849      6.99921         0.010125      0.079438      0.029821
     -4.68679     -1.74685      8.19835         0.401091      0.287856     -0.050054
     -1.93172     -0.21899      8.24223        -0.401892     -0.149361      0.132662
     -1.92472     -0.27409     11.38828         0.062616     -0.217302     -0.262872
     -0.74455      5.08303      6.42126         0.056514      0.496391     -0.173738
     -0.63884      2.01252      6.51893         0.575043     -0.327828     -0.388990
     -0.59933      2.04470      3.38672         0.312793     -0.038923     -0.035065
      0.65548     -1.91973      8.24279         0.499994      0.285917     -0.085714
      0.70662     -1.90958     11.45012         0.084007      0.002531      0.071920
      0.88540     -4.96879      8.33274        -0.468365     -0.482924      0.318520
      2.05982      0.32184      3.37030        -0.530860     -0.927498      2.673929
      4.92677      1.90799      6.49569        -0.233435     -0.253710      0.071028
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75887327 eV

  ML energy  without entropy=     -316.75887327  ML energy(sigma->0) =     -316.75887327

      MLFF:  cpu time      0.0205: real time      0.0219
     LOOP+:  cpu time      0.0205: real time      0.0219
 Finite differences progress:
  Degree of freedom:  59/126
  Displacement:        1/  2
  Total:             117/252
  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

 
 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
 


--------------------------------------- Ionic step      119  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.46064   -22.71678   -12.93289    -5.42959    -1.72291     0.24735
  in kB     -22.82190   -45.23657   -25.75364   -10.81210    -3.43088     0.49255
  external pressure =      -31.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.27 kB
  Total+kin.   -22.822     -45.237     -25.754     -10.812      -3.431       0.493
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.150355     -0.871333     -1.520940
     -3.22917      2.43406      9.31778        -1.879349     -5.818115     -0.824884
      1.30435     -2.44263      4.67861        -0.168049     -0.161718     -0.039076
      0.37187     -2.35379      5.20558        -0.243852      0.392381      0.448639
      1.29827     -2.43113      3.60230         0.154697      0.207099     -0.285628
      2.15768     -2.84909      5.19020         0.391055      0.129275      0.357567
     -5.12978     -1.65336      9.76418         0.023540     -0.035611      0.030998
     -4.28329     -3.29170      7.86731        -0.057561     -0.068367     -0.010369
     -3.41999     -0.78117      7.91444         0.236666     -1.035985     -0.542513
     -1.79607      0.15428      9.82600         1.200241     -0.696405      0.405172
     -1.74916      1.38561      2.46678        -0.027383      0.018656     -0.028995
     -1.70967      1.12952      7.37283         0.075422      0.096128      0.063545
     -1.03999      1.90162      4.93680        -0.194526      0.072753      0.093561
     -0.85112      3.56971      6.97328        -0.261753     -0.052043      0.311568
     -0.83506     -1.35652      7.85285        -0.334389      0.291934     -0.018059
     -0.61020     -1.07006     11.90730        -0.015633      0.015548      0.086806
     -3.58018      1.17288      9.17691         0.460795      7.798803      1.221977
      0.69625     -3.47497      7.74305         0.013569     -0.018838     -0.229167
      0.75016      5.64972      6.69801         0.021924     -0.009177     -0.000819
      0.78321      1.22474      3.10182        -0.715470      0.600193     -0.395657
      0.87286     -1.81622      9.84740        -0.095274     -0.032263     -0.031179
      0.87921      1.55685      6.75592        -0.345523      0.278644      0.224698
      1.46883     -4.91815      9.84039         0.113472      0.093565     -0.113958
      1.81578     -1.11327      7.49732        -0.200024     -0.240125      0.605135
      1.86417     -0.43121      4.90400        -0.005909     -0.126745     -0.876064
      1.88458     -5.80665      7.37163         0.172527      0.151655     -0.027985
      2.01866     -1.26277     12.17390        -0.142316      0.042195     -0.054881
      2.13396     -0.92664      2.36373         0.251463     -0.158304     -0.976363
      3.39190      1.19636      3.44257         0.685025      0.469805     -0.356951
      3.69668      0.91510      6.66566         0.279053      0.248920      0.125704
      4.52391      3.41849      6.99921         0.012471      0.078950      0.030599
     -4.68679     -1.74685      8.19835         0.395412      0.321867     -0.039443
     -1.93172     -0.21899      8.24223        -0.398719     -0.146296      0.134705
     -1.92472     -0.27409     11.38828         0.059415     -0.218128     -0.261851
     -0.74455      5.08303      6.42126         0.036001      0.513639     -0.149837
     -0.63884      2.01252      6.51893         0.578485     -0.325110     -0.371732
     -0.59933      2.04470      3.38672         0.484727     -0.196437     -0.072750
      0.65548     -1.91973      8.24279         0.502122      0.287400     -0.086673
      0.70662     -1.90958     11.45012         0.079467      0.004200      0.069437
      0.88540     -4.96879      8.33274        -0.473606     -0.486880      0.317707
      2.05982      0.32184      3.37030        -0.274130     -1.162153      2.723411
      4.92677      1.90799      6.49569        -0.243727     -0.253578      0.064543
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75162777 eV

  ML energy  without entropy=     -316.75162777  ML energy(sigma->0) =     -316.75162777

      MLFF:  cpu time      0.0197: real time      0.0311
     LOOP+:  cpu time      0.0197: real time      0.0311
 Finite differences progress:
  Degree of freedom:  59/126
  Displacement:        2/  2
  Total:             118/252
  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

 
 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
 


--------------------------------------- Ionic step      120  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.38672   -22.71134   -12.91796    -5.45273    -1.68674     0.13120
  in kB     -22.67470   -45.22573   -25.72391   -10.85818    -3.35884     0.26127
  external pressure =      -31.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.21 kB
  Total+kin.   -22.675     -45.226     -25.724     -10.858      -3.359       0.261
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.152706     -0.869001     -1.520351
     -3.22917      2.43406      9.31778        -1.878985     -5.817631     -0.825242
      1.30435     -2.44263      4.67861        -0.168545     -0.162202     -0.037865
      0.37187     -2.35379      5.20558        -0.244623      0.392189      0.449031
      1.29827     -2.43113      3.60230         0.154249      0.205051     -0.284501
      2.15768     -2.84909      5.19020         0.391870      0.128883      0.357487
     -5.12978     -1.65336      9.76418         0.021491     -0.031583      0.039872
     -4.28329     -3.29170      7.86731        -0.075305     -0.035584     -0.014958
     -3.41999     -0.78117      7.91444         0.238238     -1.032766     -0.541700
     -1.79607      0.15428      9.82600         1.199982     -0.696230      0.406107
     -1.74916      1.38561      2.46678        -0.024980      0.011265     -0.034966
     -1.70967      1.12952      7.37283         0.073894      0.094628      0.068435
     -1.03999      1.90162      4.93680        -0.218731      0.078755      0.119919
     -0.85112      3.56971      6.97328        -0.264255     -0.040744      0.315793
     -0.83506     -1.35652      7.85285        -0.333942      0.291698     -0.017734
     -0.61020     -1.07006     11.90730        -0.016295      0.015953      0.087061
     -3.58018      1.17288      9.17691         0.460429      7.797954      1.222382
      0.69625     -3.47497      7.74305         0.013614     -0.019534     -0.228917
      0.75016      5.64972      6.69801         0.015657     -0.008160      0.000727
      0.78321      1.23474      3.11182        -0.438108      0.374846     -0.446580
      0.87286     -1.81622      9.84740        -0.095325     -0.032037     -0.031356
      0.87921      1.55685      6.75592        -0.343032      0.277368      0.227488
      1.46883     -4.91815      9.84039         0.113293      0.093306     -0.114512
      1.81578     -1.11327      7.49732        -0.199716     -0.240547      0.605171
      1.86417     -0.43121      4.90400        -0.007321     -0.132821     -0.888570
      1.88458     -5.80665      7.37163         0.172355      0.151372     -0.028065
      2.01866     -1.26277     12.17390        -0.145571      0.045470     -0.055771
      2.13396     -0.92664      2.36373         0.221125     -0.124013     -0.966871
      3.39190      1.19636      3.44257         0.682577      0.462880     -0.363952
      3.69668      0.91510      6.66566         0.279659      0.248900      0.125340
      4.52391      3.41849      6.99921         0.012315      0.078281      0.030386
     -4.68679     -1.74685      8.19835         0.398339      0.305045     -0.045506
     -1.93172     -0.21899      8.24223        -0.399525     -0.145874      0.132151
     -1.92472     -0.27409     11.38828         0.061482     -0.217600     -0.262505
     -0.74455      5.08303      6.42126         0.050140      0.498837     -0.164929
     -0.63884      2.01252      6.51893         0.575212     -0.328109     -0.392339
     -0.59933      2.04470      3.38672         0.367998     -0.098232     -0.018031
      0.65548     -1.91973      8.24279         0.501764      0.287535     -0.086962
      0.70662     -1.90958     11.45012         0.081473      0.003856      0.070484
      0.88540     -4.96879      8.33274        -0.471931     -0.485719      0.317398
      2.05982      0.32184      3.37030        -0.364732     -1.072393      2.731514
      4.92677      1.90799      6.49569        -0.243529     -0.253291      0.065436
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75229497 eV

  ML energy  without entropy=     -316.75229497  ML energy(sigma->0) =     -316.75229497

      MLFF:  cpu time      0.0202: real time      0.0228
     LOOP+:  cpu time      0.0202: real time      0.0228
 Finite differences progress:
  Degree of freedom:  60/126
  Displacement:        1/  2
  Total:             119/252
  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

 
 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
 


--------------------------------------- Ionic step      121  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.60378   -22.79025   -13.00612    -5.29885    -1.64892     0.17550
  in kB     -23.10693   -45.38288   -25.89945   -10.55175    -3.28353     0.34949
  external pressure =      -31.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.46 kB
  Total+kin.   -23.107     -45.383     -25.899     -10.552      -3.284       0.349
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.148207     -0.867669     -1.513074
     -3.22917      2.43406      9.31778        -1.879419     -5.817039     -0.824440
      1.30435     -2.44263      4.67861        -0.173885     -0.172558     -0.041448
      0.37187     -2.35379      5.20558        -0.244794      0.393059      0.450448
      1.29827     -2.43113      3.60230         0.155338      0.206836     -0.285668
      2.15768     -2.84909      5.19020         0.392928      0.129499      0.358738
     -5.12978     -1.65336      9.76418         0.021881     -0.032690      0.038785
     -4.28329     -3.29170      7.86731        -0.078003     -0.028664     -0.004470
     -3.41999     -0.78117      7.91444         0.239024     -1.032043     -0.542513
     -1.79607      0.15428      9.82600         1.200468     -0.696043      0.405348
     -1.74916      1.38561      2.46678        -0.050588      0.016271     -0.029879
     -1.70967      1.12952      7.37283         0.076385      0.097500      0.062107
     -1.03999      1.90162      4.93680        -0.188505      0.062770      0.093917
     -0.85112      3.56971      6.97328        -0.263063     -0.050319      0.311714
     -0.83506     -1.35652      7.85285        -0.333257      0.293345     -0.018192
     -0.61020     -1.07006     11.90730        -0.016316      0.015842      0.086640
     -3.58018      1.17288      9.17691         0.460941      7.799680      1.222113
      0.69625     -3.47497      7.74305         0.013991     -0.019568     -0.228897
      0.75016      5.64972      6.69801         0.018553     -0.009408      0.000170
      0.78321      1.23474      3.09182        -0.419876      0.349201     -0.316384
      0.87286     -1.81622      9.84740        -0.095464     -0.031847     -0.031843
      0.87921      1.55685      6.75592        -0.344507      0.276716      0.222954
      1.46883     -4.91815      9.84039         0.111420      0.093206     -0.116660
      1.81578     -1.11327      7.49732        -0.199436     -0.238471      0.600625
      1.86417     -0.43121      4.90400        -0.026173     -0.096212     -0.905080
      1.88458     -5.80665      7.37163         0.171345      0.151610     -0.027825
      2.01866     -1.26277     12.17390        -0.145728      0.045677     -0.056368
      2.13396     -0.92664      2.36373         0.238476     -0.147995     -0.962726
      3.39190      1.19636      3.44257         0.678176      0.461566     -0.350766
      3.69668      0.91510      6.66566         0.273441      0.246550      0.123480
      4.52391      3.41849      6.99921         0.010298      0.080107      0.030042
     -4.68679     -1.74685      8.19835         0.398154      0.304814     -0.043981
     -1.93172     -0.21899      8.24223        -0.401055     -0.149757      0.135212
     -1.92472     -0.27409     11.38828         0.060568     -0.217820     -0.262219
     -0.74455      5.08303      6.42126         0.042428      0.511142     -0.158674
     -0.63884      2.01252      6.51893         0.578328     -0.324852     -0.368378
     -0.59933      2.04470      3.38672         0.433576     -0.138024     -0.091064
      0.65548     -1.91973      8.24279         0.500359      0.285786     -0.085422
      0.70662     -1.90958     11.45012         0.081968      0.002873      0.070856
      0.88540     -4.96879      8.33274        -0.470045     -0.484097      0.318824
      2.05982      0.32184      3.37030        -0.446099     -1.014968      2.663868
      4.92677      1.90799      6.49569        -0.233626     -0.254007      0.070130
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75993200 eV

  ML energy  without entropy=     -316.75993200  ML energy(sigma->0) =     -316.75993200

      MLFF:  cpu time      0.0212: real time      0.0217
     LOOP+:  cpu time      0.0212: real time      0.0217
 Finite differences progress:
  Degree of freedom:  60/126
  Displacement:        2/  2
  Total:             120/252
  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

 
 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
 


--------------------------------------- Ionic step      122  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.51645   -22.75001   -13.05857    -5.37049    -1.66923     0.14702
  in kB     -22.93303   -45.30274   -26.00391   -10.69442    -3.32399     0.29276
  external pressure =      -31.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.41 kB
  Total+kin.   -22.933     -45.303     -26.004     -10.694      -3.324       0.293
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.150668     -0.872517     -1.514524
     -3.22917      2.43406      9.31778        -1.879655     -5.816487     -0.824825
      1.30435     -2.44263      4.67861        -0.171093     -0.167080     -0.039580
      0.37187     -2.35379      5.20558        -0.244711      0.392730      0.449638
      1.29827     -2.43113      3.60230         0.154770      0.206024     -0.284927
      2.15768     -2.84909      5.19020         0.392557      0.129113      0.358020
     -5.12978     -1.65336      9.76418         0.023417     -0.032147      0.042004
     -4.28329     -3.29170      7.86731        -0.075446     -0.033302     -0.008805
     -3.41999     -0.78117      7.91444         0.243374     -1.031815     -0.541557
     -1.79607      0.15428      9.82600         1.202583     -0.698909      0.406220
     -1.74916      1.38561      2.46678        -0.037998      0.014188     -0.032292
     -1.70967      1.12952      7.37283         0.075518      0.093630      0.066084
     -1.03999      1.90162      4.93680        -0.203412      0.070382      0.107366
     -0.85112      3.56971      6.97328        -0.263224     -0.045673      0.313827
     -0.83506     -1.35652      7.85285        -0.325532      0.285378     -0.001673
     -0.61020     -1.07006     11.90730        -0.010153      0.008783      0.071862
     -3.58018      1.17288      9.17691         0.460303      7.798618      1.222002
      0.69625     -3.47497      7.74305         0.007858     -0.019501     -0.228748
      0.75016      5.64972      6.69801         0.020289     -0.008107      0.000398
      0.78321      1.23474      3.10182        -0.428845      0.362031     -0.381966
      0.88286     -1.81622      9.84740        -0.151599     -0.033691     -0.036763
      0.87921      1.55685      6.75592        -0.344671      0.277900      0.225077
      1.46883     -4.91815      9.84039         0.111319      0.091600     -0.115800
      1.81578     -1.11327      7.49732        -0.201454     -0.233595      0.588698
      1.86417     -0.43121      4.90400        -0.016801     -0.113772     -0.898813
      1.88458     -5.80665      7.37163         0.173099      0.149181     -0.029088
      2.01866     -1.26277     12.17390        -0.142276      0.046636     -0.039497
      2.13396     -0.92664      2.36373         0.230278     -0.135806     -0.964747
      3.39190      1.19636      3.44257         0.680829      0.462323     -0.357765
      3.69668      0.91510      6.66566         0.277294      0.248788      0.124101
      4.52391      3.41849      6.99921         0.004315      0.081612      0.028721
     -4.68679     -1.74685      8.19835         0.390090      0.306157     -0.049203
     -1.93172     -0.21899      8.24223        -0.408251     -0.141010      0.135219
     -1.92472     -0.27409     11.38828         0.052362     -0.212063     -0.263925
     -0.74455      5.08303      6.42126         0.044126      0.504269     -0.162785
     -0.63884      2.01252      6.51893         0.577661     -0.325514     -0.381354
     -0.59933      2.04470      3.38672         0.400184     -0.116915     -0.054873
      0.65548     -1.91973      8.24279         0.533565      0.288016     -0.056012
      0.70662     -1.90958     11.45012         0.113699      0.003984      0.045206
      0.88540     -4.96879      8.33274        -0.470518     -0.484224      0.320724
      2.05982      0.32184      3.37030        -0.405238     -1.044203      2.698395
      4.92677      1.90799      6.49569        -0.237942     -0.255010      0.065957
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75520469 eV

  ML energy  without entropy=     -316.75520469  ML energy(sigma->0) =     -316.75520469

      MLFF:  cpu time      0.0282: real time      0.0286
     LOOP+:  cpu time      0.0282: real time      0.0286
 Finite differences progress:
  Degree of freedom:  61/126
  Displacement:        1/  2
  Total:             121/252
  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

 
 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
 


--------------------------------------- Ionic step      123  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.47369   -22.75059   -12.86669    -5.38244    -1.66671     0.16039
  in kB     -22.84789   -45.30391   -25.62180   -10.71821    -3.31896     0.31938
  external pressure =      -31.26 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.26 kB
  Total+kin.   -22.848     -45.304     -25.622     -10.718      -3.319       0.319
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.150206     -0.864116     -1.518917
     -3.22917      2.43406      9.31778        -1.878739     -5.818183     -0.824865
      1.30435     -2.44263      4.67861        -0.171332     -0.167680     -0.039734
      0.37187     -2.35379      5.20558        -0.244707      0.392516      0.449838
      1.29827     -2.43113      3.60230         0.154817      0.205874     -0.285249
      2.15768     -2.84909      5.19020         0.392241      0.129247      0.358219
     -5.12978     -1.65336      9.76418         0.019955     -0.032116      0.036621
     -4.28329     -3.29170      7.86731        -0.077893     -0.030850     -0.010624
     -3.41999     -0.78117      7.91444         0.233904     -1.032988     -0.542655
     -1.79607      0.15428      9.82600         1.197831     -0.693337      0.405229
     -1.74916      1.38561      2.46678        -0.037594      0.013373     -0.032629
     -1.70967      1.12952      7.37283         0.074764      0.098473      0.064468
     -1.03999      1.90162      4.93680        -0.203567      0.071050      0.106379
     -0.85112      3.56971      6.97328        -0.264083     -0.045414      0.313683
     -0.83506     -1.35652      7.85285        -0.341735      0.299696     -0.034484
     -0.61020     -1.07006     11.90730        -0.022432      0.023065      0.102004
     -3.58018      1.17288      9.17691         0.461064      7.799017      1.222515
      0.69625     -3.47497      7.74305         0.019740     -0.019550     -0.229059
      0.75016      5.64972      6.69801         0.013980     -0.009455      0.000505
      0.78321      1.23474      3.10182        -0.429545      0.362273     -0.382105
      0.86286     -1.81622      9.84740        -0.040003     -0.030473     -0.026198
      0.87921      1.55685      6.75592        -0.342853      0.276168      0.225340
      1.46883     -4.91815      9.84039         0.113397      0.094919     -0.115390
      1.81578     -1.11327      7.49732        -0.197714     -0.245414      0.617042
      1.86417     -0.43121      4.90400        -0.016792     -0.115052     -0.894838
      1.88458     -5.80665      7.37163         0.170620      0.153792     -0.026813
      2.01866     -1.26277     12.17390        -0.149078      0.044569     -0.072563
      2.13396     -0.92664      2.36373         0.229311     -0.136180     -0.964891
      3.39190      1.19636      3.44257         0.679982      0.462175     -0.356935
      3.69668      0.91510      6.66566         0.275787      0.246665      0.124705
      4.52391      3.41849      6.99921         0.018276      0.076862      0.031690
     -4.68679     -1.74685      8.19835         0.406453      0.303601     -0.040284
     -1.93172     -0.21899      8.24223        -0.392401     -0.154572      0.132150
     -1.92472     -0.27409     11.38828         0.069605     -0.223308     -0.260831
     -0.74455      5.08303      6.42126         0.048392      0.505723     -0.160793
     -0.63884      2.01252      6.51893         0.575855     -0.327431     -0.379442
     -0.59933      2.04470      3.38672         0.400825     -0.119051     -0.053603
      0.65548     -1.91973      8.24279         0.469063      0.285288     -0.115442
      0.70662     -1.90958     11.45012         0.050229      0.002760      0.095023
      0.88540     -4.96879      8.33274        -0.471513     -0.485718      0.315563
      2.05982      0.32184      3.37030        -0.404746     -1.043828      2.697761
      4.92677      1.90799      6.49569        -0.239159     -0.252389      0.069608
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75711529 eV

  ML energy  without entropy=     -316.75711529  ML energy(sigma->0) =     -316.75711529

      MLFF:  cpu time      0.0211: real time      0.0215
     LOOP+:  cpu time      0.0211: real time      0.0215
 Finite differences progress:
  Degree of freedom:  61/126
  Displacement:        2/  2
  Total:             122/252
  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

 
 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
 


--------------------------------------- Ionic step      124  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.48365   -22.78219   -13.00079    -5.38246    -1.66111     0.14957
  in kB     -22.86772   -45.36683   -25.88885   -10.71825    -3.30782     0.29784
  external pressure =      -31.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.37 kB
  Total+kin.   -22.868     -45.367     -25.889     -10.718      -3.308       0.298
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.153268     -0.872572     -1.514196
     -3.22917      2.43406      9.31778        -1.878967     -5.817910     -0.825108
      1.30435     -2.44263      4.67861        -0.171030     -0.167127     -0.039402
      0.37187     -2.35379      5.20558        -0.244616      0.392565      0.449967
      1.29827     -2.43113      3.60230         0.154762      0.205901     -0.285294
      2.15768     -2.84909      5.19020         0.392322      0.129179      0.358230
     -5.12978     -1.65336      9.76418         0.021633     -0.032523      0.040444
     -4.28329     -3.29170      7.86731        -0.076677     -0.033230     -0.010256
     -3.41999     -0.78117      7.91444         0.238352     -1.032513     -0.542030
     -1.79607      0.15428      9.82600         1.197777     -0.694596      0.405463
     -1.74916      1.38561      2.46678        -0.039913      0.015201     -0.033868
     -1.70967      1.12952      7.37283         0.074943      0.096741      0.064849
     -1.03999      1.90162      4.93680        -0.203800      0.071049      0.106031
     -0.85112      3.56971      6.97328        -0.263854     -0.045156      0.313658
     -0.83506     -1.35652      7.85285        -0.338387      0.288075     -0.024077
     -0.61020     -1.07006     11.90730        -0.024736      0.013789      0.096475
     -3.58018      1.17288      9.17691         0.460891      7.799109      1.222638
      0.69625     -3.47497      7.74305         0.014039     -0.010898     -0.213219
      0.75016      5.64972      6.69801         0.015552     -0.008823      0.000796
      0.78321      1.23474      3.10182        -0.429069      0.362475     -0.382132
      0.87286     -1.80622      9.84740        -0.097154     -0.084002     -0.029145
      0.87921      1.55685      6.75592        -0.343682      0.277833      0.224260
      1.46883     -4.91815      9.84039         0.111805      0.098400     -0.115814
      1.81578     -1.11327      7.49732        -0.196247     -0.242446      0.591417
      1.86417     -0.43121      4.90400        -0.016155     -0.113706     -0.898262
      1.88458     -5.80665      7.37163         0.169424      0.155386     -0.025761
      2.01866     -1.26277     12.17390        -0.141133      0.040692     -0.048697
      2.13396     -0.92664      2.36373         0.229941     -0.135691     -0.964685
      3.39190      1.19636      3.44257         0.682586      0.464840     -0.357247
      3.69668      0.91510      6.66566         0.279336      0.250929      0.123597
      4.52391      3.41849      6.99921         0.011958      0.089097      0.013078
     -4.68679     -1.74685      8.19835         0.396811      0.307036     -0.045840
     -1.93172     -0.21899      8.24223        -0.397550     -0.149445      0.134280
     -1.92472     -0.27409     11.38828         0.067106     -0.221902     -0.263657
     -0.74455      5.08303      6.42126         0.047078      0.505299     -0.161874
     -0.63884      2.01252      6.51893         0.577204     -0.327913     -0.379276
     -0.59933      2.04470      3.38672         0.402490     -0.117844     -0.052400
      0.65548     -1.91973      8.24279         0.502753      0.317537     -0.072269
      0.70662     -1.90958     11.45012         0.082196      0.033366      0.055103
      0.88540     -4.96879      8.33274        -0.469991     -0.495785      0.316495
      2.05982      0.32184      3.37030        -0.406971     -1.045505      2.698536
      4.92677      1.90799      6.49569        -0.237761     -0.264910      0.069193
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75585949 eV

  ML energy  without entropy=     -316.75585949  ML energy(sigma->0) =     -316.75585949

      MLFF:  cpu time      0.0214: real time      0.0217
     LOOP+:  cpu time      0.0214: real time      0.0217
 Finite differences progress:
  Degree of freedom:  62/126
  Displacement:        1/  2
  Total:             123/252
  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

 
 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
 


--------------------------------------- Ionic step      125  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.50518   -22.71928   -12.92539    -5.37024    -1.67486     0.15760
  in kB     -22.91060   -45.24155   -25.73870   -10.69391    -3.33520     0.31382
  external pressure =      -31.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.30 kB
  Total+kin.   -22.911     -45.242     -25.739     -10.694      -3.335       0.314
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.147616     -0.864069     -1.519233
     -3.22917      2.43406      9.31778        -1.879424     -5.816758     -0.824580
      1.30435     -2.44263      4.67861        -0.171393     -0.167632     -0.039905
      0.37187     -2.35379      5.20558        -0.244804      0.392684      0.449507
      1.29827     -2.43113      3.60230         0.154825      0.205998     -0.284883
      2.15768     -2.84909      5.19020         0.392475      0.129184      0.358009
     -5.12978     -1.65336      9.76418         0.021734     -0.031739      0.038177
     -4.28329     -3.29170      7.86731        -0.076664     -0.030929     -0.009180
     -3.41999     -0.78117      7.91444         0.238925     -1.032295     -0.542186
     -1.79607      0.15428      9.82600         1.202644     -0.697682      0.405992
     -1.74916      1.38561      2.46678        -0.035681      0.012349     -0.031044
     -1.70967      1.12952      7.37283         0.075343      0.095355      0.065697
     -1.03999      1.90162      4.93680        -0.203179      0.070386      0.107706
     -0.85112      3.56971      6.97328        -0.263455     -0.045929      0.313850
     -0.83506     -1.35652      7.85285        -0.328810      0.296870     -0.011842
     -0.61020     -1.07006     11.90730        -0.007874      0.017933      0.077260
     -3.58018      1.17288      9.17691         0.460464      7.798526      1.221870
      0.69625     -3.47497      7.74305         0.013554     -0.028232     -0.244839
      0.75016      5.64972      6.69801         0.018710     -0.008741      0.000098
      0.78321      1.23474      3.10182        -0.429323      0.361834     -0.381942
      0.87286     -1.82622      9.84740        -0.093936      0.019861     -0.034016
      0.87921      1.55685      6.75592        -0.343841      0.276227      0.226155
      1.46883     -4.91815      9.84039         0.112915      0.088040     -0.115359
      1.81578     -1.11327      7.49732        -0.202864     -0.236649      0.614338
      1.86417     -0.43121      4.90400        -0.017438     -0.115113     -0.895390
      1.88458     -5.80665      7.37163         0.174298      0.147588     -0.030146
      2.01866     -1.26277     12.17390        -0.150204      0.050453     -0.063467
      2.13396     -0.92664      2.36373         0.229653     -0.136295     -0.964954
      3.39190      1.19636      3.44257         0.678220      0.459651     -0.357460
      3.69668      0.91510      6.66566         0.273748      0.244513      0.125218
      4.52391      3.41849      6.99921         0.010597      0.069282      0.047576
     -4.68679     -1.74685      8.19835         0.399750      0.302723     -0.043624
     -1.93172     -0.21899      8.24223        -0.403088     -0.146116      0.133132
     -1.92472     -0.27409     11.38828         0.054870     -0.213471     -0.261119
     -0.74455      5.08303      6.42126         0.045443      0.504694     -0.161691
     -0.63884      2.01252      6.51893         0.576309     -0.325029     -0.381516
     -0.59933      2.04470      3.38672         0.398524     -0.118126     -0.056070
      0.65548     -1.91973      8.24279         0.499535      0.256085     -0.098893
      0.70662     -1.90958     11.45012         0.081422     -0.026284      0.084972
      0.88540     -4.96879      8.33274        -0.472023     -0.474142      0.319845
      2.05982      0.32184      3.37030        -0.403022     -1.042532      2.697621
      4.92677      1.90799      6.49569        -0.239323     -0.242469      0.066316
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75649916 eV

  ML energy  without entropy=     -316.75649916  ML energy(sigma->0) =     -316.75649916

      MLFF:  cpu time      0.0196: real time      0.0282
     LOOP+:  cpu time      0.0196: real time      0.0282
 Finite differences progress:
  Degree of freedom:  62/126
  Displacement:        2/  2
  Total:             124/252
  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

 
 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
 


--------------------------------------- Ionic step      126  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.50570   -22.72247   -12.91188    -5.37082    -1.73265     0.01952
  in kB     -22.91162   -45.24791   -25.71181   -10.69506    -3.45028     0.03887
  external pressure =      -31.29 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.29 kB
  Total+kin.   -22.912     -45.248     -25.712     -10.695      -3.450       0.039
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.145536     -0.852768     -1.525102
     -3.22917      2.43406      9.31778        -1.879538     -5.817351     -0.825380
      1.30435     -2.44263      4.67861        -0.171159     -0.167752     -0.040808
      0.37187     -2.35379      5.20558        -0.244671      0.392598      0.448731
      1.29827     -2.43113      3.60230         0.154742      0.206022     -0.285555
      2.15768     -2.84909      5.19020         0.392395      0.129185      0.358077
     -5.12978     -1.65336      9.76418         0.023556     -0.032797      0.045380
     -4.28329     -3.29170      7.86731        -0.072784     -0.035966     -0.008396
     -3.41999     -0.78117      7.91444         0.248513     -1.031375     -0.541894
     -1.79607      0.15428      9.82600         1.200135     -0.695724      0.400084
     -1.74916      1.38561      2.46678        -0.035180      0.010358     -0.031711
     -1.70967      1.12952      7.37283         0.077048      0.092047      0.066155
     -1.03999      1.90162      4.93680        -0.203032      0.069928      0.107943
     -0.85112      3.56971      6.97328        -0.263740     -0.046434      0.314170
     -0.83506     -1.35652      7.85285        -0.306980      0.280903     -0.001078
     -0.61020     -1.07006     11.90730        -0.044693      0.030782      0.106409
     -3.58018      1.17288      9.17691         0.460687      7.798872      1.222599
      0.69625     -3.47497      7.74305         0.014818      0.007771     -0.210770
      0.75016      5.64972      6.69801         0.012234     -0.008940     -0.000020
      0.78321      1.23474      3.10182        -0.428373      0.361727     -0.381794
      0.87286     -1.81622      9.85740        -0.098433     -0.028348     -0.673814
      0.87921      1.55685      6.75592        -0.342620      0.272795      0.226557
      1.46883     -4.91815      9.84039         0.112150      0.093343     -0.121572
      1.81578     -1.11327      7.49732        -0.212996     -0.256885      0.636957
      1.86417     -0.43121      4.90400        -0.016938     -0.114942     -0.891618
      1.88458     -5.80665      7.37163         0.166616      0.160462     -0.026235
      2.01866     -1.26277     12.17390        -0.121511      0.048680     -0.023601
      2.13396     -0.92664      2.36373         0.229546     -0.135537     -0.964099
      3.39190      1.19636      3.44257         0.682537      0.466243     -0.358124
      3.69668      0.91510      6.66566         0.271648      0.241126      0.124392
      4.52391      3.41849      6.99921         0.009651      0.047666      0.049555
     -4.68679     -1.74685      8.19835         0.378767      0.309780     -0.055192
     -1.93172     -0.21899      8.24223        -0.416022     -0.135916      0.140335
     -1.92472     -0.27409     11.38828         0.078971     -0.229944     -0.254734
     -0.74455      5.08303      6.42126         0.047270      0.505538     -0.163705
     -0.63884      2.01252      6.51893         0.575836     -0.323571     -0.381856
     -0.59933      2.04470      3.38672         0.397960     -0.115257     -0.056126
      0.65548     -1.91973      8.24279         0.528356      0.298823      0.145414
      0.70662     -1.90958     11.45012         0.056037     -0.010859      0.331490
      0.88540     -4.96879      8.33274        -0.467660     -0.506098      0.326286
      2.05982      0.32184      3.37030        -0.406090     -1.044850      2.696860
      4.92677      1.90799      6.49569        -0.241515     -0.233335      0.075792
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75291270 eV

  ML energy  without entropy=     -316.75291270  ML energy(sigma->0) =     -316.75291270

      MLFF:  cpu time      0.0197: real time      0.0247
     LOOP+:  cpu time      0.0197: real time      0.0247
 Finite differences progress:
  Degree of freedom:  63/126
  Displacement:        1/  2
  Total:             125/252
  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

 
 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
 


--------------------------------------- Ionic step      127  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.48164   -22.77784   -12.96638    -5.38098    -1.60331     0.28854
  in kB     -22.86371   -45.35816   -25.82033   -10.71530    -3.19272     0.57457
  external pressure =      -31.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.35 kB
  Total+kin.   -22.864     -45.358     -25.820     -10.715      -3.193       0.575
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.155342     -0.883944     -1.508287
     -3.22917      2.43406      9.31778        -1.878857     -5.817302     -0.824285
      1.30435     -2.44263      4.67861        -0.171269     -0.167003     -0.038493
      0.37187     -2.35379      5.20558        -0.244753      0.392642      0.450662
      1.29827     -2.43113      3.60230         0.154844      0.205875     -0.284606
      2.15768     -2.84909      5.19020         0.392403      0.129172      0.358157
     -5.12978     -1.65336      9.76418         0.019843     -0.031458      0.033295
     -4.28329     -3.29170      7.86731        -0.080498     -0.028229     -0.011024
     -3.41999     -0.78117      7.91444         0.228780     -1.033423     -0.542313
     -1.79607      0.15428      9.82600         1.200346     -0.696563      0.411363
     -1.74916      1.38561      2.46678        -0.040401      0.017184     -0.033213
     -1.70967      1.12952      7.37283         0.073247      0.100055      0.064398
     -1.03999      1.90162      4.93680        -0.203949      0.071503      0.105799
     -0.85112      3.56971      6.97328        -0.263570     -0.044653      0.313343
     -0.83506     -1.35652      7.85285        -0.360381      0.304195     -0.034935
     -0.61020     -1.07006     11.90730         0.011902      0.001082      0.067351
     -3.58018      1.17288      9.17691         0.460673      7.798755      1.221910
      0.69625     -3.47497      7.74305         0.012763     -0.047059     -0.247159
      0.75016      5.64972      6.69801         0.022009     -0.008622      0.000913
      0.78321      1.23474      3.10182        -0.430018      0.362575     -0.382281
      0.87286     -1.81622      9.83740        -0.087859     -0.033217      0.609974
      0.87921      1.55685      6.75592        -0.344907      0.281279      0.223867
      1.46883     -4.91815      9.84039         0.112581      0.093243     -0.109622
      1.81578     -1.11327      7.49732        -0.185896     -0.221858      0.568315
      1.86417     -0.43121      4.90400        -0.016651     -0.113873     -0.902043
      1.88458     -5.80665      7.37163         0.177105      0.142527     -0.029660
      2.01866     -1.26277     12.17390        -0.169572      0.042543     -0.088177
      2.13396     -0.92664      2.36373         0.230046     -0.136447     -0.965538
      3.39190      1.19636      3.44257         0.678275      0.458251     -0.356570
      3.69668      0.91510      6.66566         0.281435      0.254311      0.124412
      4.52391      3.41849      6.99921         0.012896      0.110552      0.010955
     -4.68679     -1.74685      8.19835         0.417651      0.300011     -0.034379
     -1.93172     -0.21899      8.24223        -0.384635     -0.159705      0.126999
     -1.92472     -0.27409     11.38828         0.043057     -0.205470     -0.269959
     -0.74455      5.08303      6.42126         0.045254      0.504456     -0.159890
     -0.63884      2.01252      6.51893         0.577680     -0.329380     -0.378937
     -0.59933      2.04470      3.38672         0.403043     -0.120689     -0.052349
      0.65548     -1.91973      8.24279         0.471155      0.273158     -0.334414
      0.70662     -1.90958     11.45012         0.105485      0.016478     -0.172649
      0.88540     -4.96879      8.33274        -0.474396     -0.463802      0.309918
      2.05982      0.32184      3.37030        -0.403892     -1.043177      2.699302
      4.92677      1.90799      6.49569        -0.235627     -0.273971      0.059849
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75354687 eV

  ML energy  without entropy=     -316.75354687  ML energy(sigma->0) =     -316.75354687

      MLFF:  cpu time      0.0194: real time      0.0246
     LOOP+:  cpu time      0.0194: real time      0.0246
 Finite differences progress:
  Degree of freedom:  63/126
  Displacement:        2/  2
  Total:             126/252
  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

 
 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
 


--------------------------------------- Ionic step      128  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.85120   -22.65377   -12.98703    -5.39751    -1.63392     0.07392
  in kB     -23.59964   -45.11111   -25.86145   -10.74821    -3.25366     0.14719
  external pressure =      -31.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.52 kB
  Total+kin.   -23.600     -45.111     -25.861     -10.748      -3.254       0.147
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.045569     -0.958112     -1.520223
     -3.22917      2.43406      9.31778        -1.880574     -5.815892     -0.823286
      1.30435     -2.44263      4.67861        -0.169925     -0.163135     -0.038323
      0.37187     -2.35379      5.20558        -0.245200      0.391992      0.449608
      1.29827     -2.43113      3.60230         0.154549      0.205410     -0.285532
      2.15768     -2.84909      5.19020         0.392319      0.128653      0.358163
     -5.12978     -1.65336      9.76418         0.022327     -0.035176      0.042537
     -4.28329     -3.29170      7.86731        -0.077308     -0.034209     -0.006631
     -3.41999     -0.78117      7.91444         0.242027     -1.028920     -0.542844
     -1.79607      0.15428      9.82600         1.200167     -0.694887      0.401457
     -1.74916      1.38561      2.46678        -0.031087      0.015854     -0.026247
     -1.70967      1.12952      7.37283         0.106520      0.110479      0.052900
     -1.03999      1.90162      4.93680        -0.192277      0.065660      0.134564
     -0.85112      3.56971      6.97328        -0.255537     -0.070165      0.315219
     -0.83506     -1.35652      7.85285        -0.336435      0.295919     -0.019056
     -0.61020     -1.07006     11.90730        -0.016598      0.016746      0.086266
     -3.58018      1.17288      9.17691         0.463356      7.797648      1.219212
      0.69625     -3.47497      7.74305         0.012890     -0.020678     -0.229576
      0.75016      5.64972      6.69801         0.014222     -0.011750     -0.000263
      0.78321      1.23474      3.10182        -0.432759      0.363906     -0.381290
      0.87286     -1.81622      9.84740        -0.096303     -0.031846     -0.030475
      0.88921      1.55685      6.75592        -0.780560      0.478881      0.190394
      1.46883     -4.91815      9.84039         0.115042      0.094644     -0.118840
      1.81578     -1.11327      7.49732        -0.203157     -0.252733      0.607042
      1.86417     -0.43121      4.90400        -0.017885     -0.124404     -0.907992
      1.88458     -5.80665      7.37163         0.172225      0.151074     -0.028945
      2.01866     -1.26277     12.17390        -0.144877      0.045660     -0.055393
      2.13396     -0.92664      2.36373         0.231485     -0.141115     -0.967611
      3.39190      1.19636      3.44257         0.680875      0.462280     -0.358856
      3.69668      0.91510      6.66566         0.302901      0.247217      0.121917
      4.52391      3.41849      6.99921         0.013212      0.083062      0.031014
     -4.68679     -1.74685      8.19835         0.396431      0.305687     -0.046719
     -1.93172     -0.21899      8.24223        -0.402707     -0.165107      0.145633
     -1.92472     -0.27409     11.38828         0.062215     -0.217871     -0.259794
     -0.74455      5.08303      6.42126         0.048932      0.522093     -0.165945
     -0.63884      2.01252      6.51893         0.830856     -0.396173     -0.345103
     -0.59933      2.04470      3.38672         0.405873     -0.118382     -0.072213
      0.65548     -1.91973      8.24279         0.509041      0.289787     -0.089723
      0.70662     -1.90958     11.45012         0.081163      0.000961      0.070670
      0.88540     -4.96879      8.33274        -0.472063     -0.485309      0.321334
      2.05982      0.32184      3.37030        -0.404128     -1.043827      2.705317
      4.92677      1.90799      6.49569        -0.253680     -0.263921      0.067634
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75080657 eV

  ML energy  without entropy=     -316.75080657  ML energy(sigma->0) =     -316.75080657

      MLFF:  cpu time      0.0197: real time      0.0286
     LOOP+:  cpu time      0.0197: real time      0.0286
 Finite differences progress:
  Degree of freedom:  64/126
  Displacement:        1/  2
  Total:             127/252
  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

 
 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
 


--------------------------------------- Ionic step      129  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.11682   -22.83856   -12.93477    -5.36596    -1.70357     0.23652
  in kB     -22.13725   -45.47908   -25.75737   -10.68538    -3.39236     0.47098
  external pressure =      -31.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.12 kB
  Total+kin.   -22.137     -45.479     -25.757     -10.685      -3.392       0.471
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.252063     -0.783301     -1.513629
     -3.22917      2.43406      9.31778        -1.877849     -5.818772     -0.826383
      1.30435     -2.44263      4.67861        -0.172511     -0.171641     -0.040996
      0.37187     -2.35379      5.20558        -0.244224      0.393262      0.449868
      1.29827     -2.43113      3.60230         0.155025      0.206519     -0.284621
      2.15768     -2.84909      5.19020         0.392485      0.129699      0.358054
     -5.12978     -1.65336      9.76418         0.021043     -0.029083      0.036104
     -4.28329     -3.29170      7.86731        -0.075996     -0.029967     -0.012782
     -3.41999     -0.78117      7.91444         0.235269     -1.035868     -0.541369
     -1.79607      0.15428      9.82600         1.200302     -0.697378      0.409972
     -1.74916      1.38561      2.46678        -0.044443      0.011721     -0.038620
     -1.70967      1.12952      7.37283         0.043565      0.081654      0.077680
     -1.03999      1.90162      4.93680        -0.214692      0.075842      0.079155
     -0.85112      3.56971      6.97328        -0.271787     -0.020863      0.312274
     -0.83506     -1.35652      7.85285        -0.330754      0.289104     -0.016860
     -0.61020     -1.07006     11.90730        -0.016021      0.015042      0.087433
     -3.58018      1.17288      9.17691         0.458008      7.799983      1.225284
      0.69625     -3.47497      7.74305         0.014717     -0.018375     -0.228253
      0.75016      5.64972      6.69801         0.020019     -0.005867      0.001159
      0.78321      1.23474      3.10182        -0.425622      0.360393     -0.382766
      0.87286     -1.81622      9.84740        -0.094485     -0.032004     -0.032763
      0.86921      1.55685      6.75592         0.106069      0.073808      0.263226
      1.46883     -4.91815      9.84039         0.109692      0.091894     -0.112379
      1.81578     -1.11327      7.49732        -0.196044     -0.226190      0.598725
      1.86417     -0.43121      4.90400        -0.015767     -0.104307     -0.885479
      1.88458     -5.80665      7.37163         0.171488      0.151903     -0.026960
      2.01866     -1.26277     12.17390        -0.146437      0.045498     -0.056752
      2.13396     -0.92664      2.36373         0.228109     -0.130902     -0.962013
      3.39190      1.19636      3.44257         0.679890      0.462197     -0.355821
      3.69668      0.91510      6.66566         0.250484      0.248154      0.126894
      4.52391      3.41849      6.99921         0.009370      0.075375      0.029425
     -4.68679     -1.74685      8.19835         0.400060      0.304122     -0.042795
     -1.93172     -0.21899      8.24223        -0.398039     -0.130600      0.121793
     -1.92472     -0.27409     11.38828         0.059825     -0.217533     -0.264913
     -0.74455      5.08303      6.42126         0.043592      0.488047     -0.157649
     -0.63884      2.01252      6.51893         0.306597     -0.250946     -0.418503
     -0.59933      2.04470      3.38672         0.395048     -0.117565     -0.036487
      0.65548     -1.91973      8.24279         0.493059      0.283430     -0.082607
      0.70662     -1.90958     11.45012         0.082311      0.005742      0.070686
      0.88540     -4.96879      8.33274        -0.469951     -0.484559      0.314929
      2.05982      0.32184      3.37030        -0.405811     -1.044212      2.690762
      4.92677      1.90799      6.49569        -0.223530     -0.243457      0.067977
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75763838 eV

  ML energy  without entropy=     -316.75763838  ML energy(sigma->0) =     -316.75763838

      MLFF:  cpu time      0.0203: real time      0.0227
     LOOP+:  cpu time      0.0203: real time      0.0227
 Finite differences progress:
  Degree of freedom:  64/126
  Displacement:        2/  2
  Total:             128/252
  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

 
 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
 


--------------------------------------- Ionic step      130  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.46684   -22.85997   -12.97535    -5.31478    -1.69048     0.18874
  in kB     -22.83425   -45.52171   -25.83818   -10.58348    -3.36630     0.37584
  external pressure =      -31.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.40 kB
  Total+kin.   -22.834     -45.522     -25.838     -10.583      -3.366       0.376
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.237597     -0.769771     -1.514536
     -3.22917      2.43406      9.31778        -1.879004     -5.816287     -0.824995
      1.30435     -2.44263      4.67861        -0.172645     -0.171526     -0.040056
      0.37187     -2.35379      5.20558        -0.244280      0.392681      0.450229
      1.29827     -2.43113      3.60230         0.155126      0.206303     -0.285581
      2.15768     -2.84909      5.19020         0.392679      0.129236      0.358208
     -5.12978     -1.65336      9.76418         0.021053     -0.029358      0.035374
     -4.28329     -3.29170      7.86731        -0.076622     -0.031470     -0.011189
     -3.41999     -0.78117      7.91444         0.239499     -1.031825     -0.542885
     -1.79607      0.15428      9.82600         1.201152     -0.696144      0.404597
     -1.74916      1.38561      2.46678        -0.039767      0.012969     -0.034325
     -1.70967      1.12952      7.37283         0.078551      0.086803      0.065477
     -1.03999      1.90162      4.93680        -0.209962      0.063966      0.097855
     -0.85112      3.56971      6.97328        -0.284535     -0.020679      0.313098
     -0.83506     -1.35652      7.85285        -0.330603      0.293498     -0.019421
     -0.61020     -1.07006     11.90730        -0.015303      0.016612      0.085830
     -3.58018      1.17288      9.17691         0.460393      7.799127      1.221973
      0.69625     -3.47497      7.74305         0.015125     -0.015397     -0.229632
      0.75016      5.64972      6.69801         0.019443     -0.004776      0.000234
      0.78321      1.23474      3.10182        -0.427966      0.360556     -0.381700
      0.87286     -1.81622      9.84740        -0.094533     -0.031131     -0.035836
      0.87921      1.56685      6.75592        -0.143196      0.101334      0.229892
      1.46883     -4.91815      9.84039         0.111724      0.093014     -0.115190
      1.81578     -1.11327      7.49732        -0.200716     -0.222214      0.594828
      1.86417     -0.43121      4.90400        -0.020667     -0.106025     -0.882390
      1.88458     -5.80665      7.37163         0.171858      0.152462     -0.027716
      2.01866     -1.26277     12.17390        -0.145810      0.045968     -0.057072
      2.13396     -0.92664      2.36373         0.227255     -0.130896     -0.961317
      3.39190      1.19636      3.44257         0.679658      0.461986     -0.356544
      3.69668      0.91510      6.66566         0.270641      0.244321      0.125697
      4.52391      3.41849      6.99921         0.011643      0.078025      0.029388
     -4.68679     -1.74685      8.19835         0.397512      0.303217     -0.041636
     -1.93172     -0.21899      8.24223        -0.403535     -0.146831      0.135064
     -1.92472     -0.27409     11.38828         0.059195     -0.220158     -0.261060
     -0.74455      5.08303      6.42126         0.045711      0.486653     -0.156980
     -0.63884      2.01252      6.51893         0.506315     -0.269798     -0.392170
     -0.59933      2.04470      3.38672         0.399252     -0.116730     -0.048594
      0.65548     -1.91973      8.24279         0.491912      0.277914     -0.077866
      0.70662     -1.90958     11.45012         0.080555      0.002944      0.073655
      0.88540     -4.96879      8.33274        -0.470257     -0.486937      0.318383
      2.05982      0.32184      3.37030        -0.403707     -1.042015      2.690723
      4.92677      1.90799      6.49569        -0.235545     -0.249619      0.068190
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75832781 eV

  ML energy  without entropy=     -316.75832781  ML energy(sigma->0) =     -316.75832781

      MLFF:  cpu time      0.0210: real time      0.0226
     LOOP+:  cpu time      0.0210: real time      0.0226
 Finite differences progress:
  Degree of freedom:  65/126
  Displacement:        1/  2
  Total:             129/252
  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

 
 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
 


--------------------------------------- Ionic step      131  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.51546   -22.63974   -12.94704    -5.44030    -1.64510     0.11804
  in kB     -22.93107   -45.08316   -25.78181   -10.83342    -3.27593     0.23506
  external pressure =      -31.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.27 kB
  Total+kin.   -22.931     -45.083     -25.782     -10.833      -3.276       0.235
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.058922     -0.969641     -1.519299
     -3.22917      2.43406      9.31778        -1.879407     -5.818383     -0.824685
      1.30435     -2.44263      4.67861        -0.169770     -0.163249     -0.039267
      0.37187     -2.35379      5.20558        -0.245137      0.392553      0.449227
      1.29827     -2.43113      3.60230         0.154469      0.205604     -0.284567
      2.15768     -2.84909      5.19020         0.392114      0.129110      0.357991
     -5.12978     -1.65336      9.76418         0.022315     -0.034927      0.043270
     -4.28329     -3.29170      7.86731        -0.076704     -0.032727     -0.008217
     -3.41999     -0.78117      7.91444         0.237801     -1.032954     -0.541339
     -1.79607      0.15428      9.82600         1.199305     -0.696115      0.406831
     -1.74916      1.38561      2.46678        -0.035831      0.014576     -0.030573
     -1.70967      1.12952      7.37283         0.071832      0.105401      0.065012
     -1.03999      1.90162      4.93680        -0.196977      0.077367      0.116004
     -0.85112      3.56971      6.97328        -0.243122     -0.070158      0.314488
     -0.83506     -1.35652      7.85285        -0.336640      0.291539     -0.016489
     -0.61020     -1.07006     11.90730        -0.017303      0.015194      0.087872
     -3.58018      1.17288      9.17691         0.460983      7.798500      1.222510
      0.69625     -3.47497      7.74305         0.012468     -0.023706     -0.228184
      0.75016      5.64972      6.69801         0.014790     -0.012801      0.000654
      0.78321      1.23474      3.10182        -0.430444      0.363759     -0.382353
      0.87286     -1.81622      9.84740        -0.096265     -0.032738     -0.027351
      0.87921      1.54685      6.75592        -0.548179      0.456387      0.220893
      1.46883     -4.91815      9.84039         0.112989      0.093487     -0.115971
      1.81578     -1.11327      7.49732        -0.198314     -0.257107      0.611122
      1.86417     -0.43121      4.90400        -0.012862     -0.122808     -0.911359
      1.88458     -5.80665      7.37163         0.171858      0.150513     -0.028187
      2.01866     -1.26277     12.17390        -0.145502      0.045185     -0.055072
      2.13396     -0.92664      2.36373         0.232331     -0.141088     -0.968314
      3.39190      1.19636      3.44257         0.681146      0.462495     -0.358161
      3.69668      0.91510      6.66566         0.282481      0.251135      0.123121
      4.52391      3.41849      6.99921         0.010930      0.080355      0.031045
     -4.68679     -1.74685      8.19835         0.398983      0.306595     -0.047864
     -1.93172     -0.21899      8.24223        -0.397079     -0.148948      0.132381
     -1.92472     -0.27409     11.38828         0.062844     -0.215246     -0.263645
     -0.74455      5.08303      6.42126         0.046860      0.523341     -0.166592
     -0.63884      2.01252      6.51893         0.646581     -0.383851     -0.368720
     -0.59933      2.04470      3.38672         0.401772     -0.119216     -0.060018
      0.65548     -1.91973      8.24279         0.510260      0.295380     -0.094530
      0.70662     -1.90958     11.45012         0.082908      0.003796      0.067679
      0.88540     -4.96879      8.33274        -0.471781     -0.482903      0.317849
      2.05982      0.32184      3.37030        -0.406248     -1.046064      2.705417
      4.92677      1.90799      6.49569        -0.241531     -0.257642      0.067388
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75277481 eV

  ML energy  without entropy=     -316.75277481  ML energy(sigma->0) =     -316.75277481

      MLFF:  cpu time      0.0209: real time      0.0222
     LOOP+:  cpu time      0.0209: real time      0.0222
 Finite differences progress:
  Degree of freedom:  65/126
  Displacement:        2/  2
  Total:             130/252
  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

 
 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
 


--------------------------------------- Ionic step      132  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.57238   -22.76500   -12.99396    -5.34203    -1.67526     0.10619
  in kB     -23.04442   -45.33260   -25.87525   -10.63773    -3.33600     0.21145
  external pressure =      -31.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.42 kB
  Total+kin.   -23.044     -45.333     -25.875     -10.638      -3.336       0.211
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.159656     -0.861407     -1.503963
     -3.22917      2.43406      9.31778        -1.878406     -5.817665     -0.825171
      1.30435     -2.44263      4.67861        -0.172910     -0.171490     -0.038795
      0.37187     -2.35379      5.20558        -0.244245      0.393063      0.449739
      1.29827     -2.43113      3.60230         0.155186      0.206637     -0.285321
      2.15768     -2.84909      5.19020         0.392760      0.129748      0.357973
     -5.12978     -1.65336      9.76418         0.021473     -0.032482      0.038979
     -4.28329     -3.29170      7.86731        -0.076814     -0.034985     -0.008003
     -3.41999     -0.78117      7.91444         0.237573     -1.033701     -0.541743
     -1.79607      0.15428      9.82600         1.199233     -0.696491      0.406574
     -1.74916      1.38561      2.46678        -0.035954      0.013963     -0.029084
     -1.70967      1.12952      7.37283         0.063788      0.093568      0.060477
     -1.03999      1.90162      4.93680        -0.184243      0.064957      0.122330
     -0.85112      3.56971      6.97328        -0.265763     -0.041532      0.306999
     -0.83506     -1.35652      7.85285        -0.334561      0.291233     -0.017773
     -0.61020     -1.07006     11.90730        -0.016240      0.015989      0.087174
     -3.58018      1.17288      9.17691         0.460331      7.799130      1.222729
      0.69625     -3.47497      7.74305         0.013088     -0.021308     -0.228504
      0.75016      5.64972      6.69801         0.016428     -0.008829      0.000640
      0.78321      1.23474      3.10182        -0.430241      0.362658     -0.379779
      0.87286     -1.81622      9.84740        -0.095523     -0.032889     -0.030266
      0.87921      1.55685      6.76592        -0.380239      0.281406      0.176086
      1.46883     -4.91815      9.84039         0.112680      0.093079     -0.115408
      1.81578     -1.11327      7.49732        -0.198682     -0.247044      0.600870
      1.86417     -0.43121      4.90400        -0.019787     -0.104145     -0.891524
      1.88458     -5.80665      7.37163         0.171175      0.151446     -0.027445
      2.01866     -1.26277     12.17390        -0.145234      0.044885     -0.055385
      2.13396     -0.92664      2.36373         0.228656     -0.134892     -0.963080
      3.39190      1.19636      3.44257         0.678378      0.461363     -0.356348
      3.69668      0.91510      6.66566         0.277805      0.248034      0.121086
      4.52391      3.41849      6.99921         0.012057      0.078807      0.030337
     -4.68679     -1.74685      8.19835         0.398377      0.308285     -0.045348
     -1.93172     -0.21899      8.24223        -0.397156     -0.144404      0.132155
     -1.92472     -0.27409     11.38828         0.061729     -0.217488     -0.263405
     -0.74455      5.08303      6.42126         0.047265      0.503660     -0.161658
     -0.63884      2.01252      6.51893         0.613446     -0.338763     -0.338049
     -0.59933      2.04470      3.38672         0.401228     -0.115800     -0.067236
      0.65548     -1.91973      8.24279         0.503197      0.291009     -0.088036
      0.70662     -1.90958     11.45012         0.081464      0.003894      0.069502
      0.88540     -4.96879      8.33274        -0.469027     -0.483313      0.317365
      2.05982      0.32184      3.37030        -0.401115     -1.044733      2.693680
      4.92677      1.90799      6.49569        -0.241523     -0.253455      0.066630
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75844586 eV

  ML energy  without entropy=     -316.75844586  ML energy(sigma->0) =     -316.75844586

      MLFF:  cpu time      0.0206: real time      0.0223
     LOOP+:  cpu time      0.0206: real time      0.0223
 Finite differences progress:
  Degree of freedom:  66/126
  Displacement:        1/  2
  Total:             131/252
  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

 
 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
 


--------------------------------------- Ionic step      133  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.41868   -22.73643   -12.92967    -5.40933    -1.66065     0.20065
  in kB     -22.73835   -45.27571   -25.74723   -10.77175    -3.30689     0.39955
  external pressure =      -31.25 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.25 kB
  Total+kin.   -22.738     -45.276     -25.747     -10.772      -3.307       0.400
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.141906     -0.874593     -1.529296
     -3.22917      2.43406      9.31778        -1.879995     -5.817001     -0.824505
      1.30435     -2.44263      4.67861        -0.169500     -0.163255     -0.040509
      0.37187     -2.35379      5.20558        -0.245177      0.392165      0.449733
      1.29827     -2.43113      3.60230         0.154404      0.205262     -0.284851
      2.15768     -2.84909      5.19020         0.392042      0.128598      0.358249
     -5.12978     -1.65336      9.76418         0.021896     -0.031797      0.039681
     -4.28329     -3.29170      7.86731        -0.076512     -0.029185     -0.011431
     -3.41999     -0.78117      7.91444         0.239709     -1.031093     -0.542470
     -1.79607      0.15428      9.82600         1.201213     -0.695780      0.404857
     -1.74916      1.38561      2.46678        -0.039645      0.013591     -0.035834
     -1.70967      1.12952      7.37283         0.086523      0.098586      0.069977
     -1.03999      1.90162      4.93680        -0.223031      0.076526      0.091350
     -0.85112      3.56971      6.97328        -0.261521     -0.049622      0.320506
     -0.83506     -1.35652      7.85285        -0.332647      0.293807     -0.018158
     -0.61020     -1.07006     11.90730        -0.016368      0.015813      0.086528
     -3.58018      1.17288      9.17691         0.461029      7.798499      1.221764
      0.69625     -3.47497      7.74305         0.014521     -0.017770     -0.229308
      0.75016      5.64972      6.69801         0.017794     -0.008759      0.000252
      0.78321      1.23474      3.10182        -0.428168      0.361649     -0.384313
      0.87286     -1.81622      9.84740        -0.095261     -0.030994     -0.032955
      0.87921      1.55685      6.74592        -0.307447      0.272403      0.273823
      1.46883     -4.91815      9.84039         0.112043      0.093435     -0.115767
      1.81578     -1.11327      7.49732        -0.200432     -0.231969      0.604867
      1.86417     -0.43121      4.90400        -0.013740     -0.124859     -0.902196
      1.88458     -5.80665      7.37163         0.172537      0.151533     -0.028455
      2.01866     -1.26277     12.17390        -0.146077      0.046270     -0.056759
      2.13396     -0.92664      2.36373         0.230947     -0.137126     -0.966577
      3.39190      1.19636      3.44257         0.682430      0.463121     -0.358364
      3.69668      0.91510      6.66566         0.275231      0.247390      0.127728
      4.52391      3.41849      6.99921         0.010542      0.079584      0.030093
     -4.68679     -1.74685      8.19835         0.398115      0.301511     -0.044165
     -1.93172     -0.21899      8.24223        -0.403432     -0.151313      0.135276
     -1.92472     -0.27409     11.38828         0.060327     -0.217924     -0.261312
     -0.74455      5.08303      6.42126         0.045283      0.506453     -0.161938
     -0.63884      2.01252      6.51893         0.541056     -0.314467     -0.422100
     -0.59933      2.04470      3.38672         0.399822     -0.120179     -0.041310
      0.65548     -1.91973      8.24279         0.498877      0.282279     -0.084303
      0.70662     -1.90958     11.45012         0.081982      0.002836      0.071844
      0.88540     -4.96879      8.33274        -0.473014     -0.486558      0.318865
      2.05982      0.32184      3.37030        -0.408891     -1.043254      2.702519
      4.92677      1.90799      6.49569        -0.235558     -0.253814      0.068962
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75394340 eV

  ML energy  without entropy=     -316.75394340  ML energy(sigma->0) =     -316.75394340

      MLFF:  cpu time      0.0210: real time      0.0222
     LOOP+:  cpu time      0.0210: real time      0.0222
 Finite differences progress:
  Degree of freedom:  66/126
  Displacement:        2/  2
  Total:             132/252
  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

 
 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
 


--------------------------------------- Ionic step      134  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.58170   -22.76416   -13.20175    -5.39878    -1.66861     0.13481
  in kB     -23.06297   -45.33092   -26.28903   -10.75074    -3.32275     0.26845
  external pressure =      -31.56 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.56 kB
  Total+kin.   -23.063     -45.331     -26.289     -10.751      -3.323       0.268
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.158533     -0.871484     -1.518112
     -3.22917      2.43406      9.31778        -1.879277     -5.817455     -0.824946
      1.30435     -2.44263      4.67861        -0.171629     -0.168785     -0.039900
      0.37187     -2.35379      5.20558        -0.244495      0.392532      0.449814
      1.29827     -2.43113      3.60230         0.154756      0.205847     -0.284876
      2.15768     -2.84909      5.19020         0.392333      0.129295      0.358038
     -5.12978     -1.65336      9.76418         0.021630     -0.031755      0.039838
     -4.28329     -3.29170      7.86731        -0.076161     -0.031397     -0.008681
     -3.41999     -0.78117      7.91444         0.238872     -1.032274     -0.542012
     -1.79607      0.15428      9.82600         1.200463     -0.696683      0.405081
     -1.74916      1.38561      2.46678        -0.037633      0.012354     -0.017473
     -1.70967      1.12952      7.37283         0.075476      0.095860      0.065339
     -1.03999      1.90162      4.93680        -0.202124      0.070746      0.108770
     -0.85112      3.56971      6.97328        -0.263333     -0.045254      0.313950
     -0.83506     -1.35652      7.85285        -0.332385      0.291160     -0.018090
     -0.61020     -1.07006     11.90730        -0.015432      0.014209      0.086479
     -3.58018      1.17288      9.17691         0.460751      7.798715      1.222263
      0.69625     -3.47497      7.74305         0.008253     -0.023597     -0.225124
      0.75016      5.64972      6.69801         0.016695     -0.009311      0.000440
      0.78321      1.23474      3.10182        -0.424481      0.361037     -0.381098
      0.87286     -1.81622      9.84740        -0.096439     -0.032509     -0.031817
      0.87921      1.55685      6.75592        -0.341080      0.276407      0.225523
      1.47883     -4.91815      9.84039        -0.003102      0.084562     -0.138298
      1.81578     -1.11327      7.49732        -0.199183     -0.238626      0.602310
      1.86417     -0.43121      4.90400        -0.014535     -0.111640     -0.897387
      1.88458     -5.80665      7.37163         0.168335      0.147587     -0.037997
      2.01866     -1.26277     12.17390        -0.146822      0.044635     -0.056211
      2.13396     -0.92664      2.36373         0.231081     -0.133212     -0.963000
      3.39190      1.19636      3.44257         0.697914      0.473672     -0.341968
      3.69668      0.91510      6.66566         0.286085      0.256211      0.108966
      4.52391      3.41849      6.99921         0.006351      0.072689      0.024816
     -4.68679     -1.74685      8.19835         0.398666      0.303723     -0.045269
     -1.93172     -0.21899      8.24223        -0.401157     -0.147062      0.133829
     -1.92472     -0.27409     11.38828         0.060461     -0.214910     -0.261160
     -0.74455      5.08303      6.42126         0.046895      0.503648     -0.163183
     -0.63884      2.01252      6.51893         0.574937     -0.326029     -0.381210
     -0.59933      2.04470      3.38672         0.394788     -0.118802     -0.058358
      0.65548     -1.91973      8.24279         0.501446      0.290801     -0.084102
      0.70662     -1.90958     11.45012         0.083452      0.008425      0.068983
      0.88540     -4.96879      8.33274        -0.409861     -0.483642      0.398273
      2.05982      0.32184      3.37030        -0.416279     -1.050055      2.699096
      4.92677      1.90799      6.49569        -0.185701     -0.249633      0.008465
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75698621 eV

  ML energy  without entropy=     -316.75698621  ML energy(sigma->0) =     -316.75698621

      MLFF:  cpu time      0.0209: real time      0.0226
     LOOP+:  cpu time      0.0209: real time      0.0226
 Finite differences progress:
  Degree of freedom:  67/126
  Displacement:        1/  2
  Total:             133/252
  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

 
 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
 


--------------------------------------- Ionic step      135  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.40975   -22.73617   -12.71757    -5.35339    -1.66733     0.17263
  in kB     -22.72056   -45.27518   -25.32486   -10.66036    -3.32020     0.34377
  external pressure =      -31.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.11 kB
  Total+kin.   -22.721     -45.275     -25.325     -10.660      -3.320       0.344
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.142407     -0.865263     -1.515291
     -3.22917      2.43406      9.31778        -1.879124     -5.817209     -0.824752
      1.30435     -2.44263      4.67861        -0.170795     -0.165965     -0.039417
      0.37187     -2.35379      5.20558        -0.244924      0.392716      0.449671
      1.29827     -2.43113      3.60230         0.154830      0.206047     -0.285300
      2.15768     -2.84909      5.19020         0.392473      0.129067      0.358200
     -5.12978     -1.65336      9.76418         0.021737     -0.032514      0.038802
     -4.28329     -3.29170      7.86731        -0.077181     -0.032798     -0.010751
     -3.41999     -0.78117      7.91444         0.238402     -1.032531     -0.542200
     -1.79607      0.15428      9.82600         1.199989     -0.695586      0.406403
     -1.74916      1.38561      2.46678        -0.038015      0.015146     -0.047418
     -1.70967      1.12952      7.37283         0.074805      0.096264      0.065202
     -1.03999      1.90162      4.93680        -0.204866      0.070685      0.104942
     -0.85112      3.56971      6.97328        -0.263977     -0.045832      0.313559
     -0.83506     -1.35652      7.85285        -0.334806      0.293838     -0.017824
     -0.61020     -1.07006     11.90730        -0.017187      0.017583      0.087219
     -3.58018      1.17288      9.17691         0.460608      7.798915      1.222244
      0.69625     -3.47497      7.74305         0.019365     -0.015515     -0.232708
      0.75016      5.64972      6.69801         0.017563     -0.008245      0.000456
      0.78321      1.23474      3.10182        -0.433931      0.363270     -0.382970
      0.87286     -1.81622      9.84740        -0.094361     -0.031399     -0.031386
      0.87921      1.55685      6.75592        -0.346430      0.277673      0.224886
      1.45883     -4.91815      9.84039         0.226684      0.102175     -0.092342
      1.81578     -1.11327      7.49732        -0.199972     -0.240394      0.603472
      1.86417     -0.43121      4.90400        -0.019074     -0.117190     -0.896279
      1.88458     -5.80665      7.37163         0.175362      0.155417     -0.017885
      2.01866     -1.26277     12.17390        -0.144509      0.046511     -0.055944
      2.13396     -0.92664      2.36373         0.228513     -0.138768     -0.966630
      3.39190      1.19636      3.44257         0.662674      0.450675     -0.372994
      3.69668      0.91510      6.66566         0.266911      0.239114      0.140019
      4.52391      3.41849      6.99921         0.016266      0.085702      0.035627
     -4.68679     -1.74685      8.19835         0.397845      0.306079     -0.044227
     -1.93172     -0.21899      8.24223        -0.399447     -0.148564      0.133527
     -1.92472     -0.27409     11.38828         0.061592     -0.220588     -0.263612
     -0.74455      5.08303      6.42126         0.045616      0.506355     -0.160386
     -0.63884      2.01252      6.51893         0.578578     -0.326925     -0.379570
     -0.59933      2.04470      3.38672         0.406322     -0.117124     -0.050076
      0.65548     -1.91973      8.24279         0.500691      0.282628     -0.088287
      0.70662     -1.90958     11.45012         0.080026     -0.001599      0.072374
      0.88540     -4.96879      8.33274        -0.531416     -0.486205      0.236848
      2.05982      0.32184      3.37030        -0.393712     -1.037997      2.697053
      4.92677      1.90799      6.49569        -0.290716     -0.257648      0.127744
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75474273 eV

  ML energy  without entropy=     -316.75474273  ML energy(sigma->0) =     -316.75474273

      MLFF:  cpu time      0.0209: real time      0.0222
     LOOP+:  cpu time      0.0209: real time      0.0222
 Finite differences progress:
  Degree of freedom:  67/126
  Displacement:        2/  2
  Total:             134/252
  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

 
 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
 


--------------------------------------- Ionic step      136  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.51942   -22.74059   -12.99420    -5.40602    -1.66882     0.15427
  in kB     -22.93895   -45.28399   -25.87573   -10.76517    -3.32317     0.30720
  external pressure =      -31.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.37 kB
  Total+kin.   -22.939     -45.284     -25.876     -10.765      -3.323       0.307
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.156132     -0.871457     -1.516124
     -3.22917      2.43406      9.31778        -1.879277     -5.817052     -0.824764
      1.30435     -2.44263      4.67861        -0.171698     -0.168077     -0.039265
      0.37187     -2.35379      5.20558        -0.244692      0.392759      0.449594
      1.29827     -2.43113      3.60230         0.154759      0.205812     -0.284844
      2.15768     -2.84909      5.19020         0.392436      0.129195      0.358066
     -5.12978     -1.65336      9.76418         0.022034     -0.031793      0.040177
     -4.28329     -3.29170      7.86731        -0.076589     -0.033321     -0.008949
     -3.41999     -0.78117      7.91444         0.238834     -1.031970     -0.541830
     -1.79607      0.15428      9.82600         1.199396     -0.695027      0.407846
     -1.74916      1.38561      2.46678        -0.041632      0.008444     -0.040002
     -1.70967      1.12952      7.37283         0.074936      0.096331      0.065288
     -1.03999      1.90162      4.93680        -0.203508      0.070241      0.105539
     -0.85112      3.56971      6.97328        -0.263429     -0.045083      0.313898
     -0.83506     -1.35652      7.85285        -0.336070      0.295232     -0.018527
     -0.61020     -1.07006     11.90730        -0.019460      0.019184      0.087619
     -3.58018      1.17288      9.17691         0.460618      7.798676      1.222188
      0.69625     -3.47497      7.74305         0.008338     -0.012834     -0.245657
      0.75016      5.64972      6.69801         0.017647     -0.007492      0.001227
      0.78321      1.23474      3.10182        -0.428316      0.361839     -0.381986
      0.87286     -1.81622      9.84740        -0.097076     -0.026714     -0.031559
      0.87921      1.55685      6.75592        -0.342385      0.276806      0.225028
      1.46883     -4.90815      9.84039         0.103170      0.036554     -0.113882
      1.81578     -1.11327      7.49732        -0.196934     -0.235568      0.600689
      1.86417     -0.43121      4.90400        -0.015389     -0.112963     -0.897428
      1.88458     -5.80665      7.37163         0.170525      0.151805     -0.015904
      2.01866     -1.26277     12.17390        -0.144083      0.046966     -0.054634
      2.13396     -0.92664      2.36373         0.230140     -0.134781     -0.964229
      3.39190      1.19636      3.44257         0.691384      0.461117     -0.349910
      3.69668      0.91510      6.66566         0.289870      0.247130      0.112991
      4.52391      3.41849      6.99921         0.005782      0.085319      0.045631
     -4.68679     -1.74685      8.19835         0.396168      0.304557     -0.046910
     -1.93172     -0.21899      8.24223        -0.398522     -0.149428      0.132693
     -1.92472     -0.27409     11.38828         0.064094     -0.224720     -0.266015
     -0.74455      5.08303      6.42126         0.045680      0.503465     -0.162919
     -0.63884      2.01252      6.51893         0.576234     -0.326392     -0.380278
     -0.59933      2.04470      3.38672         0.402374     -0.114958     -0.052918
      0.65548     -1.91973      8.24279         0.501376      0.276420     -0.083151
      0.70662     -1.90958     11.45012         0.083068     -0.006780      0.067606
      0.88540     -4.96879      8.33274        -0.469018     -0.452481      0.324084
      2.05982      0.32184      3.37030        -0.409165     -1.046897      2.698324
      4.92677      1.90799      6.49569        -0.235486     -0.222062      0.063196
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75708842 eV

  ML energy  without entropy=     -316.75708842  ML energy(sigma->0) =     -316.75708842

      MLFF:  cpu time      0.0207: real time      0.0219
     LOOP+:  cpu time      0.0207: real time      0.0219
 Finite differences progress:
  Degree of freedom:  68/126
  Displacement:        1/  2
  Total:             135/252
  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

 
 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
 


--------------------------------------- Ionic step      137  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.46970   -22.76114   -12.93167    -5.34678    -1.66718     0.15272
  in kB     -22.83995   -45.32491   -25.75120   -10.64719    -3.31990     0.30411
  external pressure =      -31.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.31 kB
  Total+kin.   -22.840     -45.325     -25.751     -10.647      -3.320       0.304
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.144815     -0.865254     -1.517300
     -3.22917      2.43406      9.31778        -1.879119     -5.817614     -0.824926
      1.30435     -2.44263      4.67861        -0.170728     -0.166688     -0.040057
      0.37187     -2.35379      5.20558        -0.244724      0.392493      0.449905
      1.29827     -2.43113      3.60230         0.154827      0.206083     -0.285329
      2.15768     -2.84909      5.19020         0.392365      0.129169      0.358177
     -5.12978     -1.65336      9.76418         0.021331     -0.032477      0.038462
     -4.28329     -3.29170      7.86731        -0.076752     -0.030872     -0.010491
     -3.41999     -0.78117      7.91444         0.238442     -1.032840     -0.542386
     -1.79607      0.15428      9.82600         1.201065     -0.697256      0.403631
     -1.74916      1.38561      2.46678        -0.033965      0.019111     -0.024925
     -1.70967      1.12952      7.37283         0.075347      0.095792      0.065253
     -1.03999      1.90162      4.93680        -0.203475      0.071187      0.108177
     -0.85112      3.56971      6.97328        -0.263881     -0.046003      0.313610
     -0.83506     -1.35652      7.85285        -0.331117      0.289774     -0.017404
     -0.61020     -1.07006     11.90730        -0.013156      0.012611      0.086095
     -3.58018      1.17288      9.17691         0.460736      7.798953      1.222315
      0.69625     -3.47497      7.74305         0.019222     -0.026263     -0.212338
      0.75016      5.64972      6.69801         0.016608     -0.010052     -0.000329
      0.78321      1.23474      3.10182        -0.430080      0.362462     -0.382086
      0.87286     -1.81622      9.84740        -0.093757     -0.037075     -0.031659
      0.87921      1.55685      6.75592        -0.345134      0.277279      0.225383
      1.46883     -4.92815      9.84039         0.120783      0.149533     -0.117454
      1.81578     -1.11327      7.49732        -0.202207     -0.243444      0.605075
      1.86417     -0.43121      4.90400        -0.018205     -0.115844     -0.896249
      1.88458     -5.80665      7.37163         0.173216      0.151224     -0.040075
      2.01866     -1.26277     12.17390        -0.147246      0.044191     -0.057515
      2.13396     -0.92664      2.36373         0.229456     -0.137185     -0.965402
      3.39190      1.19636      3.44257         0.669400      0.463453     -0.364797
      3.69668      0.91510      6.66566         0.263145      0.248361      0.135859
      4.52391      3.41849      6.99921         0.016744      0.073074      0.014958
     -4.68679     -1.74685      8.19835         0.400347      0.305243     -0.042582
     -1.93172     -0.21899      8.24223        -0.402087     -0.146190      0.134675
     -1.92472     -0.27409     11.38828         0.057955     -0.210742     -0.258727
     -0.74455      5.08303      6.42126         0.046849      0.506528     -0.160656
     -0.63884      2.01252      6.51893         0.577272     -0.326557     -0.380501
     -0.59933      2.04470      3.38672         0.398685     -0.120962     -0.055526
      0.65548     -1.91973      8.24279         0.500761      0.296958     -0.089145
      0.70662     -1.90958     11.45012         0.080407      0.013576      0.073667
      0.88540     -4.96879      8.33274        -0.472469     -0.517374      0.313443
      2.05982      0.32184      3.37030        -0.400865     -1.041174      2.697851
      4.92677      1.90799      6.49569        -0.241184     -0.285189      0.071322
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75522465 eV

  ML energy  without entropy=     -316.75522465  ML energy(sigma->0) =     -316.75522465

      MLFF:  cpu time      0.0214: real time      0.0218
     LOOP+:  cpu time      0.0214: real time      0.0218
 Finite differences progress:
  Degree of freedom:  68/126
  Displacement:        2/  2
  Total:             136/252
  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

 
 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
 


--------------------------------------- Ionic step      138  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.51993   -22.74550   -12.96510    -5.38292    -1.68206    -0.13987
  in kB     -22.93996   -45.29376   -25.81777   -10.71916    -3.34953    -0.27852
  external pressure =      -31.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.35 kB
  Total+kin.   -22.940     -45.294     -25.818     -10.719      -3.350      -0.279
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.137878     -0.862115     -1.514632
     -3.22917      2.43406      9.31778        -1.879605     -5.817176     -0.826310
      1.30435     -2.44263      4.67861        -0.171177     -0.166985     -0.040143
      0.37187     -2.35379      5.20558        -0.244574      0.392802      0.449665
      1.29827     -2.43113      3.60230         0.154753      0.205969     -0.285094
      2.15768     -2.84909      5.19020         0.392406      0.129311      0.357812
     -5.12978     -1.65336      9.76418         0.022169     -0.031234      0.040424
     -4.28329     -3.29170      7.86731        -0.073288     -0.027704     -0.008535
     -3.41999     -0.78117      7.91444         0.239413     -1.031887     -0.541709
     -1.79607      0.15428      9.82600         1.199406     -0.694243      0.411912
     -1.74916      1.38561      2.46678        -0.017769      0.010917      0.005547
     -1.70967      1.12952      7.37283         0.074964      0.095584      0.066044
     -1.03999      1.90162      4.93680        -0.201647      0.071712      0.113765
     -0.85112      3.56971      6.97328        -0.263624     -0.044518      0.314304
     -0.83506     -1.35652      7.85285        -0.330541      0.288210     -0.018253
     -0.61020     -1.07006     11.90730        -0.022297      0.023933      0.086721
     -3.58018      1.17288      9.17691         0.460642      7.798691      1.222362
      0.69625     -3.47497      7.74305         0.024111     -0.047529     -0.208410
      0.75016      5.64972      6.69801         0.019504     -0.003454      0.001951
      0.78321      1.23474      3.10182        -0.419386      0.360517     -0.380960
      0.87286     -1.81622      9.84740        -0.095585     -0.032185     -0.037578
      0.87921      1.55685      6.75592        -0.346997      0.277434      0.225389
      1.46883     -4.91815      9.85039         0.094990      0.095582     -0.676498
      1.81578     -1.11327      7.49732        -0.203880     -0.246922      0.604387
      1.86417     -0.43121      4.90400        -0.016160     -0.114239     -0.900558
      1.88458     -5.80665      7.37163         0.165673      0.173385      0.007094
      2.01866     -1.26277     12.17390        -0.143728      0.049086     -0.055572
      2.13396     -0.92664      2.36373         0.231917     -0.133196     -0.963467
      3.39190      1.19636      3.44257         0.707902      0.474811     -0.349497
      3.69668      0.91510      6.66566         0.249817      0.233972      0.136620
      4.52391      3.41849      6.99921         0.001156      0.105775      0.048247
     -4.68679     -1.74685      8.19835         0.395922      0.301259     -0.046610
     -1.93172     -0.21899      8.24223        -0.401489     -0.146907      0.131826
     -1.92472     -0.27409     11.38828         0.066001     -0.238163     -0.272410
     -0.74455      5.08303      6.42126         0.044811      0.502117     -0.163331
     -0.63884      2.01252      6.51893         0.577291     -0.326817     -0.382891
     -0.59933      2.04470      3.38672         0.380869     -0.125674     -0.066279
      0.65548     -1.91973      8.24279         0.501442      0.308172     -0.078802
      0.70662     -1.90958     11.45012         0.082610     -0.017483      0.077339
      0.88540     -4.96879      8.33274        -0.398228     -0.481119      0.539955
      2.05982      0.32184      3.37030        -0.419944     -1.050751      2.700295
      4.92677      1.90799      6.49569        -0.299972     -0.258937      0.275883
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75247854 eV

  ML energy  without entropy=     -316.75247854  ML energy(sigma->0) =     -316.75247854

      MLFF:  cpu time      0.0198: real time      0.0451
     LOOP+:  cpu time      0.0198: real time      0.0451
 Finite differences progress:
  Degree of freedom:  69/126
  Displacement:        1/  2
  Total:             137/252
  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

 
 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
 


--------------------------------------- Ionic step      139  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.46233   -22.75464   -12.92419    -5.36947    -1.65401     0.44832
  in kB     -22.82527   -45.31196   -25.73631   -10.69239    -3.29368     0.89275
  external pressure =      -31.29 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.29 kB
  Total+kin.   -22.825     -45.312     -25.736     -10.692      -3.294       0.893
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  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        -0.163021     -0.874599     -1.518787
     -3.22917      2.43406      9.31778        -1.878791     -5.817503     -0.823358
      1.30435     -2.44263      4.67861        -0.171247     -0.167785     -0.039152
      0.37187     -2.35379      5.20558        -0.244843      0.392443      0.449822
      1.29827     -2.43113      3.60230         0.154833      0.205925     -0.285074
      2.15768     -2.84909      5.19020         0.392391      0.129056      0.358412
     -5.12978     -1.65336      9.76418         0.021194     -0.033037      0.038217
     -4.28329     -3.29170      7.86731        -0.080024     -0.036465     -0.010902
     -3.41999     -0.78117      7.91444         0.237862     -1.032919     -0.542512
     -1.79607      0.15428      9.82600         1.201051     -0.698030      0.399544
     -1.74916      1.38561      2.46678        -0.057524      0.016445     -0.069879
     -1.70967      1.12952      7.37283         0.075320      0.096539      0.064497
     -1.03999      1.90162      4.93680        -0.205316      0.069707      0.099982
     -0.85112      3.56971      6.97328        -0.263687     -0.046569      0.313212
     -0.83506     -1.35652      7.85285        -0.336652      0.296810     -0.017664
     -0.61020     -1.07006     11.90730        -0.010304      0.007861      0.086978
     -3.58018      1.17288      9.17691         0.460713      7.798943      1.222140
      0.69625     -3.47497      7.74305         0.003381      0.008654     -0.249523
      0.75016      5.64972      6.69801         0.014725     -0.014163     -0.001073
      0.78321      1.23474      3.10182        -0.438986      0.363782     -0.383108
      0.87286     -1.81622      9.84740        -0.095175     -0.031731     -0.025627
      0.87921      1.55685      6.75592        -0.340536      0.276653      0.225030
      1.46883     -4.91815      9.83039         0.140950      0.092008      0.445508
      1.81578     -1.11327      7.49732        -0.195265     -0.232102      0.601404
      1.86417     -0.43121      4.90400        -0.017429     -0.114580     -0.893123
      1.88458     -5.80665      7.37163         0.178142      0.129310     -0.063513
      2.01866     -1.26277     12.17390        -0.147590      0.042080     -0.056587
      2.13396     -0.92664      2.36373         0.227682     -0.138774     -0.966165
      3.39190      1.19636      3.44257         0.652925      0.449686     -0.365076
      3.69668      0.91510      6.66566         0.303074      0.261367      0.112130
      4.52391      3.41849      6.99921         0.021305      0.052815      0.012275
     -4.68679     -1.74685      8.19835         0.400586      0.308527     -0.042878
     -1.93172     -0.21899      8.24223        -0.399112     -0.148721      0.135558
     -1.92472     -0.27409     11.38828         0.056022     -0.197174     -0.252261
     -0.74455      5.08303      6.42126         0.047737      0.507898     -0.160236
     -0.63884      2.01252      6.51893         0.576217     -0.326134     -0.377914
     -0.59933      2.04470      3.38672         0.420079     -0.110286     -0.042243
      0.65548     -1.91973      8.24279         0.500653      0.265159     -0.093649
      0.70662     -1.90958     11.45012         0.080811      0.024212      0.064071
      0.88540     -4.96879      8.33274        -0.549986     -0.489225      0.082290
      2.05982      0.32184      3.37030        -0.390077     -1.037297      2.695872
      4.92677      1.90799      6.49569        -0.182089     -0.248790     -0.126637
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75478973 eV

  ML energy  without entropy=     -316.75478973  ML energy(sigma->0) =     -316.75478973

      MLFF:  cpu time      0.0212: real time      0.0221
     LOOP+:  cpu time      0.0212: real time      0.0221
 Finite differences progress:
  Degree of freedom:  69/126
  Displacement:        2/  2
  Total:             138/252
  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

 
 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
 


--------------------------------------- Ionic step      140  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.75238   -22.79746   -13.02229    -5.51195    -1.61331     0.27973
  in kB     -23.40284   -45.39724   -25.93167   -10.97610    -3.21263     0.55704
  external pressure =      -31.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.58 kB
  Total+kin.   -23.403     -45.397     -25.932     -10.976      -3.213       0.557
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.132022     -0.844667     -1.527900
     -3.22917      2.43406      9.31778        -1.879377     -5.816133     -0.824300
      1.30435     -2.44263      4.67861        -0.169299     -0.165987     -0.037858
      0.37187     -2.35379      5.20558        -0.245734      0.392305      0.449334
      1.29827     -2.43113      3.60230         0.154356      0.206035     -0.285592
      2.15768     -2.84909      5.19020         0.392478      0.129348      0.358040
     -5.12978     -1.65336      9.76418         0.022099     -0.032157      0.039003
     -4.28329     -3.29170      7.86731        -0.076195     -0.031793     -0.009405
     -3.41999     -0.78117      7.91444         0.244018     -1.032979     -0.541943
     -1.79607      0.15428      9.82600         1.202112     -0.698781      0.401551
     -1.74916      1.38561      2.46678        -0.035119      0.014958     -0.031479
     -1.70967      1.12952      7.37283         0.075808      0.092765      0.066324
     -1.03999      1.90162      4.93680        -0.203312      0.070815      0.108044
     -0.85112      3.56971      6.97328        -0.263215     -0.046609      0.313667
     -0.83506     -1.35652      7.85285        -0.300370      0.289750     -0.027777
     -0.61020     -1.07006     11.90730        -0.015324      0.015378      0.085343
     -3.58018      1.17288      9.17691         0.460954      7.798810      1.222200
      0.69625     -3.47497      7.74305         0.011441     -0.003538     -0.232863
      0.75016      5.64972      6.69801         0.017635     -0.008740     -0.000227
      0.78321      1.23474      3.10182        -0.429123      0.362594     -0.382165
      0.87286     -1.81622      9.84740        -0.097235     -0.028648     -0.045222
      0.87921      1.55685      6.75592        -0.347279      0.275798      0.226086
      1.46883     -4.91815      9.84039         0.112753      0.095901     -0.119907
      1.82578     -1.11327      7.49732        -0.419628     -0.394781      0.735146
      1.86417     -0.43121      4.90400        -0.021361     -0.114027     -0.905653
      1.88458     -5.80665      7.37163         0.170623      0.152839     -0.027955
      2.01866     -1.26277     12.17390        -0.146960      0.044896     -0.057392
      2.13396     -0.92664      2.36373         0.229633     -0.136012     -0.965351
      3.39190      1.19636      3.44257         0.682039      0.464903     -0.358430
      3.69668      0.91510      6.66566         0.288053      0.261868      0.118799
      4.52391      3.41849      6.99921         0.012064      0.083728      0.029068
     -4.68679     -1.74685      8.19835         0.396261      0.304016     -0.044340
     -1.93172     -0.21899      8.24223        -0.412265     -0.133807      0.137416
     -1.92472     -0.27409     11.38828         0.059947     -0.217736     -0.259799
     -0.74455      5.08303      6.42126         0.046009      0.506050     -0.161463
     -0.63884      2.01252      6.51893         0.575463     -0.324775     -0.381837
     -0.59933      2.04470      3.38672         0.399044     -0.118647     -0.056142
      0.65548     -1.91973      8.24279         0.678179      0.383926     -0.176378
      0.70662     -1.90958     11.45012         0.082192      0.002793      0.078949
      0.88540     -4.96879      8.33274        -0.468454     -0.493742      0.322423
      2.05982      0.32184      3.37030        -0.405471     -1.045518      2.700393
      4.92677      1.90799      6.49569        -0.245419     -0.260401      0.069590
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75333781 eV

  ML energy  without entropy=     -316.75333781  ML energy(sigma->0) =     -316.75333781

      MLFF:  cpu time      0.0212: real time      0.0216
     LOOP+:  cpu time      0.0212: real time      0.0216
 Finite differences progress:
  Degree of freedom:  70/126
  Displacement:        1/  2
  Total:             139/252
  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

 
 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
 


--------------------------------------- Ionic step      141  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.23351   -22.69972   -12.89725    -5.23668    -1.72661     0.02384
  in kB     -22.36961   -45.20261   -25.68266   -10.42795    -3.43825     0.04748
  external pressure =      -31.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.08 kB
  Total+kin.   -22.370     -45.203     -25.683     -10.428      -3.438       0.047
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.169235     -0.892648     -1.505290
     -3.22917      2.43406      9.31778        -1.879019     -5.818532     -0.825392
      1.30435     -2.44263      4.67861        -0.173132     -0.168828     -0.041461
      0.37187     -2.35379      5.20558        -0.243697      0.392948      0.450114
      1.29827     -2.43113      3.60230         0.155235      0.205875     -0.284578
      2.15768     -2.84909      5.19020         0.392313      0.129013      0.358199
     -5.12978     -1.65336      9.76418         0.021262     -0.032113      0.039643
     -4.28329     -3.29170      7.86731        -0.077123     -0.032379     -0.010027
     -3.41999     -0.78117      7.91444         0.233267     -1.031833     -0.542267
     -1.79607      0.15428      9.82600         1.198333     -0.693472      0.409920
     -1.74916      1.38561      2.46678        -0.040448      0.012607     -0.033440
     -1.70967      1.12952      7.37283         0.074495      0.099363      0.064218
     -1.03999      1.90162      4.93680        -0.203647      0.070614      0.105712
     -0.85112      3.56971      6.97328        -0.264078     -0.044496      0.313837
     -0.83506     -1.35652      7.85285        -0.367271      0.295132     -0.007959
     -0.61020     -1.07006     11.90730        -0.017271      0.016410      0.088333
     -3.58018      1.17288      9.17691         0.460418      7.798819      1.222305
      0.69625     -3.47497      7.74305         0.016203     -0.035433     -0.224885
      0.75016      5.64972      6.69801         0.016606     -0.008830      0.001123
      0.78321      1.23474      3.10182        -0.429250      0.361696     -0.381884
      0.87286     -1.81622      9.84740        -0.093496     -0.035266     -0.018113
      0.87921      1.55685      6.75592        -0.340164      0.278198      0.224335
      1.46883     -4.91815      9.84039         0.111964      0.090628     -0.111292
      1.80578     -1.11327      7.49732         0.026619     -0.077834      0.465044
      1.86417     -0.43121      4.90400        -0.012270     -0.114781     -0.887861
      1.88458     -5.80665      7.37163         0.173081      0.150155     -0.027942
      2.01866     -1.26277     12.17390        -0.144368      0.046259     -0.054771
      2.13396     -0.92664      2.36373         0.229951     -0.135968     -0.964265
      3.39190      1.19636      3.44257         0.678758      0.459595     -0.356260
      3.69668      0.91510      6.66566         0.265052      0.233654      0.129969
      4.52391      3.41849      6.99921         0.010537      0.074715      0.031337
     -4.68679     -1.74685      8.19835         0.400261      0.305786     -0.045154
     -1.93172     -0.21899      8.24223        -0.388398     -0.161830      0.129943
     -1.92472     -0.27409     11.38828         0.062086     -0.217685     -0.264924
     -0.74455      5.08303      6.42126         0.046525      0.503944     -0.162120
     -0.63884      2.01252      6.51893         0.577938     -0.328133     -0.378951
     -0.59933      2.04470      3.38672         0.401924     -0.117315     -0.052357
      0.65548     -1.91973      8.24279         0.318456      0.183669      0.009069
      0.70662     -1.90958     11.45012         0.081275      0.003913      0.062519
      0.88540     -4.96879      8.33274        -0.473546     -0.476226      0.313861
      2.05982      0.32184      3.37030        -0.404495     -1.042492      2.695701
      4.92677      1.90799      6.49569        -0.231654     -0.246897      0.066014
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75730882 eV

  ML energy  without entropy=     -316.75730882  ML energy(sigma->0) =     -316.75730882

      MLFF:  cpu time      0.0214: real time      0.0218
     LOOP+:  cpu time      0.0214: real time      0.0218
 Finite differences progress:
  Degree of freedom:  70/126
  Displacement:        2/  2
  Total:             140/252
  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

 
 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
 


--------------------------------------- Ionic step      142  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.63224   -22.62456   -12.92887    -5.47513    -1.73713     0.21991
  in kB     -23.16362   -45.05293   -25.74562   -10.90278    -3.45921     0.43792
  external pressure =      -31.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.32 kB
  Total+kin.   -23.164     -45.053     -25.746     -10.903      -3.459       0.438
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.125049     -0.712306     -1.593509
     -3.22917      2.43406      9.31778        -1.878767     -5.817149     -0.825023
      1.30435     -2.44263      4.67861        -0.170224     -0.163741     -0.038282
      0.37187     -2.35379      5.20558        -0.245390      0.392761      0.448851
      1.29827     -2.43113      3.60230         0.155073      0.205805     -0.285045
      2.15768     -2.84909      5.19020         0.392852      0.128766      0.356447
     -5.12978     -1.65336      9.76418         0.021572     -0.031863      0.038833
     -4.28329     -3.29170      7.86731        -0.076688     -0.031461     -0.010490
     -3.41999     -0.78117      7.91444         0.239384     -1.032864     -0.542024
     -1.79607      0.15428      9.82600         1.200439     -0.696611      0.405888
     -1.74916      1.38561      2.46678        -0.034869      0.014406     -0.032040
     -1.70967      1.12952      7.37283         0.072434      0.094086      0.066828
     -1.03999      1.90162      4.93680        -0.205590      0.071086      0.104126
     -0.85112      3.56971      6.97328        -0.266492     -0.042077      0.314132
     -0.83506     -1.35652      7.85285        -0.326613      0.281885     -0.018823
     -0.61020     -1.07006     11.90730        -0.015220      0.016105      0.085335
     -3.58018      1.17288      9.17691         0.460729      7.799146      1.222655
      0.69625     -3.47497      7.74305         0.029796      0.018968     -0.237849
      0.75016      5.64972      6.69801         0.017461     -0.007613      0.000474
      0.78321      1.23474      3.10182        -0.429061      0.362759     -0.383063
      0.87286     -1.81622      9.84740        -0.089492     -0.034779     -0.049198
      0.87921      1.55685      6.75592        -0.357110      0.294610      0.217627
      1.46883     -4.91815      9.84039         0.113245      0.097201     -0.123002
      1.81578     -1.10327      7.49732        -0.357050     -0.540854      0.786572
      1.86417     -0.43121      4.90400        -0.016913     -0.118547     -0.911343
      1.88458     -5.80665      7.37163         0.170358      0.156008     -0.026785
      2.01866     -1.26277     12.17390        -0.146523      0.045047     -0.057877
      2.13396     -0.92664      2.36373         0.229909     -0.136238     -0.965885
      3.39190      1.19636      3.44257         0.684977      0.467814     -0.359003
      3.69668      0.91510      6.66566         0.290373      0.257756      0.118045
      4.52391      3.41849      6.99921         0.012560      0.083474      0.028867
     -4.68679     -1.74685      8.19835         0.398703      0.304923     -0.043811
     -1.93172     -0.21899      8.24223        -0.402224     -0.142598      0.133163
     -1.92472     -0.27409     11.38828         0.060899     -0.220387     -0.263688
     -0.74455      5.08303      6.42126         0.046602      0.503158     -0.161308
     -0.63884      2.01252      6.51893         0.591535     -0.329911     -0.379070
     -0.59933      2.04470      3.38672         0.400043     -0.119147     -0.052238
      0.65548     -1.91973      8.24279         0.597482      0.391046     -0.147397
      0.70662     -1.90958     11.45012         0.081032      0.002178      0.079013
      0.88540     -4.96879      8.33274        -0.469128     -0.503584      0.325942
      2.05982      0.32184      3.37030        -0.407521     -1.046687      2.702318
      4.92677      1.90799      6.49569        -0.247533     -0.260572      0.071637
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75254172 eV

  ML energy  without entropy=     -316.75254172  ML energy(sigma->0) =     -316.75254172

      MLFF:  cpu time      0.0255: real time      0.0259
     LOOP+:  cpu time      0.0255: real time      0.0259
 Finite differences progress:
  Degree of freedom:  71/126
  Displacement:        1/  2
  Total:             141/252
  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

 
 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
 


--------------------------------------- Ionic step      143  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.35171   -22.86937   -12.98817    -5.27394    -1.60496     0.08304
  in kB     -22.60498   -45.54044   -25.86371   -10.50216    -3.19600     0.16536
  external pressure =      -31.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.34 kB
  Total+kin.   -22.605     -45.540     -25.864     -10.502      -3.196       0.165
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.174010     -1.017511     -1.445163
     -3.22917      2.43406      9.31778        -1.879639     -5.817511     -0.824674
      1.30435     -2.44263      4.67861        -0.172211     -0.171062     -0.041074
      0.37187     -2.35379      5.20558        -0.244074      0.392454      0.450596
      1.29827     -2.43113      3.60230         0.154515      0.206112     -0.285126
      2.15768     -2.84909      5.19020         0.391960      0.129529      0.359741
     -5.12978     -1.65336      9.76418         0.021795     -0.032399      0.039805
     -4.28329     -3.29170      7.86731        -0.076630     -0.032701     -0.008948
     -3.41999     -0.78117      7.91444         0.237923     -1.031950     -0.542193
     -1.79607      0.15428      9.82600         1.200033     -0.695692      0.405540
     -1.74916      1.38561      2.46678        -0.040711      0.013134     -0.032867
     -1.70967      1.12952      7.37283         0.077842      0.097996      0.063727
     -1.03999      1.90162      4.93680        -0.201413      0.070339      0.109586
     -0.85112      3.56971      6.97328        -0.260828     -0.048995      0.313382
     -0.83506     -1.35652      7.85285        -0.340248      0.303120     -0.017088
     -0.61020     -1.07006     11.90730        -0.017369      0.015684      0.088336
     -3.58018      1.17288      9.17691         0.460625      7.798480      1.221857
      0.69625     -3.47497      7.74305        -0.002561     -0.058594     -0.219860
      0.75016      5.64972      6.69801         0.016783     -0.009959      0.000413
      0.78321      1.23474      3.10182        -0.429322      0.361527     -0.380987
      0.87286     -1.81622      9.84740        -0.101310     -0.028981     -0.014165
      0.87921      1.55685      6.75592        -0.330565      0.259720      0.232704
      1.46883     -4.91815      9.84039         0.111477      0.089325     -0.108182
      1.81578     -1.12327      7.49732        -0.040110      0.056306      0.421962
      1.86417     -0.43121      4.90400        -0.016685     -0.110333     -0.882115
      1.88458     -5.80665      7.37163         0.173350      0.146964     -0.029117
      2.01866     -1.26277     12.17390        -0.144801      0.046109     -0.054293
      2.13396     -0.92664      2.36373         0.229674     -0.135743     -0.963720
      3.39190      1.19636      3.44257         0.675822      0.456655     -0.355709
      3.69668      0.91510      6.66566         0.262893      0.237755      0.130749
      4.52391      3.41849      6.99921         0.010047      0.074973      0.031546
     -4.68679     -1.74685      8.19835         0.397793      0.304859     -0.045673
     -1.93172     -0.21899      8.24223        -0.398489     -0.152905      0.134213
     -1.92472     -0.27409     11.38828         0.061119     -0.215014     -0.260994
     -0.74455      5.08303      6.42126         0.045934      0.506809     -0.162266
     -0.63884      2.01252      6.51893         0.562052     -0.323033     -0.381713
     -0.59933      2.04470      3.38672         0.400942     -0.116817     -0.056232
      0.65548     -1.91973      8.24279         0.400914      0.181150     -0.022509
      0.70662     -1.90958     11.45012         0.082408      0.004520      0.062468
      0.88540     -4.96879      8.33274        -0.472923     -0.466274      0.310311
      2.05982      0.32184      3.37030        -0.402429     -1.041321      2.693817
      4.92677      1.90799      6.49569        -0.229575     -0.246726      0.063917
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75735036 eV

  ML energy  without entropy=     -316.75735036  ML energy(sigma->0) =     -316.75735036

      MLFF:  cpu time      0.0307: real time      0.0313
     LOOP+:  cpu time      0.0307: real time      0.0313
 Finite differences progress:
  Degree of freedom:  71/126
  Displacement:        2/  2
  Total:             142/252
  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

 
 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
 


--------------------------------------- Ionic step      144  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.36683   -22.83939   -12.96411    -5.30695    -1.65753     0.05278
  in kB     -22.63508   -45.48073   -25.81581   -10.56789    -3.30068     0.10510
  external pressure =      -31.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.31 kB
  Total+kin.   -22.635     -45.481     -25.816     -10.568      -3.301       0.105
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.165644     -0.950682     -1.460480
     -3.22917      2.43406      9.31778        -1.878830     -5.816309     -0.824330
      1.30435     -2.44263      4.67861        -0.172811     -0.173861     -0.037228
      0.37187     -2.35379      5.20558        -0.245410      0.393491      0.451505
      1.29827     -2.43113      3.60230         0.155262      0.206515     -0.286027
      2.15768     -2.84909      5.19020         0.393378      0.129058      0.358103
     -5.12978     -1.65336      9.76418         0.021865     -0.032089      0.040009
     -4.28329     -3.29170      7.86731        -0.076192     -0.033028     -0.008849
     -3.41999     -0.78117      7.91444         0.238107     -1.032061     -0.541572
     -1.79607      0.15428      9.82600         1.198983     -0.695019      0.406260
     -1.74916      1.38561      2.46678        -0.038686      0.013044     -0.032541
     -1.70967      1.12952      7.37283         0.075830      0.097670      0.064334
     -1.03999      1.90162      4.93680        -0.202718      0.070424      0.107673
     -0.85112      3.56971      6.97328        -0.262662     -0.046245      0.313723
     -0.83506     -1.35652      7.85285        -0.341004      0.294158     -0.024409
     -0.61020     -1.07006     11.90730        -0.019455      0.017624      0.089991
     -3.58018      1.17288      9.17691         0.460815      7.799265      1.222146
      0.69625     -3.47497      7.74305         0.011334     -0.026680     -0.234516
      0.75016      5.64972      6.69801         0.016265     -0.008938      0.000944
      0.78321      1.23474      3.10182        -0.427584      0.359917     -0.379770
      0.87286     -1.81622      9.84740        -0.109700     -0.043516      0.002967
      0.87921      1.55685      6.75592        -0.339566      0.268862      0.223259
      1.46883     -4.91815      9.84039         0.111775      0.091070     -0.114108
      1.81578     -1.11327      7.50732        -0.063490     -0.057416      0.411219
      1.86417     -0.43121      4.90400        -0.016593     -0.117979     -0.868673
      1.88458     -5.80665      7.37163         0.171572      0.150831     -0.027893
      2.01866     -1.26277     12.17390        -0.143369      0.045970     -0.052954
      2.13396     -0.92664      2.36373         0.228900     -0.135238     -0.960851
      3.39190      1.19636      3.44257         0.677079      0.459262     -0.355206
      3.69668      0.91510      6.66566         0.269652      0.240533      0.123834
      4.52391      3.41849      6.99921         0.010837      0.074038      0.033393
     -4.68679     -1.74685      8.19835         0.396638      0.305611     -0.047147
     -1.93172     -0.21899      8.24223        -0.397117     -0.152014      0.133850
     -1.92472     -0.27409     11.38828         0.063745     -0.218622     -0.263170
     -0.74455      5.08303      6.42126         0.047369      0.504748     -0.163462
     -0.63884      2.01252      6.51893         0.572152     -0.325816     -0.380048
     -0.59933      2.04470      3.38672         0.399335     -0.116547     -0.055383
      0.65548     -1.91973      8.24279         0.406457      0.222407      0.007141
      0.70662     -1.90958     11.45012         0.082085      0.003612      0.054229
      0.88540     -4.96879      8.33274        -0.470051     -0.478645      0.316698
      2.05982      0.32184      3.37030        -0.403249     -1.039126      2.690582
      4.92677      1.90799      6.49569        -0.235305     -0.248280      0.066754
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.76150910 eV

  ML energy  without entropy=     -316.76150910  ML energy(sigma->0) =     -316.76150910

      MLFF:  cpu time      0.0328: real time      0.0332
     LOOP+:  cpu time      0.0328: real time      0.0332
 Finite differences progress:
  Degree of freedom:  72/126
  Displacement:        1/  2
  Total:             143/252
  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

 
 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
 


--------------------------------------- Ionic step      145  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.61955   -22.65647   -12.95986    -5.44249    -1.67872     0.25439
  in kB     -23.13834   -45.11649   -25.80734   -10.83779    -3.34287     0.50656
  external pressure =      -31.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.35 kB
  Total+kin.   -23.138     -45.116     -25.807     -10.838      -3.343       0.507
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.134666     -0.783456     -1.573312
     -3.22917      2.43406      9.31778        -1.879582     -5.818373     -0.825378
      1.30435     -2.44263      4.67861        -0.169607     -0.160868     -0.042143
      0.37187     -2.35379      5.20558        -0.244057      0.391730      0.447947
      1.29827     -2.43113      3.60230         0.154321      0.205371     -0.284150
      2.15768     -2.84909      5.19020         0.391437      0.129251      0.358058
     -5.12978     -1.65336      9.76418         0.021508     -0.032182      0.038639
     -4.28329     -3.29170      7.86731        -0.077121     -0.031142     -0.010581
     -3.41999     -0.78117      7.91444         0.239202     -1.032748     -0.542642
     -1.79607      0.15428      9.82600         1.201488     -0.697272      0.405163
     -1.74916      1.38561      2.46678        -0.036911      0.014494     -0.032380
     -1.70967      1.12952      7.37283         0.074492      0.094420      0.066211
     -1.03999      1.90162      4.93680        -0.204257      0.071008      0.106082
     -0.85112      3.56971      6.97328        -0.264631     -0.044866      0.313781
     -0.83506     -1.35652      7.85285        -0.325977      0.290813     -0.011578
     -0.61020     -1.07006     11.90730        -0.013156      0.014171      0.083699
     -3.58018      1.17288      9.17691         0.460544      7.798360      1.222362
      0.69625     -3.47497      7.74305         0.016285     -0.012208     -0.223361
      0.75016      5.64972      6.69801         0.017977     -0.008632     -0.000056
      0.78321      1.23474      3.10182        -0.430821      0.364399     -0.384315
      0.87286     -1.81622      9.84740        -0.081353     -0.020593     -0.065695
      0.87921      1.55685      6.75592        -0.347885      0.285154      0.227256
      1.46883     -4.91815      9.84039         0.112937      0.095455     -0.117090
      1.81578     -1.11327      7.48732        -0.333558     -0.421972      0.794974
      1.86417     -0.43121      4.90400        -0.016976     -0.110756     -0.925457
      1.88458     -5.80665      7.37163         0.172131      0.152172     -0.027993
      2.01866     -1.26277     12.17390        -0.147943      0.045181     -0.059190
      2.13396     -0.92664      2.36373         0.230697     -0.136752     -0.968790
      3.39190      1.19636      3.44257         0.683764      0.465258     -0.359508
      3.69668      0.91510      6.66566         0.283371      0.254894      0.125050
      4.52391      3.41849      6.99921         0.011761      0.084363      0.027023
     -4.68679     -1.74685      8.19835         0.399832      0.304177     -0.042363
     -1.93172     -0.21899      8.24223        -0.403574     -0.143534      0.133527
     -1.92472     -0.27409     11.38828         0.058324     -0.216818     -0.261538
     -0.74455      5.08303      6.42126         0.045141      0.505271     -0.160093
     -0.63884      2.01252      6.51893         0.581308     -0.327112     -0.380750
     -0.59933      2.04470      3.38672         0.401687     -0.119429     -0.053104
      0.65548     -1.91973      8.24279         0.593049      0.348946     -0.179557
      0.70662     -1.90958     11.45012         0.081360      0.003108      0.087168
      0.88540     -4.96879      8.33274        -0.471995     -0.491348      0.319581
      2.05982      0.32184      3.37030        -0.406749     -1.048946      2.705650
      4.92677      1.90799      6.49569        -0.241796     -0.258990      0.068853
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.74944990 eV

  ML energy  without entropy=     -316.74944990  ML energy(sigma->0) =     -316.74944990

      MLFF:  cpu time      0.0267: real time      0.0271
     LOOP+:  cpu time      0.0267: real time      0.0271
 Finite differences progress:
  Degree of freedom:  72/126
  Displacement:        2/  2
  Total:             144/252
  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

 
 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
 


--------------------------------------- Ionic step      146  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.47284   -22.74724   -12.92931    -5.34815    -1.67294     0.12884
  in kB     -22.84620   -45.29723   -25.74651   -10.64993    -3.33137     0.25656
  external pressure =      -31.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.30 kB
  Total+kin.   -22.846     -45.297     -25.747     -10.650      -3.331       0.257
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.132020     -0.867089     -1.518110
     -3.22917      2.43406      9.31778        -1.879852     -5.810148     -0.823772
      1.30435     -2.44263      4.67861        -0.158836     -0.187391     -0.041724
      0.37187     -2.35379      5.20558        -0.244508      0.400289      0.451767
      1.29827     -2.43113      3.60230         0.156359      0.208065     -0.286369
      2.15768     -2.84909      5.19020         0.390329      0.127287      0.357375
     -5.12978     -1.65336      9.76418         0.021914     -0.033000      0.038248
     -4.28329     -3.29170      7.86731        -0.076100     -0.034075     -0.009732
     -3.41999     -0.78117      7.91444         0.239046     -1.032451     -0.542388
     -1.79607      0.15428      9.82600         1.200630     -0.696015      0.404900
     -1.74916      1.38561      2.46678        -0.033633      0.013993     -0.030305
     -1.70967      1.12952      7.37283         0.075629      0.096595      0.064635
     -1.03999      1.90162      4.93680        -0.202427      0.069362      0.106692
     -0.85112      3.56971      6.97328        -0.263175     -0.047485      0.313414
     -0.83506     -1.35652      7.85285        -0.333451      0.293025     -0.018895
     -0.61020     -1.07006     11.90730        -0.015662      0.015819      0.086611
     -3.58018      1.17288      9.17691         0.461576      7.800307      1.222112
      0.69625     -3.47497      7.74305         0.014971     -0.016034     -0.230262
      0.75016      5.64972      6.69801         0.017413     -0.009226     -0.000296
      0.78321      1.23474      3.10182        -0.428126      0.351328     -0.372616
      0.87286     -1.81622      9.84740        -0.095394     -0.031292     -0.031759
      0.87921      1.55685      6.75592        -0.344786      0.273136      0.222180
      1.46883     -4.91815      9.84039         0.114637      0.094676     -0.114962
      1.81578     -1.11327      7.49732        -0.204105     -0.239604      0.603064
      1.87417     -0.43121      4.90400        -0.082507     -0.124274     -0.888280
      1.88458     -5.80665      7.37163         0.173973      0.151008     -0.029550
      2.01866     -1.26277     12.17390        -0.145533      0.045523     -0.056141
      2.13396     -0.92664      2.36373         0.223929     -0.138282     -0.971031
      3.39190      1.19636      3.44257         0.692350      0.478485     -0.370905
      3.69668      0.91510      6.66566         0.284399      0.256626      0.131858
      4.52391      3.41849      6.99921         0.012140      0.081820      0.030761
     -4.68679     -1.74685      8.19835         0.397852      0.306383     -0.043968
     -1.93172     -0.21899      8.24223        -0.401098     -0.148406      0.134796
     -1.92472     -0.27409     11.38828         0.059216     -0.216855     -0.260371
     -0.74455      5.08303      6.42126         0.044842      0.508835     -0.159395
     -0.63884      2.01252      6.51893         0.573680     -0.324226     -0.378786
     -0.59933      2.04470      3.38672         0.394525     -0.114754     -0.055326
      0.65548     -1.91973      8.24279         0.501531      0.284626     -0.085126
      0.70662     -1.90958     11.45012         0.081404      0.001822      0.071173
      0.88540     -4.96879      8.33274        -0.479929     -0.490043      0.319137
      2.05982      0.32184      3.37030        -0.365783     -1.040485      2.694715
      4.92677      1.90799      6.49569        -0.245421     -0.257876      0.066630
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75594248 eV

  ML energy  without entropy=     -316.75594248  ML energy(sigma->0) =     -316.75594248

      MLFF:  cpu time      0.0214: real time      0.0218
     LOOP+:  cpu time      0.0214: real time      0.0218
 Finite differences progress:
  Degree of freedom:  73/126
  Displacement:        1/  2
  Total:             145/252
  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

 
 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
 


--------------------------------------- Ionic step      147  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.51708   -22.75389   -12.99394    -5.40406    -1.66304     0.17849
  in kB     -22.93430   -45.31046   -25.87520   -10.76126    -3.31166     0.35543
  external pressure =      -31.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.37 kB
  Total+kin.   -22.934     -45.310     -25.875     -10.761      -3.312       0.355
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.168896     -0.869681     -1.515394
     -3.22917      2.43406      9.31778        -1.878490     -5.824437     -0.825903
      1.30435     -2.44263      4.67861        -0.183770     -0.147389     -0.037561
      0.37187     -2.35379      5.20558        -0.244850      0.384895      0.447702
      1.29827     -2.43113      3.60230         0.153238      0.203851     -0.283784
      2.15768     -2.84909      5.19020         0.394491      0.131153      0.358883
     -5.12978     -1.65336      9.76418         0.021448     -0.031259      0.040428
     -4.28329     -3.29170      7.86731        -0.077207     -0.030121     -0.009693
     -3.41999     -0.78117      7.91444         0.238229     -1.032354     -0.541823
     -1.79607      0.15428      9.82600         1.199824     -0.696258      0.406547
     -1.74916      1.38561      2.46678        -0.041911      0.013563     -0.034600
     -1.70967      1.12952      7.37283         0.074656      0.095538      0.065914
     -1.03999      1.90162      4.93680        -0.204506      0.072070      0.107048
     -0.85112      3.56971      6.97328        -0.264135     -0.043586      0.314096
     -0.83506     -1.35652      7.85285        -0.333740      0.292001     -0.017018
     -0.61020     -1.07006     11.90730        -0.016947      0.015977      0.087087
     -3.58018      1.17288      9.17691         0.459785      7.797342      1.222394
      0.69625     -3.47497      7.74305         0.012637     -0.023040     -0.227559
      0.75016      5.64972      6.69801         0.016790     -0.008342      0.001197
      0.78321      1.23474      3.10182        -0.430135      0.372980     -0.391467
      0.87286     -1.81622      9.84740        -0.095386     -0.032575     -0.031471
      0.87921      1.55685      6.75592        -0.342667      0.280939      0.228227
      1.46883     -4.91815      9.84039         0.110098      0.091860     -0.116231
      1.81578     -1.11327      7.49732        -0.195013     -0.239374      0.602681
      1.85417     -0.43121      4.90400         0.048863     -0.104778     -0.905821
      1.88458     -5.80665      7.37163         0.169722      0.151973     -0.026353
      2.01866     -1.26277     12.17390        -0.145779      0.045637     -0.056007
      2.13396     -0.92664      2.36373         0.235577     -0.133660     -0.958557
      3.39190      1.19636      3.44257         0.668473      0.446186     -0.343980
      3.69668      0.91510      6.66566         0.268756      0.238921      0.117100
      4.52391      3.41849      6.99921         0.010464      0.076608      0.029666
     -4.68679     -1.74685      8.19835         0.398644      0.303413     -0.045539
     -1.93172     -0.21899      8.24223        -0.399523     -0.147226      0.132586
     -1.92472     -0.27409     11.38828         0.062847     -0.218548     -0.264345
     -0.74455      5.08303      6.42126         0.047781      0.501092     -0.164249
     -0.63884      2.01252      6.51893         0.579772     -0.328727     -0.382029
     -0.59933      2.04470      3.38672         0.406350     -0.121168     -0.053133
      0.65548     -1.91973      8.24279         0.500518      0.288625     -0.087200
      0.70662     -1.90958     11.45012         0.082047      0.004882      0.070185
      0.88540     -4.96879      8.33274        -0.462058     -0.479816      0.317134
      2.05982      0.32184      3.37030        -0.444318     -1.047735      2.701876
      4.92677      1.90799      6.49569        -0.231678     -0.249430      0.068966
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75627861 eV

  ML energy  without entropy=     -316.75627861  ML energy(sigma->0) =     -316.75627861

      MLFF:  cpu time      0.0216: real time      0.0219
     LOOP+:  cpu time      0.0216: real time      0.0219
 Finite differences progress:
  Degree of freedom:  73/126
  Displacement:        2/  2
  Total:             146/252
  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

 
 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
 


--------------------------------------- Ionic step      148  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.46899   -22.73282   -12.87998    -5.38169    -1.72829     0.14863
  in kB     -22.83852   -45.26852   -25.64827   -10.71672    -3.44159     0.29598
  external pressure =      -31.25 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.25 kB
  Total+kin.   -22.839     -45.269     -25.648     -10.717      -3.442       0.296
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.150215     -0.848238     -1.523693
     -3.22917      2.43406      9.31778        -1.870404     -5.794210     -0.821355
      1.30435     -2.44263      4.67861        -0.194204     -0.229350     -0.047997
      0.37187     -2.35379      5.20558        -0.240457      0.404398      0.450364
      1.29827     -2.43113      3.60230         0.158436      0.217989     -0.286116
      2.15768     -2.84909      5.19020         0.396821      0.142741      0.360193
     -5.12978     -1.65336      9.76418         0.021315     -0.031236      0.039619
     -4.28329     -3.29170      7.86731        -0.078347     -0.027776     -0.010207
     -3.41999     -0.78117      7.91444         0.238439     -1.031972     -0.541808
     -1.79607      0.15428      9.82600         1.199746     -0.695527      0.405687
     -1.74916      1.38561      2.46678        -0.038791      0.014173     -0.032783
     -1.70967      1.12952      7.37283         0.072103      0.095890      0.067556
     -1.03999      1.90162      4.93680        -0.207347      0.072206      0.107659
     -0.85112      3.56971      6.97328        -0.266947     -0.042232      0.316220
     -0.83506     -1.35652      7.85285        -0.332910      0.292118     -0.018197
     -0.61020     -1.07006     11.90730        -0.016065      0.015965      0.086717
     -3.58018      1.17288      9.17691         0.462033      7.803814      1.222719
      0.69625     -3.47497      7.74305         0.015891     -0.015121     -0.231877
      0.75016      5.64972      6.69801         0.016987     -0.009217      0.000247
      0.78321      1.23474      3.10182        -0.445490      0.374604     -0.400498
      0.87286     -1.81622      9.84740        -0.094750     -0.031228     -0.032153
      0.87921      1.55685      6.75592        -0.353848      0.285494      0.235674
      1.46883     -4.91815      9.84039         0.115127      0.094692     -0.115423
      1.81578     -1.11327      7.49732        -0.199172     -0.243592      0.599351
      1.86417     -0.42121      4.90400        -0.026713     -0.209598     -0.863060
      1.88458     -5.80665      7.37163         0.175030      0.151312     -0.030157
      2.01866     -1.26277     12.17390        -0.145747      0.046024     -0.056101
      2.13396     -0.92664      2.36373         0.228634     -0.143484     -0.959216
      3.39190      1.19636      3.44257         0.703404      0.475133     -0.374817
      3.69668      0.91510      6.66566         0.286774      0.251827      0.131509
      4.52391      3.41849      6.99921         0.011853      0.081833      0.030669
     -4.68679     -1.74685      8.19835         0.398936      0.302276     -0.045130
     -1.93172     -0.21899      8.24223        -0.399873     -0.146458      0.132763
     -1.92472     -0.27409     11.38828         0.060277     -0.216622     -0.261072
     -0.74455      5.08303      6.42126         0.048315      0.505049     -0.162617
     -0.63884      2.01252      6.51893         0.588046     -0.330784     -0.382207
     -0.59933      2.04470      3.38672         0.413674     -0.125840     -0.055447
      0.65548     -1.91973      8.24279         0.499318      0.285981     -0.083606
      0.70662     -1.90958     11.45012         0.081339      0.001549      0.071127
      0.88540     -4.96879      8.33274        -0.484541     -0.492836      0.319839
      2.05982      0.32184      3.37030        -0.402916     -0.991143      2.689486
      4.92677      1.90799      6.49569        -0.243764     -0.258604      0.068137
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75481929 eV

  ML energy  without entropy=     -316.75481929  ML energy(sigma->0) =     -316.75481929

      MLFF:  cpu time      0.0199: real time      0.0277
     LOOP+:  cpu time      0.0199: real time      0.0277
 Finite differences progress:
  Degree of freedom:  74/126
  Displacement:        1/  2
  Total:             147/252
  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

 
 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
 


--------------------------------------- Ionic step      149  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.51914   -22.76915   -13.04052    -5.37086    -1.60799     0.15830
  in kB     -22.93839   -45.34086   -25.96795   -10.69515    -3.20205     0.31522
  external pressure =      -31.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.42 kB
  Total+kin.   -22.938     -45.341     -25.968     -10.695      -3.202       0.315
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.150666     -0.888591     -1.509828
     -3.22917      2.43406      9.31778        -1.888022     -5.840396     -0.828320
      1.30435     -2.44263      4.67861        -0.147838     -0.104913     -0.031209
      0.37187     -2.35379      5.20558        -0.248800      0.380681      0.449008
      1.29827     -2.43113      3.60230         0.151087      0.193642     -0.283874
      2.15768     -2.84909      5.19020         0.387619      0.115472      0.355869
     -5.12978     -1.65336      9.76418         0.022042     -0.033016      0.039073
     -4.28329     -3.29170      7.86731        -0.074958     -0.036420     -0.009217
     -3.41999     -0.78117      7.91444         0.238834     -1.032843     -0.542409
     -1.79607      0.15428      9.82600         1.200715     -0.696759      0.405767
     -1.74916      1.38561      2.46678        -0.036770      0.013368     -0.032126
     -1.70967      1.12952      7.37283         0.078180      0.096233      0.062976
     -1.03999      1.90162      4.93680        -0.199606      0.069219      0.106060
     -0.85112      3.56971      6.97328        -0.260366     -0.048806      0.311280
     -0.83506     -1.35652      7.85285        -0.334270      0.292914     -0.017738
     -0.61020     -1.07006     11.90730        -0.016549      0.015832      0.086985
     -3.58018      1.17288      9.17691         0.459299      7.793740      1.221784
      0.69625     -3.47497      7.74305         0.011713     -0.023949     -0.225925
      0.75016      5.64972      6.69801         0.017217     -0.008344      0.000656
      0.78321      1.23474      3.10182        -0.413093      0.349819     -0.363889
      0.87286     -1.81622      9.84740        -0.096030     -0.032636     -0.031083
      0.87921      1.55685      6.75592        -0.333745      0.268706      0.214957
      1.46883     -4.91815      9.84039         0.109577      0.091811     -0.115764
      1.81578     -1.11327      7.49732        -0.199926     -0.235371      0.606575
      1.86417     -0.44121      4.90400        -0.007214     -0.019657     -0.929547
      1.88458     -5.80665      7.37163         0.168668      0.151675     -0.025737
      2.01866     -1.26277     12.17390        -0.145565      0.045137     -0.056045
      2.13396     -0.92664      2.36373         0.230920     -0.128446     -0.970460
      3.39190      1.19636      3.44257         0.657682      0.449439     -0.340141
      3.69668      0.91510      6.66566         0.266368      0.243608      0.117396
      4.52391      3.41849      6.99921         0.010748      0.076577      0.029754
     -4.68679     -1.74685      8.19835         0.397569      0.307506     -0.044375
     -1.93172     -0.21899      8.24223        -0.400745     -0.149169      0.134621
     -1.92472     -0.27409     11.38828         0.061798     -0.218777     -0.263668
     -0.74455      5.08303      6.42126         0.044312      0.504827     -0.161019
     -0.63884      2.01252      6.51893         0.565418     -0.322137     -0.378554
     -0.59933      2.04470      3.38672         0.387214     -0.110059     -0.053048
      0.65548     -1.91973      8.24279         0.502749      0.287265     -0.088784
      0.70662     -1.90958     11.45012         0.082106      0.005157      0.070226
      0.88540     -4.96879      8.33274        -0.457411     -0.476991      0.316377
      2.05982      0.32184      3.37030        -0.406957     -1.096684      2.705920
      4.92677      1.90799      6.49569        -0.233302     -0.248665      0.067476
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75710895 eV

  ML energy  without entropy=     -316.75710895  ML energy(sigma->0) =     -316.75710895

      MLFF:  cpu time      0.0204: real time      0.0229
     LOOP+:  cpu time      0.0204: real time      0.0229
 Finite differences progress:
  Degree of freedom:  74/126
  Displacement:        2/  2
  Total:             148/252
  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

 
 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
 


--------------------------------------- Ionic step      150  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.49006   -22.78409   -13.12276    -5.39071    -1.56341     0.17567
  in kB     -22.88048   -45.37062   -26.13173   -10.73468    -3.11327     0.34982
  external pressure =      -31.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.46 kB
  Total+kin.   -22.880     -45.371     -26.132     -10.735      -3.113       0.350
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.149366     -0.860734     -1.481156
     -3.22917      2.43406      9.31778        -1.878128     -5.815362     -0.827946
      1.30435     -2.44263      4.67861        -0.173080     -0.170337     -0.012664
      0.37187     -2.35379      5.20558        -0.243792      0.390381      0.448831
      1.29827     -2.43113      3.60230         0.155754      0.210208     -0.283869
      2.15768     -2.84909      5.19020         0.390783      0.127579      0.357532
     -5.12978     -1.65336      9.76418         0.020212     -0.030207      0.046114
     -4.28329     -3.29170      7.86731        -0.074842     -0.035954     -0.009426
     -3.41999     -0.78117      7.91444         0.237716     -1.032817     -0.541399
     -1.79607      0.15428      9.82600         1.198857     -0.695974      0.406891
     -1.74916      1.38561      2.46678        -0.030239      0.014010     -0.030595
     -1.70967      1.12952      7.37283         0.072777      0.095904      0.065891
     -1.03999      1.90162      4.93680        -0.203254      0.071349      0.102745
     -0.85112      3.56971      6.97328        -0.267676     -0.037409      0.314227
     -0.83506     -1.35652      7.85285        -0.338193      0.291825     -0.017316
     -0.61020     -1.07006     11.90730        -0.017318      0.016387      0.087437
     -3.58018      1.17288      9.17691         0.460368      7.798978      1.223215
      0.69625     -3.47497      7.74305         0.010460     -0.027969     -0.228209
      0.75016      5.64972      6.69801         0.011082     -0.007765      0.001700
      0.78321      1.23474      3.10182        -0.412333      0.341528     -0.373809
      0.87286     -1.81622      9.84740        -0.097384     -0.033383     -0.026382
      0.87921      1.55685      6.75592        -0.355021      0.291535      0.230502
      1.46883     -4.91815      9.84039         0.111826      0.092678     -0.119322
      1.81578     -1.11327      7.49732        -0.208519     -0.254250      0.631536
      1.86417     -0.43121      4.91400        -0.008927     -0.084339     -1.161798
      1.88458     -5.80665      7.37163         0.168532      0.151117     -0.026787
      2.01866     -1.26277     12.17390        -0.145028      0.045528     -0.055025
      2.13396     -0.92664      2.36373         0.218240     -0.119150     -0.928980
      3.39190      1.19636      3.44257         0.662814      0.446702     -0.354389
      3.69668      0.91510      6.66566         0.291710      0.259787      0.128199
      4.52391      3.41849      6.99921         0.012274      0.081561      0.030789
     -4.68679     -1.74685      8.19835         0.398281      0.306106     -0.047208
     -1.93172     -0.21899      8.24223        -0.397165     -0.148040      0.132645
     -1.92472     -0.27409     11.38828         0.065024     -0.218072     -0.264051
     -0.74455      5.08303      6.42126         0.062754      0.489970     -0.173218
     -0.63884      2.01252      6.51893         0.588837     -0.333699     -0.377463
     -0.59933      2.04470      3.38672         0.384012     -0.110083     -0.048882
      0.65548     -1.91973      8.24279         0.515073      0.298545     -0.093752
      0.70662     -1.90958     11.45012         0.081730      0.002411      0.068213
      0.88540     -4.96879      8.33274        -0.457864     -0.476000      0.320448
      2.05982      0.32184      3.37030        -0.412248     -1.073298      2.816208
      4.92677      1.90799      6.49569        -0.248740     -0.259249      0.070526
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.74614147 eV

  ML energy  without entropy=     -316.74614147  ML energy(sigma->0) =     -316.74614147

      MLFF:  cpu time      0.0218: real time      0.0222
     LOOP+:  cpu time      0.0218: real time      0.0222
 Finite differences progress:
  Degree of freedom:  75/126
  Displacement:        1/  2
  Total:             149/252
  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

 
 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
 


--------------------------------------- Ionic step      151  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.49808   -22.71227   -12.78458    -5.36084    -1.77682     0.13050
  in kB     -22.89646   -45.22759   -25.45831   -10.67520    -3.53824     0.25988
  external pressure =      -31.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.19 kB
  Total+kin.   -22.896     -45.228     -25.458     -10.675      -3.538       0.260
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.151021     -0.874453     -1.549063
     -3.22917      2.43406      9.31778        -1.880216     -5.819140     -0.821708
      1.30435     -2.44263      4.67861        -0.169648     -0.165588     -0.066604
      0.37187     -2.35379      5.20558        -0.245308      0.395302      0.450549
      1.29827     -2.43113      3.60230         0.153896      0.201879     -0.286138
      2.15768     -2.84909      5.19020         0.393965      0.131324      0.358608
     -5.12978     -1.65336      9.76418         0.023149     -0.034056      0.032553
     -4.28329     -3.29170      7.86731        -0.078470     -0.028228     -0.010014
     -3.41999     -0.78117      7.91444         0.239557     -1.031988     -0.542819
     -1.79607      0.15428      9.82600         1.201586     -0.696293      0.404567
     -1.74916      1.38561      2.46678        -0.045302      0.013537     -0.034315
     -1.70967      1.12952      7.37283         0.077474      0.096219      0.064660
     -1.03999      1.90162      4.93680        -0.203756      0.070085      0.110968
     -0.85112      3.56971      6.97328        -0.259676     -0.053616      0.313317
     -0.83506     -1.35652      7.85285        -0.329054      0.293191     -0.018618
     -0.61020     -1.07006     11.90730        -0.015294      0.015413      0.086273
     -3.58018      1.17288      9.17691         0.460995      7.798681      1.221294
      0.69625     -3.47497      7.74305         0.017136     -0.011148     -0.229629
      0.75016      5.64972      6.69801         0.023153     -0.009804     -0.000797
      0.78321      1.23474      3.10182        -0.446333      0.383038     -0.390317
      0.87286     -1.81622      9.84740        -0.093410     -0.030511     -0.036807
      0.87921      1.55685      6.75592        -0.332499      0.262561      0.219829
      1.46883     -4.91815      9.84039         0.112933      0.093857     -0.111887
      1.81578     -1.11327      7.49732        -0.190726     -0.225007      0.574748
      1.86417     -0.43121      4.89400        -0.026484     -0.150875     -0.626519
      1.88458     -5.80665      7.37163         0.175167      0.151866     -0.029112
      2.01866     -1.26277     12.17390        -0.146284      0.045630     -0.057116
      2.13396     -0.92664      2.36373         0.241549     -0.153201     -1.001450
      3.39190      1.19636      3.44257         0.698252      0.477926     -0.360315
      3.69668      0.91510      6.66566         0.261345      0.235630      0.120511
      4.52391      3.41849      6.99921         0.010338      0.076876      0.029647
     -4.68679     -1.74685      8.19835         0.398215      0.303687     -0.042270
     -1.93172     -0.21899      8.24223        -0.403430     -0.147595      0.134734
     -1.92472     -0.27409     11.38828         0.057012     -0.217349     -0.260670
     -0.74455      5.08303      6.42126         0.029763      0.520055     -0.150369
     -0.63884      2.01252      6.51893         0.564717     -0.319235     -0.383293
     -0.59933      2.04470      3.38672         0.416938     -0.125838     -0.059609
      0.65548     -1.91973      8.24279         0.487136      0.274821     -0.078611
      0.70662     -1.90958     11.45012         0.081721      0.004306      0.073116
      0.88540     -4.96879      8.33274        -0.484137     -0.493837      0.315815
      2.05982      0.32184      3.37030        -0.396533     -1.010039      2.571774
      4.92677      1.90799      6.49569        -0.228418     -0.248083      0.065087
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.76406035 eV

  ML energy  without entropy=     -316.76406035  ML energy(sigma->0) =     -316.76406035

      MLFF:  cpu time      0.0214: real time      0.0217
     LOOP+:  cpu time      0.0214: real time      0.0217
 Finite differences progress:
  Degree of freedom:  75/126
  Displacement:        2/  2
  Total:             150/252
  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

 
 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
 


--------------------------------------- Ionic step      152  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.65008   -22.78258   -13.03567    -5.31088    -1.71965     0.25980
  in kB     -23.19913   -45.36760   -25.95830   -10.57571    -3.42439     0.51735
  external pressure =      -31.51 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.51 kB
  Total+kin.   -23.199     -45.368     -25.958     -10.576      -3.424       0.517
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.151235     -0.868328     -1.514904
     -3.22917      2.43406      9.31778        -1.878954     -5.820008     -0.825291
      1.30435     -2.44263      4.67861        -0.171372     -0.168012     -0.038636
      0.37187     -2.35379      5.20558        -0.244836      0.393433      0.449420
      1.29827     -2.43113      3.60230         0.154668      0.205953     -0.285473
      2.15768     -2.84909      5.19020         0.393013      0.129594      0.358161
     -5.12978     -1.65336      9.76418         0.022299     -0.032133      0.041296
     -4.28329     -3.29170      7.86731        -0.075943     -0.032511     -0.009200
     -3.41999     -0.78117      7.91444         0.238341     -1.032704     -0.542567
     -1.79607      0.15428      9.82600         1.195230     -0.700020      0.392673
     -1.74916      1.38561      2.46678        -0.038206      0.014104     -0.033457
     -1.70967      1.12952      7.37283         0.075338      0.096230      0.064349
     -1.03999      1.90162      4.93680        -0.202909      0.070882      0.106608
     -0.85112      3.56971      6.97328        -0.263262     -0.043744      0.313756
     -0.83506     -1.35652      7.85285        -0.331705      0.289921     -0.018873
     -0.61020     -1.07006     11.90730        -0.002040     -0.008340      0.080449
     -3.58018      1.17288      9.17691         0.460957      7.798892      1.223048
      0.69625     -3.47497      7.74305         0.013308     -0.035644     -0.233293
      0.75016      5.64972      6.69801         0.016118      0.001190      0.005080
      0.78321      1.23474      3.10182        -0.424087      0.361470     -0.381525
      0.87286     -1.81622      9.84740        -0.094166     -0.034366     -0.036837
      0.87921      1.55685      6.75592        -0.343393      0.277045      0.224526
      1.46883     -4.91815      9.84039         0.108880      0.091909     -0.121869
      1.81578     -1.11327      7.49732        -0.200807     -0.241010      0.602613
      1.86417     -0.43121      4.90400        -0.014678     -0.111237     -0.900147
      1.89458     -5.80665      7.37163         0.004344      0.272052      0.096729
      2.01866     -1.26277     12.17390        -0.142620      0.044674     -0.055028
      2.13396     -0.92664      2.36373         0.230997     -0.133561     -0.963512
      3.39190      1.19636      3.44257         0.711872      0.465518     -0.370561
      3.69668      0.91510      6.66566         0.276989      0.247821      0.123366
      4.52391      3.41849      6.99921         0.013128      0.074539      0.029444
     -4.68679     -1.74685      8.19835         0.396523      0.305358     -0.047341
     -1.93172     -0.21899      8.24223        -0.400540     -0.146256      0.137636
     -1.92472     -0.27409     11.38828         0.091070     -0.232905     -0.272348
     -0.74455      5.08303      6.42126         0.043188      0.502946     -0.163929
     -0.63884      2.01252      6.51893         0.576488     -0.327983     -0.379968
     -0.59933      2.04470      3.38672         0.398305     -0.116873     -0.053788
      0.65548     -1.91973      8.24279         0.502155      0.295063     -0.082364
      0.70662     -1.90958     11.45012         0.071508      0.010621      0.074487
      0.88540     -4.96879      8.33274        -0.355820     -0.556862      0.236799
      2.05982      0.32184      3.37030        -0.418696     -1.053926      2.697784
      4.92677      1.90799      6.49569        -0.239450     -0.252794      0.072686
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75731758 eV

  ML energy  without entropy=     -316.75731758  ML energy(sigma->0) =     -316.75731758

      MLFF:  cpu time      0.0203: real time      0.0228
     LOOP+:  cpu time      0.0203: real time      0.0228
 Finite differences progress:
  Degree of freedom:  76/126
  Displacement:        1/  2
  Total:             151/252
  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

 
 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
 


--------------------------------------- Ionic step      153  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.33922   -22.71606   -12.88390    -5.44299    -1.61368     0.04552
  in kB     -22.58011   -45.23514   -25.65608   -10.83879    -3.21337     0.09064
  external pressure =      -31.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.16 kB
  Total+kin.   -22.580     -45.235     -25.656     -10.839      -3.213       0.091
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.149648     -0.868370     -1.518524
     -3.22917      2.43406      9.31778        -1.879437     -5.814629     -0.824395
      1.30435     -2.44263      4.67861        -0.171049     -0.166746     -0.040669
      0.37187     -2.35379      5.20558        -0.244590      0.391812      0.450061
      1.29827     -2.43113      3.60230         0.154914      0.205935     -0.284699
      2.15768     -2.84909      5.19020         0.391790      0.128768      0.358070
     -5.12978     -1.65336      9.76418         0.021086     -0.032133      0.037359
     -4.28329     -3.29170      7.86731        -0.077371     -0.031659     -0.010230
     -3.41999     -0.78117      7.91444         0.238947     -1.032094     -0.541634
     -1.79607      0.15428      9.82600         1.205149     -0.692233      0.418863
     -1.74916      1.38561      2.46678        -0.037388      0.013454     -0.031478
     -1.70967      1.12952      7.37283         0.074939      0.095885      0.066202
     -1.03999      1.90162      4.93680        -0.204078      0.070552      0.107136
     -0.85112      3.56971      6.97328        -0.264040     -0.047328      0.313747
     -0.83506     -1.35652      7.85285        -0.335493      0.295098     -0.017043
     -0.61020     -1.07006     11.90730        -0.030535      0.039896      0.093219
     -3.58018      1.17288      9.17691         0.460410      7.798710      1.221472
      0.69625     -3.47497      7.74305         0.014298     -0.003362     -0.224510
      0.75016      5.64972      6.69801         0.018228     -0.018757     -0.004180
      0.78321      1.23474      3.10182        -0.434314      0.362840     -0.382534
      0.87286     -1.81622      9.84740        -0.096645     -0.029492     -0.026347
      0.87921      1.55685      6.75592        -0.344130      0.277046      0.225888
      1.46883     -4.91815      9.84039         0.115904      0.094600     -0.109390
      1.81578     -1.11327      7.49732        -0.198349     -0.238017      0.603172
      1.86417     -0.43121      4.90400        -0.018928     -0.117598     -0.893512
      1.87458     -5.80665      7.37163         0.342206      0.026618     -0.157233
      2.01866     -1.26277     12.17390        -0.148721      0.046479     -0.057124
      2.13396     -0.92664      2.36373         0.228603     -0.138445     -0.966133
      3.39190      1.19636      3.44257         0.648416      0.459015     -0.343857
      3.69668      0.91510      6.66566         0.276101      0.247626      0.125451
      4.52391      3.41849      6.99921         0.009482      0.083874      0.030967
     -4.68679     -1.74685      8.19835         0.399964      0.304426     -0.042168
     -1.93172     -0.21899      8.24223        -0.400060     -0.149386      0.129656
     -1.92472     -0.27409     11.38828         0.030684     -0.201590     -0.251897
     -0.74455      5.08303      6.42126         0.049253      0.507034     -0.159640
     -0.63884      2.01252      6.51893         0.577024     -0.324966     -0.380828
     -0.59933      2.04470      3.38672         0.402713     -0.119104     -0.054692
      0.65548     -1.91973      8.24279         0.499992      0.278281     -0.089992
      0.70662     -1.90958     11.45012         0.091972     -0.003901      0.066866
      0.88540     -4.96879      8.33274        -0.588348     -0.409529      0.403257
      2.05982      0.32184      3.37030        -0.391256     -1.034079      2.698363
      4.92677      1.90799      6.49569        -0.237695     -0.254529      0.062961
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75387097 eV

  ML energy  without entropy=     -316.75387097  ML energy(sigma->0) =     -316.75387097

      MLFF:  cpu time      0.0203: real time      0.0221
     LOOP+:  cpu time      0.0203: real time      0.0221
 Finite differences progress:
  Degree of freedom:  76/126
  Displacement:        2/  2
  Total:             152/252
  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

 
 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
 


--------------------------------------- Ionic step      154  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.40507   -22.96168   -12.98304    -5.45219    -1.75568     0.07845
  in kB     -22.71124   -45.72425   -25.85349   -10.85710    -3.49613     0.15622
  external pressure =      -31.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.43 kB
  Total+kin.   -22.711     -45.724     -25.853     -10.857      -3.496       0.156
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.150605     -0.870053     -1.515755
     -3.22917      2.43406      9.31778        -1.878578     -5.813640     -0.823227
      1.30435     -2.44263      4.67861        -0.171466     -0.168444     -0.039441
      0.37187     -2.35379      5.20558        -0.244602      0.392298      0.449612
      1.29827     -2.43113      3.60230         0.154334      0.205998     -0.284017
      2.15768     -2.84909      5.19020         0.392128      0.128914      0.358357
     -5.12978     -1.65336      9.76418         0.024109     -0.031702      0.042465
     -4.28329     -3.29170      7.86731        -0.076853     -0.031416     -0.008984
     -3.41999     -0.78117      7.91444         0.239033     -1.032099     -0.540690
     -1.79607      0.15428      9.82600         1.199090     -0.695451      0.427307
     -1.74916      1.38561      2.46678        -0.036943      0.013265     -0.030260
     -1.70967      1.12952      7.37283         0.074942      0.095590      0.066826
     -1.03999      1.90162      4.93680        -0.203306      0.071106      0.107337
     -0.85112      3.56971      6.97328        -0.261097     -0.041653      0.313054
     -0.83506     -1.35652      7.85285        -0.338202      0.298172     -0.016662
     -0.61020     -1.07006     11.90730        -0.041415      0.039140      0.095098
     -3.58018      1.17288      9.17691         0.459831      7.795614      1.220973
      0.69625     -3.47497      7.74305        -0.002750      0.017097     -0.218891
      0.75016      5.64972      6.69801         0.041866      0.017567      0.012216
      0.78321      1.23474      3.10182        -0.429793      0.361988     -0.382153
      0.87286     -1.81622      9.84740        -0.097698     -0.028040     -0.022629
      0.87921      1.55685      6.75592        -0.344175      0.278023      0.225161
      1.46883     -4.91815      9.84039         0.108450      0.093496     -0.093562
      1.81578     -1.11327      7.49732        -0.198234     -0.234984      0.602217
      1.86417     -0.43121      4.90400        -0.017272     -0.114583     -0.897221
      1.88458     -5.79665      7.37163         0.295248     -0.178409     -0.253518
      2.01866     -1.26277     12.17390        -0.149873      0.045673     -0.056309
      2.13396     -0.92664      2.36373         0.232380     -0.137896     -0.966799
      3.39190      1.19636      3.44257         0.671310      0.453159     -0.355439
      3.69668      0.91510      6.66566         0.275098      0.247198      0.126120
      4.52391      3.41849      6.99921         0.008401      0.085802      0.032134
     -4.68679     -1.74685      8.19835         0.399370      0.304009     -0.046449
     -1.93172     -0.21899      8.24223        -0.399463     -0.150046      0.125110
     -1.92472     -0.27409     11.38828         0.043272     -0.042704     -0.168110
     -0.74455      5.08303      6.42126         0.029363      0.501064     -0.163398
     -0.63884      2.01252      6.51893         0.576854     -0.328672     -0.381095
     -0.59933      2.04470      3.38672         0.399997     -0.118155     -0.055272
      0.65548     -1.91973      8.24279         0.501692      0.267809     -0.092900
      0.70662     -1.90958     11.45012         0.096838     -0.005244      0.064040
      0.88540     -4.96879      8.33274        -0.543519     -0.395595      0.386287
      2.05982      0.32184      3.37030        -0.401978     -1.039911      2.700033
      4.92677      1.90799      6.49569        -0.235781     -0.254287      0.058432
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75629782 eV

  ML energy  without entropy=     -316.75629782  ML energy(sigma->0) =     -316.75629782

      MLFF:  cpu time      0.0213: real time      0.0217
     LOOP+:  cpu time      0.0213: real time      0.0217
 Finite differences progress:
  Degree of freedom:  77/126
  Displacement:        1/  2
  Total:             153/252
  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

 
 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
 


--------------------------------------- Ionic step      155  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.58077   -22.53178   -12.93098    -5.30306    -1.57195     0.22501
  in kB     -23.06112   -44.86817   -25.74984   -10.56014    -3.13026     0.44806
  external pressure =      -31.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.23 kB
  Total+kin.   -23.061     -44.868     -25.750     -10.560      -3.130       0.448
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.150296     -0.866676     -1.517635
     -3.22917      2.43406      9.31778        -1.879818     -5.821009     -0.826462
      1.30435     -2.44263      4.67861        -0.170961     -0.166329     -0.039861
      0.37187     -2.35379      5.20558        -0.244822      0.392957      0.449862
      1.29827     -2.43113      3.60230         0.155246      0.205908     -0.286160
      2.15768     -2.84909      5.19020         0.392679      0.129446      0.357887
     -5.12978     -1.65336      9.76418         0.019262     -0.032563      0.036175
     -4.28329     -3.29170      7.86731        -0.076459     -0.032758     -0.010447
     -3.41999     -0.78117      7.91444         0.238256     -1.032693     -0.543503
     -1.79607      0.15428      9.82600         1.201356     -0.696713      0.384173
     -1.74916      1.38561      2.46678        -0.038640      0.014289     -0.034675
     -1.70967      1.12952      7.37283         0.075334      0.096521      0.063736
     -1.03999      1.90162      4.93680        -0.203672      0.070322      0.106400
     -0.85112      3.56971      6.97328        -0.266201     -0.049426      0.314447
     -0.83506     -1.35652      7.85285        -0.329012      0.286888     -0.019240
     -0.61020     -1.07006     11.90730         0.009180     -0.007688      0.078495
     -3.58018      1.17288      9.17691         0.461551      7.801982      1.223539
      0.69625     -3.47497      7.74305         0.030052     -0.055708     -0.238834
      0.75016      5.64972      6.69801        -0.007885     -0.035470     -0.011498
      0.78321      1.23474      3.10182        -0.428569      0.362315     -0.381915
      0.87286     -1.81622      9.84740        -0.093087     -0.035838     -0.040564
      0.87921      1.55685      6.75592        -0.343346      0.276074      0.225248
      1.46883     -4.91815      9.84039         0.116282      0.092916     -0.137644
      1.81578     -1.11327      7.49732        -0.200918     -0.244028      0.603558
      1.86417     -0.43121      4.90400        -0.016307     -0.114220     -0.896472
      1.88458     -5.81665      7.37163         0.049801      0.489214      0.202189
      2.01866     -1.26277     12.17390        -0.141451      0.045483     -0.055834
      2.13396     -0.92664      2.36373         0.227220     -0.134070     -0.962832
      3.39190      1.19636      3.44257         0.689776      0.471286     -0.359343
      3.69668      0.91510      6.66566         0.277987      0.248247      0.122683
      4.52391      3.41849      6.99921         0.014198      0.072621      0.028285
     -4.68679     -1.74685      8.19835         0.397123      0.305780     -0.043045
     -1.93172     -0.21899      8.24223        -0.401117     -0.145604      0.142231
     -1.92472     -0.27409     11.38828         0.080167     -0.401329     -0.363836
     -0.74455      5.08303      6.42126         0.063210      0.508949     -0.160172
     -0.63884      2.01252      6.51893         0.576655     -0.324261     -0.379690
     -0.59933      2.04470      3.38672         0.400994     -0.117805     -0.053204
      0.65548     -1.91973      8.24279         0.500421      0.305430     -0.079476
      0.70662     -1.90958     11.45012         0.066591      0.011987      0.077281
      0.88540     -4.96879      8.33274        -0.401330     -0.573207      0.252819
      2.05982      0.32184      3.37030        -0.408077     -1.048194      2.696116
      4.92677      1.90799      6.49569        -0.241372     -0.253026      0.077218
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75324194 eV

  ML energy  without entropy=     -316.75324194  ML energy(sigma->0) =     -316.75324194

      MLFF:  cpu time      0.0198: real time      0.0225
     LOOP+:  cpu time      0.0198: real time      0.0225
 Finite differences progress:
  Degree of freedom:  77/126
  Displacement:        2/  2
  Total:             154/252
  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

 
 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
 


--------------------------------------- Ionic step      156  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.37615   -22.85445   -12.93814    -5.44928    -1.70356     0.06006
  in kB     -22.65366   -45.51073   -25.76409   -10.85130    -3.39236     0.11959
  external pressure =      -31.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.31 kB
  Total+kin.   -22.654     -45.511     -25.764     -10.851      -3.392       0.120
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.148654     -0.867998     -1.517508
     -3.22917      2.43406      9.31778        -1.881760     -5.821112     -0.827492
      1.30435     -2.44263      4.67861        -0.170780     -0.164410     -0.038936
      0.37187     -2.35379      5.20558        -0.244813      0.393252      0.450198
      1.29827     -2.43113      3.60230         0.155060      0.206312     -0.285750
      2.15768     -2.84909      5.19020         0.392851      0.129844      0.358361
     -5.12978     -1.65336      9.76418         0.022817     -0.031730      0.040327
     -4.28329     -3.29170      7.86731        -0.076437     -0.031231     -0.009105
     -3.41999     -0.78117      7.91444         0.241139     -1.030231     -0.539408
     -1.79607      0.15428      9.82600         1.196754     -0.680827      0.442248
     -1.74916      1.38561      2.46678        -0.035530      0.013249     -0.028187
     -1.70967      1.12952      7.37283         0.074722      0.094506      0.067752
     -1.03999      1.90162      4.93680        -0.203487      0.070823      0.107579
     -0.85112      3.56971      6.97328        -0.263155     -0.044659      0.313906
     -0.83506     -1.35652      7.85285        -0.336649      0.296219     -0.015408
     -0.61020     -1.07006     11.90730        -0.024121      0.025491      0.083778
     -3.58018      1.17288      9.17691         0.463353      7.800305      1.223376
      0.69625     -3.47497      7.74305         0.009383     -0.008352     -0.233705
      0.75016      5.64972      6.69801         0.026260      0.003016     -0.001722
      0.78321      1.23474      3.10182        -0.431272      0.362194     -0.382153
      0.87286     -1.81622      9.84740        -0.096530     -0.029741     -0.029885
      0.87921      1.55685      6.75592        -0.344754      0.277283      0.225709
      1.46883     -4.91815      9.84039         0.102240      0.105488     -0.079979
      1.81578     -1.11327      7.49732        -0.199584     -0.238354      0.602945
      1.86417     -0.43121      4.90400        -0.018391     -0.116613     -0.895681
      1.88458     -5.80665      7.38163         0.300391     -0.075866     -0.270997
      2.01866     -1.26277     12.17390        -0.146731      0.046167     -0.055906
      2.13396     -0.92664      2.36373         0.230549     -0.138222     -0.966306
      3.39190      1.19636      3.44257         0.660159      0.459521     -0.357602
      3.69668      0.91510      6.66566         0.272872      0.245721      0.127312
      4.52391      3.41849      6.99921         0.009038      0.084415      0.034104
     -4.68679     -1.74685      8.19835         0.396922      0.303038     -0.045943
     -1.93172     -0.21899      8.24223        -0.401946     -0.149634      0.119174
     -1.92472     -0.27409     11.38828         0.048788     -0.118601     -0.171375
     -0.74455      5.08303      6.42126         0.039018      0.503666     -0.161791
     -0.63884      2.01252      6.51893         0.577795     -0.326183     -0.381895
     -0.59933      2.04470      3.38672         0.399262     -0.119097     -0.056613
      0.65548     -1.91973      8.24279         0.502977      0.278446     -0.088039
      0.70662     -1.90958     11.45012         0.087080     -0.002200      0.068784
      0.88540     -4.96879      8.33274        -0.553768     -0.414722      0.426241
      2.05982      0.32184      3.37030        -0.397551     -1.037248      2.699152
      4.92677      1.90799      6.49569        -0.233518     -0.251921      0.050441
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75494489 eV

  ML energy  without entropy=     -316.75494489  ML energy(sigma->0) =     -316.75494489

      MLFF:  cpu time      0.0203: real time      0.0235
     LOOP+:  cpu time      0.0203: real time      0.0235
 Finite differences progress:
  Degree of freedom:  78/126
  Displacement:        1/  2
  Total:             155/252
  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

 
 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
 


--------------------------------------- Ionic step      157  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.60947   -22.63831   -12.98507    -5.30720    -1.62858     0.24492
  in kB     -23.11826   -45.08031   -25.85754   -10.56837    -3.24305     0.48771
  external pressure =      -31.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.35 kB
  Total+kin.   -23.118     -45.080     -25.858     -10.568      -3.243       0.488
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.152208     -0.868690     -1.515902
     -3.22917      2.43406      9.31778        -1.876547     -5.813426     -0.822083
      1.30435     -2.44263      4.67861        -0.171660     -0.170396     -0.040374
      0.37187     -2.35379      5.20558        -0.244606      0.391995      0.449278
      1.29827     -2.43113      3.60230         0.154521      0.205589     -0.284428
      2.15768     -2.84909      5.19020         0.391955      0.128509      0.357881
     -5.12978     -1.65336      9.76418         0.020565     -0.032534      0.038335
     -4.28329     -3.29170      7.86731        -0.076879     -0.032940     -0.010324
     -3.41999     -0.78117      7.91444         0.236138     -1.034585     -0.544801
     -1.79607      0.15428      9.82600         1.203769     -0.711693      0.368607
     -1.74916      1.38561      2.46678        -0.040040      0.014314     -0.036732
     -1.70967      1.12952      7.37283         0.075558      0.097613      0.062809
     -1.03999      1.90162      4.93680        -0.203488      0.070614      0.106163
     -0.85112      3.56971      6.97328        -0.264141     -0.046404      0.313597
     -0.83506     -1.35652      7.85285        -0.330535      0.288795     -0.020515
     -0.61020     -1.07006     11.90730        -0.008584      0.006389      0.090001
     -3.58018      1.17288      9.17691         0.457993      7.797166      1.221143
      0.69625     -3.47497      7.74305         0.018266     -0.030870     -0.224199
      0.75016      5.64972      6.69801         0.008071     -0.020504      0.002718
      0.78321      1.23474      3.10182        -0.427097      0.362108     -0.381913
      0.87286     -1.81622      9.84740        -0.094255     -0.034126     -0.033310
      0.87921      1.55685      6.75592        -0.342768      0.276811      0.224699
      1.46883     -4.91815      9.84039         0.122354      0.081315     -0.150601
      1.81578     -1.11327      7.49732        -0.199572     -0.240686      0.602846
      1.86417     -0.43121      4.90400        -0.015193     -0.112193     -0.898006
      1.88458     -5.80665      7.36163         0.046424      0.379790      0.214202
      2.01866     -1.26277     12.17390        -0.144608      0.044990     -0.056250
      2.13396     -0.92664      2.36373         0.229061     -0.133757     -0.963334
      3.39190      1.19636      3.44257         0.700688      0.464989     -0.357205
      3.69668      0.91510      6.66566         0.280188      0.249706      0.121515
      4.52391      3.41849      6.99921         0.013555      0.074041      0.026336
     -4.68679     -1.74685      8.19835         0.399606      0.306773     -0.043552
     -1.93172     -0.21899      8.24223        -0.398642     -0.145997      0.148271
     -1.92472     -0.27409     11.38828         0.073839     -0.321092     -0.354606
     -0.74455      5.08303      6.42126         0.053450      0.506316     -0.161785
     -0.63884      2.01252      6.51893         0.575703     -0.326790     -0.378884
     -0.59933      2.04470      3.38672         0.401701     -0.116871     -0.051888
      0.65548     -1.91973      8.24279         0.499125      0.294925     -0.084322
      0.70662     -1.90958     11.45012         0.076430      0.008856      0.072550
      0.88540     -4.96879      8.33274        -0.392074     -0.551853      0.212016
      2.05982      0.32184      3.37030        -0.412467     -1.050813      2.696996
      4.92677      1.90799      6.49569        -0.243598     -0.255384      0.085049
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75550688 eV

  ML energy  without entropy=     -316.75550688  ML energy(sigma->0) =     -316.75550688

      MLFF:  cpu time      0.0213: real time      0.0217
     LOOP+:  cpu time      0.0213: real time      0.0217
 Finite differences progress:
  Degree of freedom:  78/126
  Displacement:        2/  2
  Total:             156/252
  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

 
 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
 


--------------------------------------- Ionic step      158  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.51486   -22.77189   -12.91075    -5.59762    -1.78799     0.19667
  in kB     -22.92987   -45.34631   -25.70954   -11.14671    -3.56047     0.39163
  external pressure =      -31.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.33 kB
  Total+kin.   -22.930     -45.346     -25.710     -11.147      -3.560       0.392
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.150735     -0.868565     -1.517117
     -3.22917      2.43406      9.31778        -1.879154     -5.818307     -0.825326
      1.30435     -2.44263      4.67861        -0.171324     -0.167546     -0.039916
      0.37187     -2.35379      5.20558        -0.244694      0.392385      0.449594
      1.29827     -2.43113      3.60230         0.154843      0.205732     -0.285075
      2.15768     -2.84909      5.19020         0.392217      0.128968      0.357989
     -5.12978     -1.65336      9.76418         0.022513     -0.034896      0.059675
     -4.28329     -3.29170      7.86731        -0.068776     -0.059647     -0.000990
     -3.41999     -0.78117      7.91444         0.281330     -1.022162     -0.529368
     -1.79607      0.15428      9.82600         1.205296     -0.696909      0.414633
     -1.74916      1.38561      2.46678        -0.041842      0.013741     -0.034331
     -1.70967      1.12952      7.37283         0.077754      0.098710      0.064528
     -1.03999      1.90162      4.93680        -0.204260      0.068853      0.109131
     -0.85112      3.56971      6.97328        -0.263061     -0.046416      0.315431
     -0.83506     -1.35652      7.85285        -0.326860      0.290677     -0.015771
     -0.61020     -1.07006     11.90730         0.024339      0.006770      0.096023
     -3.58018      1.17288      9.17691         0.460150      7.802857      1.223396
      0.69625     -3.47497      7.74305         0.014459     -0.018187     -0.226693
      0.75016      5.64972      6.69801         0.025723     -0.007481      0.002699
      0.78321      1.23474      3.10182        -0.427548      0.358822     -0.381957
      0.87286     -1.81622      9.84740        -0.091941     -0.027416     -0.007587
      0.87921      1.55685      6.75592        -0.342978      0.276894      0.225626
      1.46883     -4.91815      9.84039         0.111211      0.094834     -0.113663
      1.81578     -1.11327      7.49732        -0.200871     -0.240373      0.605181
      1.86417     -0.43121      4.90400        -0.016675     -0.114501     -0.896210
      1.88458     -5.80665      7.37163         0.174905      0.147279     -0.029007
      2.02866     -1.26277     12.17390        -0.550175      0.028714     -0.286544
      2.13396     -0.92664      2.36373         0.229158     -0.135418     -0.962964
      3.39190      1.19636      3.44257         0.681356      0.462385     -0.357092
      3.69668      0.91510      6.66566         0.277680      0.251123      0.124671
      4.52391      3.41849      6.99921         0.014978      0.107451      0.035398
     -4.68679     -1.74685      8.19835         0.556590      0.251038      0.053777
     -1.93172     -0.21899      8.24223        -0.417718     -0.154868      0.128197
     -1.92472     -0.27409     11.38828         0.043355     -0.206167     -0.270052
     -0.74455      5.08303      6.42126         0.042952      0.504759     -0.171161
     -0.63884      2.01252      6.51893         0.575168     -0.326737     -0.381211
     -0.59933      2.04470      3.38672         0.405334     -0.103984     -0.056061
      0.65548     -1.91973      8.24279         0.499382      0.287337     -0.098151
      0.70662     -1.90958     11.45012         0.239123      0.065100      0.139746
      0.88540     -4.96879      8.33274        -0.472751     -0.484620      0.317831
      2.05982      0.32184      3.37030        -0.405942     -1.043536      2.697100
      4.92677      1.90799      6.49569        -0.232511     -0.266695      0.065619
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75295879 eV

  ML energy  without entropy=     -316.75295879  ML energy(sigma->0) =     -316.75295879

      MLFF:  cpu time      0.0201: real time      0.0227
     LOOP+:  cpu time      0.0201: real time      0.0227
 Finite differences progress:
  Degree of freedom:  79/126
  Displacement:        1/  2
  Total:             157/252
  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

 
 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
 


--------------------------------------- Ionic step      159  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.46178   -22.72445   -13.00220    -5.15322    -1.54755     0.12211
  in kB     -22.82417   -45.25184   -25.89166   -10.26175    -3.08168     0.24315
  external pressure =      -31.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.32 kB
  Total+kin.   -22.824     -45.252     -25.892     -10.262      -3.082       0.243
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.150152     -0.868138     -1.516295
     -3.22917      2.43406      9.31778        -1.879231     -5.816359     -0.824360
      1.30435     -2.44263      4.67861        -0.171103     -0.167215     -0.039392
      0.37187     -2.35379      5.20558        -0.244727      0.392860      0.449884
      1.29827     -2.43113      3.60230         0.154742      0.206163     -0.285099
      2.15768     -2.84909      5.19020         0.392585      0.129389      0.358245
     -5.12978     -1.65336      9.76418         0.020741     -0.029366      0.018845
     -4.28329     -3.29170      7.86731        -0.084599     -0.004610     -0.018391
     -3.41999     -0.78117      7.91444         0.196603     -1.042459     -0.554647
     -1.79607      0.15428      9.82600         1.195128     -0.695345      0.396786
     -1.74916      1.38561      2.46678        -0.033731      0.013807     -0.030585
     -1.70967      1.12952      7.37283         0.072502      0.093390      0.066021
     -1.03999      1.90162      4.93680        -0.202720      0.072585      0.104606
     -0.85112      3.56971      6.97328        -0.264254     -0.044654      0.312059
     -0.83506     -1.35652      7.85285        -0.340333      0.294363     -0.020143
     -0.61020     -1.07006     11.90730        -0.057631      0.025122      0.077568
     -3.58018      1.17288      9.17691         0.461203      7.794760      1.221098
      0.69625     -3.47497      7.74305         0.013145     -0.020895     -0.231120
      0.75016      5.64972      6.69801         0.008480     -0.010086     -0.001809
      0.78321      1.23474      3.10182        -0.430846      0.365496     -0.382114
      0.87286     -1.81622      9.84740        -0.098744     -0.036489     -0.055656
      0.87921      1.55685      6.75592        -0.344539      0.277203      0.224784
      1.46883     -4.91815      9.84039         0.113524      0.091672     -0.117525
      1.81578     -1.11327      7.49732        -0.198279     -0.238652      0.600607
      1.86417     -0.43121      4.90400        -0.016921     -0.114319     -0.897466
      1.88458     -5.80665      7.37163         0.168804      0.155702     -0.026884
      2.00866     -1.26277     12.17390         0.260054      0.070345      0.173399
      2.13396     -0.92664      2.36373         0.230439     -0.136577     -0.966696
      3.39190      1.19636      3.44257         0.679435      0.462098     -0.357596
      3.69668      0.91510      6.66566         0.275401      0.244335      0.124133
      4.52391      3.41849      6.99921         0.007744      0.050932      0.025022
     -4.68679     -1.74685      8.19835         0.246442      0.355452     -0.136743
     -1.93172     -0.21899      8.24223        -0.382940     -0.140794      0.139190
     -1.92472     -0.27409     11.38828         0.078755     -0.229299     -0.254670
     -0.74455      5.08303      6.42126         0.049614      0.505247     -0.152386
     -0.63884      2.01252      6.51893         0.578335     -0.326233     -0.379565
     -0.59933      2.04470      3.38672         0.395650     -0.131972     -0.052420
      0.65548     -1.91973      8.24279         0.502725      0.285983     -0.074267
      0.70662     -1.90958     11.45012        -0.083381     -0.063067     -0.003843
      0.88540     -4.96879      8.33274        -0.469284     -0.485263      0.318391
      2.05982      0.32184      3.37030        -0.404036     -1.044487      2.699063
      4.92677      1.90799      6.49569        -0.244601     -0.240627      0.069972
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75586796 eV

  ML energy  without entropy=     -316.75586796  ML energy(sigma->0) =     -316.75586796

      MLFF:  cpu time      0.0197: real time      0.0243
     LOOP+:  cpu time      0.0197: real time      0.0243
 Finite differences progress:
  Degree of freedom:  79/126
  Displacement:        2/  2
  Total:             158/252
  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

 
 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
 


--------------------------------------- Ionic step      160  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.66486   -22.86446   -13.03041    -5.40328    -1.66959     0.04437
  in kB     -23.22856   -45.53066   -25.94783   -10.75970    -3.32469     0.08836
  external pressure =      -31.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.57 kB
  Total+kin.   -23.229     -45.531     -25.948     -10.760      -3.325       0.088
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.151797     -0.869088     -1.516666
     -3.22917      2.43406      9.31778        -1.879404     -5.818418     -0.825032
      1.30435     -2.44263      4.67861        -0.171290     -0.167599     -0.039743
      0.37187     -2.35379      5.20558        -0.244775      0.392316      0.449706
      1.29827     -2.43113      3.60230         0.154702      0.205659     -0.285013
      2.15768     -2.84909      5.19020         0.392250      0.128829      0.358071
     -5.12978     -1.65336      9.76418         0.021113     -0.037726      0.038671
     -4.28329     -3.29170      7.86731        -0.089830     -0.015846     -0.019000
     -3.41999     -0.78117      7.91444         0.250302     -1.036081     -0.539060
     -1.79607      0.15428      9.82600         1.200690     -0.695926      0.406228
     -1.74916      1.38561      2.46678        -0.038295      0.016163     -0.032385
     -1.70967      1.12952      7.37283         0.076117      0.096597      0.064651
     -1.03999      1.90162      4.93680        -0.202786      0.071923      0.103873
     -0.85112      3.56971      6.97328        -0.263542     -0.045377      0.313256
     -0.83506     -1.35652      7.85285        -0.331529      0.291684     -0.017536
     -0.61020     -1.07006     11.90730        -0.024561      0.010770      0.085521
     -3.58018      1.17288      9.17691         0.461104      7.801159      1.222839
      0.69625     -3.47497      7.74305         0.013588     -0.018911     -0.228262
      0.75016      5.64972      6.69801         0.015934     -0.009157      0.000472
      0.78321      1.23474      3.10182        -0.431428      0.365539     -0.382138
      0.87286     -1.81622      9.84740        -0.094356     -0.036820     -0.028520
      0.87921      1.55685      6.75592        -0.343681      0.277437      0.224515
      1.46883     -4.91815      9.84039         0.111430      0.094647     -0.112095
      1.81578     -1.11327      7.49732        -0.200259     -0.240047      0.603292
      1.86417     -0.43121      4.90400        -0.016854     -0.113969     -0.896888
      1.88458     -5.80665      7.37163         0.170960      0.151572     -0.027366
      2.01866     -1.25277     12.17390        -0.165899     -0.076426     -0.056000
      2.13396     -0.92664      2.36373         0.230085     -0.136223     -0.964901
      3.39190      1.19636      3.44257         0.680181      0.462771     -0.356797
      3.69668      0.91510      6.66566         0.278767      0.251841      0.124876
      4.52391      3.41849      6.99921         0.025314      0.101341      0.038039
     -4.68679     -1.74685      8.19835         0.344848      0.356251     -0.084278
     -1.93172     -0.21899      8.24223        -0.403884     -0.148330      0.133236
     -1.92472     -0.27409     11.38828         0.063394     -0.217524     -0.262166
     -0.74455      5.08303      6.42126         0.046557      0.505369     -0.160498
     -0.63884      2.01252      6.51893         0.576447     -0.327396     -0.377522
     -0.59933      2.04470      3.38672         0.398653     -0.129624     -0.050448
      0.65548     -1.91973      8.24279         0.501449      0.287136     -0.089154
      0.70662     -1.90958     11.45012         0.149279      0.069107      0.108139
      0.88540     -4.96879      8.33274        -0.470715     -0.486123      0.314993
      2.05982      0.32184      3.37030        -0.403396     -1.045403      2.698124
      4.92677      1.90799      6.49569        -0.234883     -0.266097      0.062966
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75628555 eV

  ML energy  without entropy=     -316.75628555  ML energy(sigma->0) =     -316.75628555

      MLFF:  cpu time      0.0202: real time      0.0227
     LOOP+:  cpu time      0.0202: real time      0.0227
 Finite differences progress:
  Degree of freedom:  80/126
  Displacement:        1/  2
  Total:             159/252
  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

 
 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
 


--------------------------------------- Ionic step      161  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.32108   -22.63919   -12.89146    -5.34878    -1.66602     0.26447
  in kB     -22.54400   -45.08207   -25.67113   -10.65117    -3.31759     0.52665
  external pressure =      -31.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.10 kB
  Total+kin.   -22.544     -45.082     -25.671     -10.651      -3.318       0.527
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.149070     -0.867604     -1.516748
     -3.22917      2.43406      9.31778        -1.878988     -5.816238     -0.824652
      1.30435     -2.44263      4.67861        -0.171136     -0.167165     -0.039568
      0.37187     -2.35379      5.20558        -0.244647      0.392928      0.449773
      1.29827     -2.43113      3.60230         0.154882      0.206236     -0.285163
      2.15768     -2.84909      5.19020         0.392551      0.129527      0.358163
     -5.12978     -1.65336      9.76418         0.022221     -0.026547      0.039917
     -4.28329     -3.29170      7.86731        -0.063249     -0.048445     -0.000350
     -3.41999     -0.78117      7.91444         0.226956     -1.028778     -0.545174
     -1.79607      0.15428      9.82600         1.199760     -0.696374      0.405229
     -1.74916      1.38561      2.46678        -0.037280      0.011401     -0.032533
     -1.70967      1.12952      7.37283         0.074155      0.095506      0.065900
     -1.03999      1.90162      4.93680        -0.204195      0.069516      0.109874
     -0.85112      3.56971      6.97328        -0.263768     -0.045688      0.314232
     -0.83506     -1.35652      7.85285        -0.335683      0.293345     -0.018373
     -0.61020     -1.07006     11.90730        -0.008008      0.020949      0.088215
     -3.58018      1.17288      9.17691         0.460256      7.796465      1.221661
      0.69625     -3.47497      7.74305         0.014015     -0.020161     -0.229535
      0.75016      5.64972      6.69801         0.018316     -0.008415      0.000407
      0.78321      1.23474      3.10182        -0.426965      0.358772     -0.381931
      0.87286     -1.81622      9.84740        -0.096424     -0.027059     -0.034668
      0.87921      1.55685      6.75592        -0.343843      0.276655      0.225900
      1.46883     -4.91815      9.84039         0.113305      0.091872     -0.119101
      1.81578     -1.11327      7.49732        -0.198896     -0.238985      0.602503
      1.86417     -0.43121      4.90400        -0.016740     -0.114856     -0.896786
      1.88458     -5.80665      7.37163         0.172764      0.151382     -0.028543
      2.01866     -1.27277     12.17390        -0.124283      0.166563     -0.055547
      2.13396     -0.92664      2.36373         0.229515     -0.135776     -0.964753
      3.39190      1.19636      3.44257         0.680617      0.461706     -0.357899
      3.69668      0.91510      6.66566         0.274308      0.243615      0.123926
      4.52391      3.41849      6.99921        -0.003002      0.056846      0.022335
     -4.68679     -1.74685      8.19835         0.451997      0.254446     -0.004985
     -1.93172     -0.21899      8.24223        -0.396648     -0.147255      0.134129
     -1.92472     -0.27409     11.38828         0.058592     -0.217820     -0.262568
     -0.74455      5.08303      6.42126         0.045984      0.504635     -0.162991
     -0.63884      2.01252      6.51893         0.577068     -0.325565     -0.383277
     -0.59933      2.04470      3.38672         0.402341     -0.106366     -0.058050
      0.65548     -1.91973      8.24279         0.500676      0.286191     -0.083317
      0.70662     -1.90958     11.45012         0.012723     -0.061867      0.032397
      0.88540     -4.96879      8.33274        -0.471332     -0.483750      0.321259
      2.05982      0.32184      3.37030        -0.406593     -1.042611      2.698046
      4.92677      1.90799      6.49569        -0.242252     -0.241231      0.072646
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75537738 eV

  ML energy  without entropy=     -316.75537738  ML energy(sigma->0) =     -316.75537738

      MLFF:  cpu time      0.0205: real time      0.0223
     LOOP+:  cpu time      0.0205: real time      0.0223
 Finite differences progress:
  Degree of freedom:  80/126
  Displacement:        2/  2
  Total:             160/252
  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

 
 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
 


--------------------------------------- Ionic step      162  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.46043   -22.75382   -12.90527    -5.50841    -1.76759     0.19198
  in kB     -22.82148   -45.31033   -25.69864   -10.96906    -3.51986     0.38229
  external pressure =      -31.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.28 kB
  Total+kin.   -22.821     -45.310     -25.699     -10.969      -3.520       0.382
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.150253     -0.866989     -1.518129
     -3.22917      2.43406      9.31778        -1.879223     -5.817923     -0.824983
      1.30435     -2.44263      4.67861        -0.171235     -0.167484     -0.040303
      0.37187     -2.35379      5.20558        -0.244666      0.392384      0.449543
      1.29827     -2.43113      3.60230         0.155087      0.205963     -0.285394
      2.15768     -2.84909      5.19020         0.392235      0.129017      0.358167
     -5.12978     -1.65336      9.76418         0.036025     -0.037876      0.075198
     -4.28329     -3.29170      7.86731        -0.071327     -0.042740     -0.013226
     -3.41999     -0.78117      7.91444         0.254186     -1.028949     -0.544334
     -1.79607      0.15428      9.82600         1.202614     -0.696135      0.407202
     -1.74916      1.38561      2.46678        -0.039641      0.013681     -0.033464
     -1.70967      1.12952      7.37283         0.076261      0.096437      0.065259
     -1.03999      1.90162      4.93680        -0.203607      0.069447      0.107713
     -0.85112      3.56971      6.97328        -0.263248     -0.048948      0.317090
     -0.83506     -1.35652      7.85285        -0.328609      0.290709     -0.014813
     -0.61020     -1.07006     11.90730        -0.005047      0.013919      0.082281
     -3.58018      1.17288      9.17691         0.460699      7.801178      1.222639
      0.69625     -3.47497      7.74305         0.014068     -0.016160     -0.225707
      0.75016      5.64972      6.69801         0.022574     -0.007469      0.003693
      0.78321      1.23474      3.10182        -0.428690      0.360973     -0.381737
      0.87286     -1.81622      9.84740        -0.079014     -0.024613      0.000446
      0.87921      1.55685      6.75592        -0.343084      0.276047      0.225890
      1.46883     -4.91815      9.84039         0.112231      0.094699     -0.115075
      1.81578     -1.11327      7.49732        -0.200883     -0.241300      0.606001
      1.86417     -0.43121      4.90400        -0.016866     -0.114436     -0.895792
      1.88458     -5.80665      7.37163         0.172911      0.151244     -0.027781
      2.01866     -1.26277     12.18390        -0.376566      0.046696     -0.261368
      2.13396     -0.92664      2.36373         0.228342     -0.134341     -0.961059
      3.39190      1.19636      3.44257         0.680989      0.463034     -0.356738
      3.69668      0.91510      6.66566         0.276670      0.248603      0.124731
      4.52391      3.41849      6.99921         0.014611      0.088224      0.024301
     -4.68679     -1.74685      8.19835         0.495999      0.264620      0.055805
     -1.93172     -0.21899      8.24223        -0.408121     -0.149434      0.132231
     -1.92472     -0.27409     11.38828         0.053949     -0.215550     -0.263773
     -0.74455      5.08303      6.42126         0.042574      0.505556     -0.177593
     -0.63884      2.01252      6.51893         0.575933     -0.324268     -0.381525
     -0.59933      2.04470      3.38672         0.402451     -0.111059     -0.054617
      0.65548     -1.91973      8.24279         0.499950      0.286607     -0.103077
      0.70662     -1.90958     11.45012         0.153027      0.039157      0.141657
      0.88540     -4.96879      8.33274        -0.471510     -0.487394      0.317214
      2.05982      0.32184      3.37030        -0.405181     -1.045319      2.695866
      4.92677      1.90799      6.49569        -0.236615     -0.259808      0.067561
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75485296 eV

  ML energy  without entropy=     -316.75485296  ML energy(sigma->0) =     -316.75485296

      MLFF:  cpu time      0.0200: real time      0.0292
     LOOP+:  cpu time      0.0200: real time      0.0292
 Finite differences progress:
  Degree of freedom:  81/126
  Displacement:        1/  2
  Total:             161/252
  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

 
 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
 


--------------------------------------- Ionic step      163  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.52010   -22.74623   -13.01786    -5.24474    -1.56909     0.11772
  in kB     -22.94030   -45.29522   -25.92284   -10.44401    -3.12458     0.23442
  external pressure =      -31.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.39 kB
  Total+kin.   -22.940     -45.295     -25.923     -10.444      -3.125       0.234
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.150647     -0.869737     -1.515262
     -3.22917      2.43406      9.31778        -1.879171     -5.816734     -0.824704
      1.30435     -2.44263      4.67861        -0.171188     -0.167275     -0.039009
      0.37187     -2.35379      5.20558        -0.244757      0.392862      0.449938
      1.29827     -2.43113      3.60230         0.154498      0.205934     -0.284781
      2.15768     -2.84909      5.19020         0.392570      0.129338      0.358065
     -5.12978     -1.65336      9.76418         0.007600     -0.026481      0.004078
     -4.28329     -3.29170      7.86731        -0.082017     -0.021339     -0.006308
     -3.41999     -0.78117      7.91444         0.223062     -1.035866     -0.539970
     -1.79607      0.15428      9.82600         1.197828     -0.696144      0.404251
     -1.74916      1.38561      2.46678        -0.035936      0.013893     -0.031451
     -1.70967      1.12952      7.37283         0.074006      0.095675      0.065292
     -1.03999      1.90162      4.93680        -0.203369      0.071988      0.106009
     -0.85112      3.56971      6.97328        -0.264059     -0.042144      0.310423
     -0.83506     -1.35652      7.85285        -0.338620      0.294333     -0.021124
     -0.61020     -1.07006     11.90730        -0.027470      0.017835      0.091512
     -3.58018      1.17288      9.17691         0.460659      7.796439      1.221855
      0.69625     -3.47497      7.74305         0.013530     -0.022941     -0.232119
      0.75016      5.64972      6.69801         0.011702     -0.010087     -0.002783
      0.78321      1.23474      3.10182        -0.429715      0.363354     -0.382333
      0.87286     -1.81622      9.84740        -0.112083     -0.039384     -0.064147
      0.87921      1.55685      6.75592        -0.344442      0.278047      0.224515
      1.46883     -4.91815      9.84039         0.112498      0.091818     -0.116089
      1.81578     -1.11327      7.49732        -0.198262     -0.237717      0.599766
      1.86417     -0.43121      4.90400        -0.016732     -0.114380     -0.897883
      1.88458     -5.80665      7.37163         0.170814      0.151719     -0.028125
      2.01866     -1.26277     12.16390         0.083280      0.047139      0.147694
      2.13396     -0.92664      2.36373         0.231252     -0.137642     -0.968575
      3.39190      1.19636      3.44257         0.679807      0.461447     -0.357950
      3.69668      0.91510      6.66566         0.276425      0.246867      0.124069
      4.52391      3.41849      6.99921         0.008056      0.070345      0.036231
     -4.68679     -1.74685      8.19835         0.304821      0.343584     -0.143708
     -1.93172     -0.21899      8.24223        -0.392418     -0.146204      0.135132
     -1.92472     -0.27409     11.38828         0.068023     -0.219842     -0.260966
     -0.74455      5.08303      6.42126         0.049955      0.504431     -0.146053
     -0.63884      2.01252      6.51893         0.577575     -0.328652     -0.379260
     -0.59933      2.04470      3.38672         0.398524     -0.124954     -0.053856
      0.65548     -1.91973      8.24279         0.502180      0.286713     -0.069233
      0.70662     -1.90958     11.45012         0.008025     -0.033500     -0.000455
      0.88540     -4.96879      8.33274        -0.470535     -0.482436      0.319023
      2.05982      0.32184      3.37030        -0.404782     -1.042732      2.700279
      4.92677      1.90799      6.49569        -0.240486     -0.247572      0.068012
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75597952 eV

  ML energy  without entropy=     -316.75597952  ML energy(sigma->0) =     -316.75597952

      MLFF:  cpu time      0.0279: real time      0.0283
     LOOP+:  cpu time      0.0279: real time      0.0283
 Finite differences progress:
  Degree of freedom:  81/126
  Displacement:        2/  2
  Total:             162/252
  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

 
 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
 


--------------------------------------- Ionic step      164  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.29856   -22.69715   -12.91933    -5.45747    -1.60987     0.06259
  in kB     -22.49915   -45.19748   -25.72663   -10.86762    -3.20577     0.12465
  external pressure =      -31.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.14 kB
  Total+kin.   -22.499     -45.197     -25.727     -10.868      -3.206       0.125
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.150034     -0.867308     -1.515081
     -3.22917      2.43406      9.31778        -1.879149     -5.818838     -0.825346
      1.30435     -2.44263      4.67861        -0.172494     -0.165475     -0.042207
      0.37187     -2.35379      5.20558        -0.245111      0.392612      0.449842
      1.29827     -2.43113      3.60230         0.155216      0.202627     -0.283774
      2.15768     -2.84909      5.19020         0.393336      0.129019      0.357742
     -5.12978     -1.65336      9.76418         0.019919     -0.034969      0.027886
     -4.28329     -3.29170      7.86731        -0.075094     -0.036516     -0.010575
     -3.41999     -0.78117      7.91444         0.239377     -1.031998     -0.543271
     -1.79607      0.15428      9.82600         1.201960     -0.693963      0.402010
     -1.74916      1.38561      2.46678        -0.035377      0.012917     -0.031461
     -1.70967      1.12952      7.37283         0.074145      0.094413      0.065341
     -1.03999      1.90162      4.93680        -0.202368      0.068245      0.102399
     -0.85112      3.56971      6.97328        -0.264803     -0.060948      0.310052
     -0.83506     -1.35652      7.85285        -0.333151      0.292549     -0.018800
     -0.61020     -1.07006     11.90730        -0.011455      0.015625      0.087348
     -3.58018      1.17288      9.17691         0.460921      7.800739      1.222536
      0.69625     -3.47497      7.74305         0.014330     -0.017356     -0.229617
      0.75016      5.64972      6.69801         0.052449     -0.007494     -0.011022
      0.78321      1.23474      3.10182        -0.417742      0.340769     -0.390686
      0.87286     -1.81622      9.84740        -0.094907     -0.031798     -0.031854
      0.87921      1.55685      6.75592        -0.342084      0.274514      0.224059
      1.46883     -4.91815      9.84039         0.113637      0.093601     -0.113479
      1.81578     -1.11327      7.49732        -0.199731     -0.239390      0.601985
      1.86417     -0.43121      4.90400        -0.022568     -0.115547     -0.908573
      1.88458     -5.80665      7.37163         0.173045      0.154073     -0.027203
      2.01866     -1.26277     12.17390        -0.146289      0.045862     -0.057517
      2.14396     -0.92664      2.36373         0.056444     -0.021651     -0.849773
      3.39190      1.19636      3.44257         0.680677      0.473167     -0.350843
      3.69668      0.91510      6.66566         0.276408      0.247468      0.124264
      4.52391      3.41849      6.99921         0.011872      0.078858      0.030574
     -4.68679     -1.74685      8.19835         0.396861      0.305926     -0.038483
     -1.93172     -0.21899      8.24223        -0.401090     -0.147743      0.136287
     -1.92472     -0.27409     11.38828         0.047896     -0.229200     -0.260441
     -0.74455      5.08303      6.42126         0.167858      0.433407     -0.232019
     -0.63884      2.01252      6.51893         0.576731     -0.318528     -0.376782
     -0.59933      2.04470      3.38672         0.391336     -0.111653     -0.051782
      0.65548     -1.91973      8.24279         0.500798      0.285288     -0.085592
      0.70662     -1.90958     11.45012         0.079777      0.004426      0.071258
      0.88540     -4.96879      8.33274        -0.475190     -0.488159      0.317683
      2.05982      0.32184      3.37030        -0.375877     -1.054234      2.689857
      4.92677      1.90799      6.49569        -0.240478     -0.253338      0.065058
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75787331 eV

  ML energy  without entropy=     -316.75787331  ML energy(sigma->0) =     -316.75787331

      MLFF:  cpu time      0.0198: real time      0.0271
     LOOP+:  cpu time      0.0198: real time      0.0271
 Finite differences progress:
  Degree of freedom:  82/126
  Displacement:        1/  2
  Total:             163/252
  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

 
 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
 


--------------------------------------- Ionic step      165  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.68929   -22.80139   -13.00156    -5.29794    -1.72372     0.24229
  in kB     -23.27721   -45.40506   -25.89038   -10.54994    -3.43249     0.48248
  external pressure =      -31.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.52 kB
  Total+kin.   -23.277     -45.405     -25.890     -10.550      -3.432       0.482
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.150847     -0.869377     -1.518288
     -3.22917      2.43406      9.31778        -1.879240     -5.815806     -0.824345
      1.30435     -2.44263      4.67861        -0.169878     -0.169364     -0.037071
      0.37187     -2.35379      5.20558        -0.244321      0.392650      0.449627
      1.29827     -2.43113      3.60230         0.154343      0.209310     -0.286420
      2.15768     -2.84909      5.19020         0.391474      0.129350      0.358491
     -5.12978     -1.65336      9.76418         0.023365     -0.029291      0.050720
     -4.28329     -3.29170      7.86731        -0.078231     -0.027652     -0.008827
     -3.41999     -0.78117      7.91444         0.237877     -1.032814     -0.540926
     -1.79607      0.15428      9.82600         1.198492     -0.698303      0.409427
     -1.74916      1.38561      2.46678        -0.040186      0.014641     -0.033445
     -1.70967      1.12952      7.37283         0.076149      0.097736      0.065194
     -1.03999      1.90162      4.93680        -0.204583      0.073191      0.111339
     -0.85112      3.56971      6.97328        -0.262517     -0.030256      0.317459
     -0.83506     -1.35652      7.85285        -0.334054      0.292480     -0.017128
     -0.61020     -1.07006     11.90730        -0.021158      0.016163      0.086340
     -3.58018      1.17288      9.17691         0.460429      7.796874      1.221980
      0.69625     -3.47497      7.74305         0.013264     -0.021743     -0.228190
      0.75016      5.64972      6.69801        -0.017594     -0.010165      0.011727
      0.78321      1.23474      3.10182        -0.440647      0.383738     -0.373335
      0.87286     -1.81622      9.84740        -0.095873     -0.032085     -0.031354
      0.87921      1.55685      6.75592        -0.345460      0.279590      0.226350
      1.46883     -4.91815      9.84039         0.111070      0.092918     -0.117715
      1.81578     -1.11327      7.49732        -0.199414     -0.239624      0.603782
      1.86417     -0.43121      4.90400        -0.010920     -0.113261     -0.885264
      1.88458     -5.80665      7.37163         0.170651      0.148913     -0.028690
      2.01866     -1.26277     12.17390        -0.145008      0.045292     -0.054606
      2.12396     -0.92664      2.36373         0.399341     -0.245009     -1.074833
      3.39190      1.19636      3.44257         0.680008      0.451291     -0.363845
      3.69668      0.91510      6.66566         0.276659      0.247963      0.124523
      4.52391      3.41849      6.99921         0.010729      0.079555      0.029857
     -4.68679     -1.74685      8.19835         0.399646      0.303857     -0.051065
     -1.93172     -0.21899      8.24223        -0.399499     -0.147897      0.131100
     -1.92472     -0.27409     11.38828         0.074099     -0.206263     -0.264259
     -0.74455      5.08303      6.42126        -0.072098      0.572549     -0.095395
     -0.63884      2.01252      6.51893         0.576766     -0.334458     -0.384035
     -0.59933      2.04470      3.38672         0.409599     -0.124282     -0.056707
      0.65548     -1.91973      8.24279         0.501322      0.288020     -0.086780
      0.70662     -1.90958     11.45012         0.083647      0.002310      0.070091
      0.88540     -4.96879      8.33274        -0.466755     -0.481680      0.318541
      2.05982      0.32184      3.37030        -0.434003     -1.035086      2.705436
      4.92677      1.90799      6.49569        -0.236640     -0.253973      0.070539
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75329011 eV

  ML energy  without entropy=     -316.75329011  ML energy(sigma->0) =     -316.75329011

      MLFF:  cpu time      0.0208: real time      0.0218
     LOOP+:  cpu time      0.0208: real time      0.0218
 Finite differences progress:
  Degree of freedom:  82/126
  Displacement:        2/  2
  Total:             164/252
  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

 
 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
 


--------------------------------------- Ionic step      166  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.60029   -22.60271   -12.86559    -5.28371    -1.52481     0.23026
  in kB     -23.09998   -45.00943   -25.61962   -10.52160    -3.03639     0.45853
  external pressure =      -31.24 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.24 kB
  Total+kin.   -23.100     -45.009     -25.620     -10.522      -3.036       0.459
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.149558     -0.869026     -1.519436
     -3.22917      2.43406      9.31778        -1.879351     -5.818817     -0.826106
      1.30435     -2.44263      4.67861        -0.166313     -0.158539     -0.045555
      0.37187     -2.35379      5.20558        -0.245773      0.392720      0.449047
      1.29827     -2.43113      3.60230         0.152461      0.203484     -0.281986
      2.15768     -2.84909      5.19020         0.392665      0.128488      0.358331
     -5.12978     -1.65336      9.76418         0.016291     -0.033278      0.059315
     -4.28329     -3.29170      7.86731        -0.079129     -0.025954     -0.008613
     -3.41999     -0.78117      7.91444         0.237479     -1.032477     -0.540709
     -1.79607      0.15428      9.82600         1.199467     -0.696359      0.405744
     -1.74916      1.38561      2.46678        -0.041446      0.013741     -0.033302
     -1.70967      1.12952      7.37283         0.076510      0.100823      0.064322
     -1.03999      1.90162      4.93680        -0.206255      0.074499      0.115519
     -0.85112      3.56971      6.97328        -0.278854     -0.005777      0.322239
     -0.83506     -1.35652      7.85285        -0.333831      0.293421     -0.018055
     -0.61020     -1.07006     11.90730        -0.017093      0.015569      0.086575
     -3.58018      1.17288      9.17691         0.461627      7.800784      1.222466
      0.69625     -3.47497      7.74305         0.015814     -0.015225     -0.230249
      0.75016      5.64972      6.69801         0.006620     -0.017987      0.001823
      0.78321      1.23474      3.10182        -0.452857      0.384457     -0.369968
      0.87286     -1.81622      9.84740        -0.095208     -0.031636     -0.031145
      0.87921      1.55685      6.75592        -0.348872      0.282133      0.226317
      1.46883     -4.91815      9.84039         0.115139      0.094462     -0.112803
      1.81578     -1.11327      7.49732        -0.199593     -0.239752      0.603635
      1.86417     -0.43121      4.90400        -0.019063     -0.121901     -0.880039
      1.88458     -5.80665      7.37163         0.174292      0.149563     -0.030186
      2.01866     -1.26277     12.17390        -0.145072      0.045355     -0.054410
      2.13396     -0.91664      2.36373         0.340262     -0.469907     -1.205576
      3.39190      1.19636      3.44257         0.702125      0.483605     -0.343317
      3.69668      0.91510      6.66566         0.276563      0.247861      0.125347
      4.52391      3.41849      6.99921         0.011201      0.079834      0.030842
     -4.68679     -1.74685      8.19835         0.400314      0.303210     -0.052454
     -1.93172     -0.21899      8.24223        -0.400279     -0.149972      0.134739
     -1.92472     -0.27409     11.38828         0.063928     -0.212913     -0.261083
     -0.74455      5.08303      6.42126        -0.023183      0.592271     -0.109056
     -0.63884      2.01252      6.51893         0.578620     -0.344416     -0.386967
     -0.59933      2.04470      3.38672         0.416649     -0.126254     -0.058778
      0.65548     -1.91973      8.24279         0.500944      0.284588     -0.086375
      0.70662     -1.90958     11.45012         0.081379      0.003174      0.069917
      0.88540     -4.96879      8.33274        -0.486718     -0.490793      0.319953
      2.05982      0.32184      3.37030        -0.414625     -0.858370      2.823805
      4.92677      1.90799      6.49569        -0.237278     -0.254692      0.066234
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75341415 eV

  ML energy  without entropy=     -316.75341415  ML energy(sigma->0) =     -316.75341415

      MLFF:  cpu time      0.0200: real time      0.0231
     LOOP+:  cpu time      0.0200: real time      0.0231
 Finite differences progress:
  Degree of freedom:  83/126
  Displacement:        1/  2
  Total:             165/252
  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

 
 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
 


--------------------------------------- Ionic step      167  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.38546   -22.89363   -13.04850    -5.47087    -1.80329     0.07400
  in kB     -22.67220   -45.58874   -25.98386   -10.89430    -3.59095     0.14736
  external pressure =      -31.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.41 kB
  Total+kin.   -22.672     -45.589     -25.984     -10.894      -3.591       0.147
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.151340     -0.867650     -1.513962
     -3.22917      2.43406      9.31778        -1.879016     -5.815744     -0.823587
      1.30435     -2.44263      4.67861        -0.176191     -0.176319     -0.033620
      0.37187     -2.35379      5.20558        -0.243635      0.392549      0.450425
      1.29827     -2.43113      3.60230         0.157134      0.208335     -0.288258
      2.15768     -2.84909      5.19020         0.392141      0.129896      0.357871
     -5.12978     -1.65336      9.76418         0.027051     -0.030840      0.019440
     -4.28329     -3.29170      7.86731        -0.074190     -0.038217     -0.010794
     -3.41999     -0.78117      7.91444         0.239779     -1.032340     -0.543487
     -1.79607      0.15428      9.82600         1.200972     -0.695936      0.405730
     -1.74916      1.38561      2.46678        -0.034121      0.013809     -0.031616
     -1.70967      1.12952      7.37283         0.073788      0.091324      0.066218
     -1.03999      1.90162      4.93680        -0.200715      0.066950      0.098228
     -0.85112      3.56971      6.97328        -0.248164     -0.085990      0.305174
     -0.83506     -1.35652      7.85285        -0.333377      0.291607     -0.017862
     -0.61020     -1.07006     11.90730        -0.015549      0.016223      0.087122
     -3.58018      1.17288      9.17691         0.459711      7.796802      1.222039
      0.69625     -3.47497      7.74305         0.011785     -0.023864     -0.227540
      0.75016      5.64972      6.69801         0.027352      0.000477     -0.000872
      0.78321      1.23474      3.10182        -0.405784      0.340114     -0.393954
      0.87286     -1.81622      9.84740        -0.095582     -0.032240     -0.032055
      0.87921      1.55685      6.75592        -0.338658      0.271942      0.224084
      1.46883     -4.91815      9.84039         0.109584      0.092059     -0.118380
      1.81578     -1.11327      7.49732        -0.199550     -0.239257      0.602120
      1.86417     -0.43121      4.90400        -0.014443     -0.106869     -0.914080
      1.88458     -5.80665      7.37163         0.169408      0.153389     -0.025722
      2.01866     -1.26277     12.17390        -0.146232      0.045801     -0.057712
      2.13396     -0.93664      2.36373         0.116914      0.192220     -0.729419
      3.39190      1.19636      3.44257         0.658849      0.441018     -0.371174
      3.69668      0.91510      6.66566         0.276506      0.247571      0.123445
      4.52391      3.41849      6.99921         0.011394      0.078583      0.029591
     -4.68679     -1.74685      8.19835         0.396211      0.306569     -0.037111
     -1.93172     -0.21899      8.24223        -0.400296     -0.145649      0.132598
     -1.92472     -0.27409     11.38828         0.058181     -0.222426     -0.263634
     -0.74455      5.08303      6.42126         0.118800      0.416522     -0.217060
     -0.63884      2.01252      6.51893         0.574910     -0.308480     -0.373833
     -0.59933      2.04470      3.38672         0.384343     -0.109716     -0.049669
      0.65548     -1.91973      8.24279         0.501177      0.288704     -0.086011
      0.70662     -1.90958     11.45012         0.082073      0.003541      0.071422
      0.88540     -4.96879      8.33274        -0.455334     -0.479082      0.316300
      2.05982      0.32184      3.37030        -0.396043     -1.222763      2.580254
      4.92677      1.90799      6.49569        -0.239843     -0.252625      0.069352
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75615302 eV

  ML energy  without entropy=     -316.75615302  ML energy(sigma->0) =     -316.75615302

      MLFF:  cpu time      0.0210: real time      0.0214
     LOOP+:  cpu time      0.0210: real time      0.0214
 Finite differences progress:
  Degree of freedom:  83/126
  Displacement:        2/  2
  Total:             166/252
  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

 
 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
 


--------------------------------------- Ionic step      168  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.59612   -22.59254   -12.86110    -5.29903    -1.58003     0.22528
  in kB     -23.09169   -44.98916   -25.61068   -10.55210    -3.14637     0.44861
  external pressure =      -31.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.23 kB
  Total+kin.   -23.092     -44.989     -25.611     -10.552      -3.146       0.449
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.151288     -0.871269     -1.523916
     -3.22917      2.43406      9.31778        -1.879536     -5.817478     -0.823637
      1.30435     -2.44263      4.67861        -0.171980     -0.162136     -0.034391
      0.37187     -2.35379      5.20558        -0.243256      0.391224      0.449372
      1.29827     -2.43113      3.60230         0.154852      0.206092     -0.281833
      2.15768     -2.84909      5.19020         0.391021      0.129013      0.357212
     -5.12978     -1.65336      9.76418         0.008312     -0.019897      0.078577
     -4.28329     -3.29170      7.86731        -0.078800     -0.026239     -0.006499
     -3.41999     -0.78117      7.91444         0.235126     -1.034332     -0.539110
     -1.79607      0.15428      9.82600         1.199048     -0.697481      0.406739
     -1.74916      1.38561      2.46678        -0.039131      0.014229     -0.032745
     -1.70967      1.12952      7.37283         0.075165      0.097157      0.065046
     -1.03999      1.90162      4.93680        -0.204651      0.072835      0.108726
     -0.85112      3.56971      6.97328        -0.268865     -0.031657      0.310173
     -0.83506     -1.35652      7.85285        -0.334616      0.292787     -0.017213
     -0.61020     -1.07006     11.90730        -0.017518      0.015746      0.087041
     -3.58018      1.17288      9.17691         0.460120      7.795951      1.221797
      0.69625     -3.47497      7.74305         0.014580     -0.017969     -0.228735
      0.75016      5.64972      6.69801         0.001680     -0.010107     -0.002778
      0.78321      1.23474      3.10182        -0.438285      0.373582     -0.384152
      0.87286     -1.81622      9.84740        -0.095325     -0.031807     -0.030884
      0.87921      1.55685      6.75592        -0.346581      0.280555      0.226957
      1.46883     -4.91815      9.84039         0.114170      0.093844     -0.114251
      1.81578     -1.11327      7.49732        -0.200120     -0.240592      0.606858
      1.86417     -0.43121      4.90400        -0.023093     -0.108694     -0.860379
      1.88458     -5.80665      7.37163         0.173154      0.149496     -0.029437
      2.01866     -1.26277     12.17390        -0.143788      0.045498     -0.052309
      2.13396     -0.92664      2.37373         0.341160     -0.375684     -1.241152
      3.39190      1.19636      3.44257         0.692042      0.475707     -0.358164
      3.69668      0.91510      6.66566         0.278954      0.249379      0.126026
      4.52391      3.41849      6.99921         0.011598      0.080043      0.030877
     -4.68679     -1.74685      8.19835         0.402528      0.304605     -0.061858
     -1.93172     -0.21899      8.24223        -0.397913     -0.147162      0.132655
     -1.92472     -0.27409     11.38828         0.066442     -0.212166     -0.262346
     -0.74455      5.08303      6.42126        -0.020221      0.556793     -0.082488
     -0.63884      2.01252      6.51893         0.578596     -0.334167     -0.382269
     -0.59933      2.04470      3.38672         0.406653     -0.123332     -0.055754
      0.65548     -1.91973      8.24279         0.502010      0.286282     -0.087942
      0.70662     -1.90958     11.45012         0.080246      0.002298      0.068425
      0.88540     -4.96879      8.33274        -0.479226     -0.486793      0.319374
      2.05982      0.32184      3.37030        -0.413918     -0.909273      2.831555
      4.92677      1.90799      6.49569        -0.239343     -0.254881      0.066833
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.74541046 eV

  ML energy  without entropy=     -316.74541046  ML energy(sigma->0) =     -316.74541046

      MLFF:  cpu time      0.0213: real time      0.0217
     LOOP+:  cpu time      0.0213: real time      0.0217
 Finite differences progress:
  Degree of freedom:  84/126
  Displacement:        1/  2
  Total:             167/252
  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

 
 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
 


--------------------------------------- Ionic step      169  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.39046   -22.89944   -13.06206    -5.45643    -1.75213     0.08071
  in kB     -22.68216   -45.60031   -26.01085   -10.86555    -3.48906     0.16071
  external pressure =      -31.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.43 kB
  Total+kin.   -22.682     -45.600     -26.011     -10.866      -3.489       0.161
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.149605     -0.865425     -1.509551
     -3.22917      2.43406      9.31778        -1.878870     -5.817196     -0.826036
      1.30435     -2.44263      4.67861        -0.170495     -0.172745     -0.044863
      0.37187     -2.35379      5.20558        -0.246150      0.394041      0.450075
      1.29827     -2.43113      3.60230         0.154731      0.205753     -0.288255
      2.15768     -2.84909      5.19020         0.393774      0.129392      0.358973
     -5.12978     -1.65336      9.76418         0.035241     -0.044602     -0.000645
     -4.28329     -3.29170      7.86731        -0.074511     -0.037960     -0.012924
     -3.41999     -0.78117      7.91444         0.242148     -1.030475     -0.545099
     -1.79607      0.15428      9.82600         1.201390     -0.694802      0.404736
     -1.74916      1.38561      2.46678        -0.036417      0.013317     -0.032161
     -1.70967      1.12952      7.37283         0.075129      0.094991      0.065484
     -1.03999      1.90162      4.93680        -0.202300      0.068593      0.105017
     -0.85112      3.56971      6.97328        -0.258498     -0.059283      0.317473
     -0.83506     -1.35652      7.85285        -0.332589      0.292246     -0.018706
     -0.61020     -1.07006     11.90730        -0.015123      0.016051      0.086654
     -3.58018      1.17288      9.17691         0.461225      7.801653      1.222725
      0.69625     -3.47497      7.74305         0.013012     -0.021144     -0.229064
      0.75016      5.64972      6.69801         0.032433     -0.007472      0.003804
      0.78321      1.23474      3.10182        -0.419993      0.350654     -0.380009
      0.87286     -1.81622      9.84740        -0.095469     -0.032076     -0.032322
      0.87921      1.55685      6.75592        -0.340984      0.273559      0.223460
      1.46883     -4.91815      9.84039         0.110541      0.092672     -0.116948
      1.81578     -1.11327      7.49732        -0.199034     -0.238428      0.598919
      1.86417     -0.43121      4.90400        -0.010621     -0.119940     -0.932850
      1.88458     -5.80665      7.37163         0.170532      0.153463     -0.026464
      2.01866     -1.26277     12.17390        -0.147519      0.045645     -0.059826
      2.13396     -0.92664      2.35373         0.116114      0.100432     -0.690224
      3.39190      1.19636      3.44257         0.668675      0.448703     -0.356644
      3.69668      0.91510      6.66566         0.274142      0.246065      0.122773
      4.52391      3.41849      6.99921         0.011000      0.078368      0.029553
     -4.68679     -1.74685      8.19835         0.393969      0.305181     -0.027582
     -1.93172     -0.21899      8.24223        -0.402704     -0.148490      0.134708
     -1.92472     -0.27409     11.38828         0.055647     -0.223207     -0.262369
     -0.74455      5.08303      6.42126         0.115658      0.450799     -0.241984
     -0.63884      2.01252      6.51893         0.574943     -0.318853     -0.378545
     -0.59933      2.04470      3.38672         0.394276     -0.112571     -0.052734
      0.65548     -1.91973      8.24279         0.500126      0.287048     -0.084454
      0.70662     -1.90958     11.45012         0.083232      0.004427      0.072940
      0.88540     -4.96879      8.33274        -0.462762     -0.483048      0.316853
      2.05982      0.32184      3.37030        -0.396490     -1.172889      2.567355
      4.92677      1.90799      6.49569        -0.237806     -0.252446      0.068760
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.76471265 eV

  ML energy  without entropy=     -316.76471265  ML energy(sigma->0) =     -316.76471265

      MLFF:  cpu time      0.0198: real time      0.0242
     LOOP+:  cpu time      0.0198: real time      0.0242
 Finite differences progress:
  Degree of freedom:  84/126
  Displacement:        2/  2
  Total:             168/252
  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

 
 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
 


--------------------------------------- Ionic step      170  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.46826   -22.81627   -12.97617    -5.43397    -1.67211     0.13029
  in kB     -22.83708   -45.43469   -25.83983   -10.82082    -3.32972     0.25944
  external pressure =      -31.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.37 kB
  Total+kin.   -22.837     -45.435     -25.840     -10.821      -3.330       0.259
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.148803     -0.867914     -1.510041
     -3.22917      2.43406      9.31778        -1.878578     -5.817390     -0.823444
      1.30435     -2.44263      4.67861        -0.173474     -0.177005     -0.039005
      0.37187     -2.35379      5.20558        -0.244912      0.393056      0.450046
      1.29827     -2.43113      3.60230         0.154817      0.205808     -0.284695
      2.15768     -2.84909      5.19020         0.392859      0.129889      0.358521
     -5.12978     -1.65336      9.76418         0.020626     -0.031798      0.042022
     -4.28329     -3.29170      7.86731        -0.074675     -0.037476     -0.008891
     -3.41999     -0.78117      7.91444         0.238197     -1.032998     -0.542410
     -1.79607      0.15428      9.82600         1.200223     -0.697471      0.400156
     -1.74916      1.38561      2.46678        -0.029272      0.012338     -0.025518
     -1.70967      1.12952      7.37283         0.075625      0.096367      0.064369
     -1.03999      1.90162      4.93680        -0.200031      0.069450      0.102583
     -0.85112      3.56971      6.97328        -0.265031     -0.042939      0.313543
     -0.83506     -1.35652      7.85285        -0.335899      0.294709     -0.018703
     -0.61020     -1.07006     11.90730        -0.012940      0.011461      0.086260
     -3.58018      1.17288      9.17691         0.460457      7.798767      1.222367
      0.69625     -3.47497      7.74305         0.018184      0.006209     -0.232370
      0.75016      5.64972      6.69801         0.012451     -0.012571     -0.001119
      0.78321      1.23474      3.10182        -0.384142      0.357428     -0.379897
      0.87286     -1.81622      9.84740        -0.094970     -0.029743     -0.029467
      0.87921      1.55685      6.75592        -0.343260      0.276293      0.223168
      1.46883     -4.91815      9.84039         0.130074      0.104318     -0.087932
      1.81578     -1.11327      7.49732        -0.197935     -0.234941      0.599542
      1.86417     -0.43121      4.90400        -0.004816     -0.091550     -0.914632
      1.88458     -5.80665      7.37163         0.203827      0.142218     -0.048367
      2.01866     -1.26277     12.17390        -0.144699      0.045362     -0.055484
      2.13396     -0.92664      2.36373         0.230175     -0.114305     -0.953130
      3.40190      1.19636      3.44257         0.171165      0.196605     -0.366548
      3.69668      0.91510      6.66566         0.272293      0.245695      0.125801
      4.52391      3.41849      6.99921         0.010295      0.081292      0.033470
     -4.68679     -1.74685      8.19835         0.397730      0.307540     -0.045319
     -1.93172     -0.21899      8.24223        -0.399428     -0.148054      0.136115
     -1.92472     -0.27409     11.38828         0.059093     -0.198154     -0.248758
     -0.74455      5.08303      6.42126         0.058594      0.498600     -0.169179
     -0.63884      2.01252      6.51893         0.575979     -0.326375     -0.377449
     -0.59933      2.04470      3.38672         0.380901     -0.105438     -0.052268
      0.65548     -1.91973      8.24279         0.502449      0.272210     -0.088701
      0.70662     -1.90958     11.45012         0.079807      0.002854      0.069408
      0.88540     -4.96879      8.33274        -0.283121     -0.407769      0.317617
      2.05982      0.32184      3.37030        -0.196632     -0.923121      2.711265
      4.92677      1.90799      6.49569        -0.233202     -0.251456      0.047073
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.76069798 eV

  ML energy  without entropy=     -316.76069798  ML energy(sigma->0) =     -316.76069798

      MLFF:  cpu time      0.0203: real time      0.0226
     LOOP+:  cpu time      0.0203: real time      0.0226
 Finite differences progress:
  Degree of freedom:  85/126
  Displacement:        1/  2
  Total:             169/252
  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

 
 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
 


--------------------------------------- Ionic step      171  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.49911   -22.67253   -12.94685    -5.30234    -1.66316     0.17776
  in kB     -22.89850   -45.14846   -25.78143   -10.55870    -3.31190     0.35398
  external pressure =      -31.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.28 kB
  Total+kin.   -22.899     -45.148     -25.781     -10.559      -3.312       0.354
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.152090     -0.868784     -1.523413
     -3.22917      2.43406      9.31778        -1.879814     -5.817267     -0.826239
      1.30435     -2.44263      4.67861        -0.168970     -0.157837     -0.040270
      0.37187     -2.35379      5.20558        -0.244472      0.392235      0.449416
      1.29827     -2.43113      3.60230         0.154758      0.205983     -0.285462
      2.15768     -2.84909      5.19020         0.391940      0.128531      0.357684
     -5.12978     -1.65336      9.76418         0.022733     -0.032447      0.036658
     -4.28329     -3.29170      7.86731        -0.078642     -0.026706     -0.010544
     -3.41999     -0.78117      7.91444         0.239078     -1.031804     -0.541801
     -1.79607      0.15428      9.82600         1.200223     -0.694800      0.411307
     -1.74916      1.38561      2.46678        -0.046286      0.015220     -0.039414
     -1.70967      1.12952      7.37283         0.074656      0.095757      0.066181
     -1.03999      1.90162      4.93680        -0.206930      0.071976      0.111156
     -0.85112      3.56971      6.97328        -0.262291     -0.048115      0.313981
     -0.83506     -1.35652      7.85285        -0.331295      0.290312     -0.017221
     -0.61020     -1.07006     11.90730        -0.019684      0.020345      0.087451
     -3.58018      1.17288      9.17691         0.460904      7.798854      1.222148
      0.69625     -3.47497      7.74305         0.009324     -0.045178     -0.225503
      0.75016      5.64972      6.69801         0.021736     -0.004972      0.002030
      0.78321      1.23474      3.10182        -0.474978      0.366856     -0.384296
      0.87286     -1.81622      9.84740        -0.095817     -0.034111     -0.033730
      0.87921      1.55685      6.75592        -0.344245      0.277780      0.227220
      1.46883     -4.91815      9.84039         0.094844      0.082334     -0.142918
      1.81578     -1.11327      7.49732        -0.201216     -0.244096      0.606226
      1.86417     -0.43121      4.90400        -0.028690     -0.137264     -0.879206
      1.88458     -5.80665      7.37163         0.140380      0.160679     -0.007841
      2.01866     -1.26277     12.17390        -0.146621      0.045798     -0.056666
      2.13396     -0.92664      2.36373         0.229507     -0.157572     -0.976490
      3.38190      1.19636      3.44257         1.188280      0.729459     -0.347317
      3.69668      0.91510      6.66566         0.280751      0.249735      0.122953
      4.52391      3.41849      6.99921         0.012291      0.077121      0.026963
     -4.68679     -1.74685      8.19835         0.398778      0.302223     -0.044181
     -1.93172     -0.21899      8.24223        -0.401171     -0.147586      0.131238
     -1.92472     -0.27409     11.38828         0.062973     -0.237216     -0.275955
     -0.74455      5.08303      6.42126         0.033976      0.511334     -0.154443
     -0.63884      2.01252      6.51893         0.577519     -0.326576     -0.383357
     -0.59933      2.04470      3.38672         0.420149     -0.130548     -0.056232
      0.65548     -1.91973      8.24279         0.499660      0.301140     -0.083660
      0.70662     -1.90958     11.45012         0.083653      0.003862      0.071930
      0.88540     -4.96879      8.33274        -0.647851     -0.555540      0.318512
      2.05982      0.32184      3.37030        -0.623194     -1.173284      2.684551
      4.92677      1.90799      6.49569        -0.243859     -0.255829      0.088555
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.74709452 eV

  ML energy  without entropy=     -316.74709452  ML energy(sigma->0) =     -316.74709452

      MLFF:  cpu time      0.0201: real time      0.0321
     LOOP+:  cpu time      0.0201: real time      0.0321
 Finite differences progress:
  Degree of freedom:  85/126
  Displacement:        2/  2
  Total:             170/252
  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

 
 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
 


--------------------------------------- Ionic step      172  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.52380   -22.80102   -12.98563    -5.42894    -1.68618     0.15081
  in kB     -22.94767   -45.40432   -25.85866   -10.81081    -3.35774     0.30030
  external pressure =      -31.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.40 kB
  Total+kin.   -22.948     -45.404     -25.859     -10.811      -3.358       0.300
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.150540     -0.867131     -1.511534
     -3.22917      2.43406      9.31778        -1.878957     -5.816177     -0.824193
      1.30435     -2.44263      4.67861        -0.172563     -0.174010     -0.039697
      0.37187     -2.35379      5.20558        -0.245549      0.393049      0.450274
      1.29827     -2.43113      3.60230         0.154702      0.205534     -0.284273
      2.15768     -2.84909      5.19020         0.393056      0.129582      0.358397
     -5.12978     -1.65336      9.76418         0.020863     -0.031319      0.044279
     -4.28329     -3.29170      7.86731        -0.076809     -0.032543     -0.008909
     -3.41999     -0.78117      7.91444         0.238016     -1.032114     -0.541333
     -1.79607      0.15428      9.82600         1.199700     -0.696371      0.406212
     -1.74916      1.38561      2.46678        -0.036652      0.013252     -0.030311
     -1.70967      1.12952      7.37283         0.074965      0.096993      0.065158
     -1.03999      1.90162      4.93680        -0.202783      0.071021      0.107055
     -0.85112      3.56971      6.97328        -0.265151     -0.040669      0.314415
     -0.83506     -1.35652      7.85285        -0.336475      0.296287     -0.018008
     -0.61020     -1.07006     11.90730        -0.016933      0.015699      0.087391
     -3.58018      1.17288      9.17691         0.460403      7.798314      1.222353
      0.69625     -3.47497      7.74305         0.031753      0.011519     -0.233353
      0.75016      5.64972      6.69801         0.012962     -0.008711      0.002627
      0.78321      1.23474      3.10182        -0.426906      0.354550     -0.381383
      0.87286     -1.81622      9.84740        -0.095321     -0.029347     -0.027603
      0.87921      1.55685      6.75592        -0.343720      0.276790      0.224322
      1.46883     -4.91815      9.84039         0.123889      0.092040     -0.103023
      1.81578     -1.11327      7.49732        -0.196921     -0.233926      0.599887
      1.86417     -0.43121      4.90400        -0.000725     -0.101525     -0.912429
      1.88458     -5.80665      7.37163         0.175045      0.142423     -0.030651
      2.01866     -1.26277     12.17390        -0.145513      0.046110     -0.055277
      2.13396     -0.92664      2.36373         0.240598     -0.114790     -0.951408
      3.39190      1.20636      3.44257         0.415079      0.256511     -0.363221
      3.69668      0.91510      6.66566         0.274654      0.245538      0.124708
      4.52391      3.41849      6.99921         0.010810      0.080331      0.031864
     -4.68679     -1.74685      8.19835         0.398798      0.304197     -0.047554
     -1.93172     -0.21899      8.24223        -0.398256     -0.149811      0.132652
     -1.92472     -0.27409     11.38828         0.063820     -0.213359     -0.261649
     -0.74455      5.08303      6.42126         0.056175      0.495410     -0.172496
     -0.63884      2.01252      6.51893         0.576860     -0.329137     -0.380829
     -0.59933      2.04470      3.38672         0.398411     -0.116606     -0.054936
      0.65548     -1.91973      8.24279         0.502161      0.268405     -0.090845
      0.70662     -1.90958     11.45012         0.082674      0.001680      0.068013
      0.88540     -4.96879      8.33274        -0.396804     -0.419484      0.318683
      2.05982      0.32184      3.37030        -0.282992     -0.936104      2.707980
      4.92677      1.90799      6.49569        -0.235823     -0.252098      0.058643
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.76003188 eV

  ML energy  without entropy=     -316.76003188  ML energy(sigma->0) =     -316.76003188

      MLFF:  cpu time      0.0213: real time      0.0218
     LOOP+:  cpu time      0.0213: real time      0.0218
 Finite differences progress:
  Degree of freedom:  86/126
  Displacement:        1/  2
  Total:             171/252
  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

 
 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
 


--------------------------------------- Ionic step      173  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.45537   -22.70194   -12.93718    -5.32152    -1.64973     0.15684
  in kB     -22.81141   -45.20701   -25.76217   -10.59690    -3.28516     0.31231
  external pressure =      -31.26 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.26 kB
  Total+kin.   -22.811     -45.207     -25.762     -10.597      -3.285       0.312
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.150357     -0.869592     -1.521900
     -3.22917      2.43406      9.31778        -1.879440     -5.818482     -0.825492
      1.30435     -2.44263      4.67861        -0.169893     -0.160829     -0.039587
      0.37187     -2.35379      5.20558        -0.243835      0.392221      0.449184
      1.29827     -2.43113      3.60230         0.154901      0.206345     -0.285896
      2.15768     -2.84909      5.19020         0.391734      0.128815      0.357815
     -5.12978     -1.65336      9.76418         0.022503     -0.032940      0.034381
     -4.28329     -3.29170      7.86731        -0.076507     -0.031658     -0.010520
     -3.41999     -0.78117      7.91444         0.239256     -1.032692     -0.542875
     -1.79607      0.15428      9.82600         1.200750     -0.695887      0.405265
     -1.74916      1.38561      2.46678        -0.038892      0.014298     -0.034614
     -1.70967      1.12952      7.37283         0.075316      0.095142      0.065383
     -1.03999      1.90162      4.93680        -0.204179      0.070398      0.106661
     -0.85112      3.56971      6.97328        -0.262171     -0.050394      0.313110
     -0.83506     -1.35652      7.85285        -0.330724      0.288745     -0.017924
     -0.61020     -1.07006     11.90730        -0.015686      0.016118      0.086318
     -3.58018      1.17288      9.17691         0.460955      7.799309      1.222157
      0.69625     -3.47497      7.74305        -0.003826     -0.050158     -0.224660
      0.75016      5.64972      6.69801         0.021275     -0.008830     -0.001749
      0.78321      1.23474      3.10182        -0.431303      0.369726     -0.382697
      0.87286     -1.81622      9.84740        -0.095469     -0.034536     -0.035596
      0.87921      1.55685      6.75592        -0.343803      0.277299      0.226080
      1.46883     -4.91815      9.84039         0.100894      0.094376     -0.128158
      1.81578     -1.11327      7.49732        -0.202229     -0.245086      0.605883
      1.86417     -0.43121      4.90400        -0.033023     -0.127220     -0.881202
      1.88458     -5.80665      7.37163         0.168541      0.160550     -0.025181
      2.01866     -1.26277     12.17390        -0.145801      0.045045     -0.056864
      2.13396     -0.92664      2.36373         0.218720     -0.157383     -0.978417
      3.39190      1.18636      3.44257         0.947782      0.668859     -0.351122
      3.69668      0.91510      6.66566         0.278424      0.249907      0.124069
      4.52391      3.41849      6.99921         0.011800      0.078062      0.028547
     -4.68679     -1.74685      8.19835         0.397713      0.305599     -0.041958
     -1.93172     -0.21899      8.24223        -0.402326     -0.145842      0.134705
     -1.92472     -0.27409     11.38828         0.058214     -0.222180     -0.263133
     -0.74455      5.08303      6.42126         0.036365      0.514591     -0.151079
     -0.63884      2.01252      6.51893         0.576651     -0.323823     -0.379956
     -0.59933      2.04470      3.38672         0.402504     -0.119280     -0.053521
      0.65548     -1.91973      8.24279         0.499958      0.304872     -0.081520
      0.70662     -1.90958     11.45012         0.080782      0.005061      0.073330
      0.88540     -4.96879      8.33274        -0.542713     -0.550215      0.317613
      2.05982      0.32184      3.37030        -0.531531     -1.153091      2.688092
      4.92677      1.90799      6.49569        -0.241333     -0.255218      0.077027
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75078415 eV

  ML energy  without entropy=     -316.75078415  ML energy(sigma->0) =     -316.75078415

      MLFF:  cpu time      0.0195: real time      0.0250
     LOOP+:  cpu time      0.0195: real time      0.0250
 Finite differences progress:
  Degree of freedom:  86/126
  Displacement:        2/  2
  Total:             172/252
  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

 
 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
 


--------------------------------------- Ionic step      174  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.51762   -22.76806   -12.94290    -5.38335    -1.67458     0.17333
  in kB     -22.93537   -45.33870   -25.77357   -10.72002    -3.33464     0.34515
  external pressure =      -31.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.35 kB
  Total+kin.   -22.935     -45.339     -25.774     -10.720      -3.335       0.345
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.146292     -0.866486     -1.520451
     -3.22917      2.43406      9.31778        -1.879314     -5.817447     -0.825407
      1.30435     -2.44263      4.67861        -0.170400     -0.161167     -0.037521
      0.37187     -2.35379      5.20558        -0.244746      0.392644      0.449420
      1.29827     -2.43113      3.60230         0.154278      0.204689     -0.284999
      2.15768     -2.84909      5.19020         0.392667      0.128494      0.357702
     -5.12978     -1.65336      9.76418         0.021434     -0.031494      0.041741
     -4.28329     -3.29170      7.86731        -0.076215     -0.032101     -0.009159
     -3.41999     -0.78117      7.91444         0.238655     -1.032464     -0.541489
     -1.79607      0.15428      9.82600         1.200052     -0.695966      0.407582
     -1.74916      1.38561      2.46678        -0.035653      0.013695     -0.029448
     -1.70967      1.12952      7.37283         0.074599      0.096217      0.065835
     -1.03999      1.90162      4.93680        -0.202807      0.070936      0.106534
     -0.85112      3.56971      6.97328        -0.264425     -0.042919      0.313838
     -0.83506     -1.35652      7.85285        -0.333738      0.291993     -0.017748
     -0.61020     -1.07006     11.90730        -0.017807      0.017638      0.086991
     -3.58018      1.17288      9.17691         0.460707      7.797653      1.222218
      0.69625     -3.47497      7.74305         0.010155     -0.027760     -0.234238
      0.75016      5.64972      6.69801         0.015497     -0.006819      0.001384
      0.78321      1.23474      3.10182        -0.423377      0.361737     -0.388634
      0.87286     -1.81622      9.84740        -0.095809     -0.031844     -0.032385
      0.87921      1.55685      6.75592        -0.345272      0.277848      0.226216
      1.46883     -4.91815      9.84039         0.127972      0.100729     -0.107797
      1.81578     -1.11327      7.49732        -0.200664     -0.241169      0.605046
      1.86417     -0.43121      4.90400        -0.030323     -0.131833     -0.893866
      1.88458     -5.80665      7.37163         0.158538      0.153453     -0.028113
      2.01866     -1.26277     12.17390        -0.145407      0.046127     -0.055468
      2.13396     -0.92664      2.36373         0.236258     -0.122105     -0.965567
      3.39190      1.19636      3.45257         0.670574      0.456027     -0.404935
      3.69668      0.91510      6.66566         0.277019      0.247648      0.129476
      4.52391      3.41849      6.99921         0.010891      0.081352      0.031862
     -4.68679     -1.74685      8.19835         0.398366      0.304768     -0.046453
     -1.93172     -0.21899      8.24223        -0.400364     -0.147932      0.132280
     -1.92472     -0.27409     11.38828         0.063709     -0.222366     -0.266168
     -0.74455      5.08303      6.42126         0.050019      0.498984     -0.166316
     -0.63884      2.01252      6.51893         0.578049     -0.328338     -0.380594
     -0.59933      2.04470      3.38672         0.396405     -0.116781     -0.055249
      0.65548     -1.91973      8.24279         0.501680      0.289861     -0.085324
      0.70662     -1.90958     11.45012         0.082744      0.000361      0.070609
      0.88540     -4.96879      8.33274        -0.472155     -0.484030      0.348917
      2.05982      0.32184      3.37030        -0.396235     -1.036323      2.722045
      4.92677      1.90799      6.49569        -0.239265     -0.255507      0.057631
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75262788 eV

  ML energy  without entropy=     -316.75262788  ML energy(sigma->0) =     -316.75262788

      MLFF:  cpu time      0.0210: real time      0.0222
     LOOP+:  cpu time      0.0210: real time      0.0222
 Finite differences progress:
  Degree of freedom:  87/126
  Displacement:        1/  2
  Total:             173/252
  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

 
 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
 


--------------------------------------- Ionic step      175  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.47433   -22.73369   -12.98061    -5.37100    -1.66147     0.13377
  in kB     -22.84917   -45.27025   -25.84865   -10.69543    -3.30853     0.26637
  external pressure =      -31.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.32 kB
  Total+kin.   -22.849     -45.270     -25.849     -10.695      -3.309       0.266
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.154529     -0.870161     -1.512981
     -3.22917      2.43406      9.31778        -1.879079     -5.817180     -0.824293
      1.30435     -2.44263      4.67861        -0.172033     -0.173632     -0.041803
      0.37187     -2.35379      5.20558        -0.244653      0.392612      0.450054
      1.29827     -2.43113      3.60230         0.155310      0.207197     -0.285169
      2.15768     -2.84909      5.19020         0.392124      0.129877      0.358525
     -5.12978     -1.65336      9.76418         0.021928     -0.032770      0.036930
     -4.28329     -3.29170      7.86731        -0.077104     -0.032096     -0.010272
     -3.41999     -0.78117      7.91444         0.238619     -1.032342     -0.542718
     -1.79607      0.15428      9.82600         1.200403     -0.696300      0.403897
     -1.74916      1.38561      2.46678        -0.039900      0.013857     -0.035482
     -1.70967      1.12952      7.37283         0.075685      0.095909      0.064704
     -1.03999      1.90162      4.93680        -0.204156      0.070490      0.107193
     -0.85112      3.56971      6.97328        -0.262890     -0.048154      0.313668
     -0.83506     -1.35652      7.85285        -0.333450      0.293023     -0.018178
     -0.61020     -1.07006     11.90730        -0.014812      0.014173      0.086709
     -3.58018      1.17288      9.17691         0.460655      7.799978      1.222286
      0.69625     -3.47497      7.74305         0.017454     -0.011349     -0.223572
      0.75016      5.64972      6.69801         0.018742     -0.010744     -0.000492
      0.78321      1.23474      3.10182        -0.434986      0.362561     -0.375448
      0.87286     -1.81622      9.84740        -0.094979     -0.032056     -0.030830
      0.87921      1.55685      6.75592        -0.342238      0.276231      0.224201
      1.46883     -4.91815      9.84039         0.096948      0.085841     -0.123377
      1.81578     -1.11327      7.49732        -0.198495     -0.237875      0.600744
      1.86417     -0.43121      4.90400        -0.003399     -0.097156     -0.899792
      1.88458     -5.80665      7.37163         0.185240      0.149549     -0.027716
      2.01866     -1.26277     12.17390        -0.145912      0.045025     -0.056680
      2.13396     -0.92664      2.36373         0.223257     -0.149962     -0.964047
      3.39190      1.19636      3.43257         0.689795      0.468123     -0.310125
      3.69668      0.91510      6.66566         0.276075      0.247806      0.119409
      4.52391      3.41849      6.99921         0.011709      0.077043      0.028559
     -4.68679     -1.74685      8.19835         0.398141      0.305039     -0.043053
     -1.93172     -0.21899      8.24223        -0.400245     -0.147698      0.135079
     -1.92472     -0.27409     11.38828         0.058324     -0.213133     -0.258596
     -0.74455      5.08303      6.42126         0.042582      0.510986     -0.157302
     -0.63884      2.01252      6.51893         0.575445     -0.324619     -0.380182
     -0.59933      2.04470      3.38672         0.404531     -0.119124     -0.053204
      0.65548     -1.91973      8.24279         0.500426      0.283545     -0.087022
      0.70662     -1.90958     11.45012         0.080719      0.006384      0.070750
      0.88540     -4.96879      8.33274        -0.470929     -0.486300      0.287280
      2.05982      0.32184      3.37030        -0.412370     -1.050745      2.674319
      4.92677      1.90799      6.49569        -0.237955     -0.251850      0.078028
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75977604 eV

  ML energy  without entropy=     -316.75977604  ML energy(sigma->0) =     -316.75977604

      MLFF:  cpu time      0.0197: real time      0.0237
     LOOP+:  cpu time      0.0197: real time      0.0237
 Finite differences progress:
  Degree of freedom:  87/126
  Displacement:        2/  2
  Total:             174/252
  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

 
 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
 


--------------------------------------- Ionic step      176  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.51943   -22.62734   -12.95418    -5.26819    -1.72060     0.09131
  in kB     -22.93898   -45.05846   -25.79603   -10.49069    -3.42628     0.18182
  external pressure =      -31.26 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.26 kB
  Total+kin.   -22.939     -45.058     -25.796     -10.491      -3.426       0.182
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651         0.034238     -0.809704     -1.520649
     -3.22917      2.43406      9.31778        -1.879543     -5.817076     -0.824642
      1.30435     -2.44263      4.67861        -0.172399     -0.173068     -0.039895
      0.37187     -2.35379      5.20558        -0.244386      0.393627      0.449845
      1.29827     -2.43113      3.60230         0.155080      0.206926     -0.285002
      2.15768     -2.84909      5.19020         0.392525      0.130070      0.358382
     -5.12978     -1.65336      9.76418         0.021889     -0.031904      0.040177
     -4.28329     -3.29170      7.86731        -0.073318     -0.027194     -0.008027
     -3.41999     -0.78117      7.91444         0.239377     -1.031972     -0.542012
     -1.79607      0.15428      9.82600         1.200820     -0.696121      0.404820
     -1.74916      1.38561      2.46678        -0.000380      0.026277     -0.015867
     -1.70967      1.12952      7.37283         0.079304      0.096859      0.064482
     -1.03999      1.90162      4.93680        -0.199873      0.070613      0.115778
     -0.85112      3.56971      6.97328        -0.261365     -0.048849      0.313923
     -0.83506     -1.35652      7.85285        -0.330853      0.293157     -0.018826
     -0.61020     -1.07006     11.90730        -0.017490      0.017678      0.086479
     -3.58018      1.17288      9.17691         0.460872      7.798873      1.222089
      0.69625     -3.47497      7.74305         0.013548     -0.013768     -0.232072
      0.75016      5.64972      6.69801         0.016734     -0.009491      0.000282
      0.78321      1.23474      3.10182        -0.421854      0.359649     -0.378918
      0.87286     -1.81622      9.84740        -0.094637     -0.029147     -0.036486
      0.87921      1.55685      6.75592        -0.317697      0.271169      0.226512
      1.46883     -4.91815      9.84039         0.121924      0.106692     -0.142202
      1.81578     -1.11327      7.49732        -0.188126     -0.225865      0.596108
      1.86417     -0.43121      4.90400        -0.008978     -0.104211     -0.881623
      1.88458     -5.80665      7.37163         0.172299      0.150047     -0.031600
      2.01866     -1.26277     12.17390        -0.144527      0.047801     -0.055950
      2.13396     -0.92664      2.36373         0.229673     -0.135959     -0.962405
      3.39190      1.19636      3.44257         0.676190      0.460359     -0.356863
      3.70668      0.91510      6.66566        -0.195681     -0.004912      0.152415
      4.52391      3.41849      6.99921         0.008919      0.098847      0.030529
     -4.68679     -1.74685      8.19835         0.397005      0.302238     -0.045916
     -1.93172     -0.21899      8.24223        -0.402882     -0.148363      0.134859
     -1.92472     -0.27409     11.38828         0.061123     -0.216898     -0.260582
     -0.74455      5.08303      6.42126         0.046380      0.506077     -0.162896
     -0.63884      2.01252      6.51893         0.564065     -0.321963     -0.384442
     -0.59933      2.04470      3.38672         0.385339     -0.123843     -0.069240
      0.65548     -1.91973      8.24279         0.494862      0.278831     -0.079385
      0.70662     -1.90958     11.45012         0.081817     -0.006355      0.073984
      0.88540     -4.96879      8.33274        -0.462907     -0.484311      0.333598
      2.05982      0.32184      3.37030        -0.405255     -1.040260      2.689601
      4.92677      1.90799      6.49569        -0.031833     -0.114554      0.041638
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75684166 eV

  ML energy  without entropy=     -316.75684166  ML energy(sigma->0) =     -316.75684166

      MLFF:  cpu time      0.0207: real time      0.0221
     LOOP+:  cpu time      0.0207: real time      0.0221
 Finite differences progress:
  Degree of freedom:  88/126
  Displacement:        1/  2
  Total:             175/252
  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

 
 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
 


--------------------------------------- Ionic step      177  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.45038   -22.86212   -12.96810    -5.47019    -1.61714     0.21503
  in kB     -22.80147   -45.52600   -25.82375   -10.89294    -3.22026     0.42820
  external pressure =      -31.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.38 kB
  Total+kin.   -22.801     -45.526     -25.824     -10.893      -3.220       0.428
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.345303     -0.931586     -1.512999
     -3.22917      2.43406      9.31778        -1.878853     -5.817599     -0.825049
      1.30435     -2.44263      4.67861        -0.170032     -0.161686     -0.039426
      0.37187     -2.35379      5.20558        -0.245041      0.391602      0.449614
      1.29827     -2.43113      3.60230         0.154512      0.204982     -0.285162
      2.15768     -2.84909      5.19020         0.392287      0.128264      0.357830
     -5.12978     -1.65336      9.76418         0.021476     -0.032359      0.038466
     -4.28329     -3.29170      7.86731        -0.080005     -0.036967     -0.011402
     -3.41999     -0.78117      7.91444         0.237887     -1.032834     -0.542200
     -1.79607      0.15428      9.82600         1.199628     -0.696154      0.406642
     -1.74916      1.38561      2.46678        -0.074667      0.001543     -0.048885
     -1.70967      1.12952      7.37283         0.070957      0.095255      0.066077
     -1.03999      1.90162      4.93680        -0.207117      0.070817      0.097926
     -0.85112      3.56971      6.97328        -0.265932     -0.042218      0.313587
     -0.83506     -1.35652      7.85285        -0.336378      0.291860     -0.017079
     -0.61020     -1.07006     11.90730        -0.015110      0.014100      0.087224
     -3.58018      1.17288      9.17691         0.460480      7.798756      1.222419
      0.69625     -3.47497      7.74305         0.014066     -0.025317     -0.225743
      0.75016      5.64972      6.69801         0.017511     -0.008077      0.000615
      0.78321      1.23474      3.10182        -0.436540      0.364651     -0.385135
      0.87286     -1.81622      9.84740        -0.096144     -0.034735     -0.026700
      0.87921      1.55685      6.75592        -0.370104      0.283003      0.223937
      1.46883     -4.91815      9.84039         0.102759      0.079968     -0.088943
      1.81578     -1.11327      7.49732        -0.211123     -0.253338      0.609819
      1.86417     -0.43121      4.90400        -0.024617     -0.124608     -0.911970
      1.88458     -5.80665      7.37163         0.171411      0.152936     -0.024283
      2.01866     -1.26277     12.17390        -0.146806      0.043342     -0.056194
      2.13396     -0.92664      2.36373         0.229924     -0.136016     -0.967217
      3.39190      1.19636      3.44257         0.684649      0.464129     -0.357808
      3.68668      0.91510      6.66566         0.750710      0.496125      0.097974
      4.52391      3.41849      6.99921         0.013669      0.059267      0.029830
     -4.68679     -1.74685      8.19835         0.399510      0.307542     -0.043576
     -1.93172     -0.21899      8.24223        -0.397679     -0.147254      0.132480
     -1.92472     -0.27409     11.38828         0.060917     -0.218514     -0.264147
     -0.74455      5.08303      6.42126         0.046150      0.503883     -0.160683
     -0.63884      2.01252      6.51893         0.589424     -0.330991     -0.376354
     -0.59933      2.04470      3.38672         0.415642     -0.112119     -0.039232
      0.65548     -1.91973      8.24279         0.507250      0.294492     -0.093024
      0.70662     -1.90958     11.45012         0.081644      0.013183      0.067331
      0.88540     -4.96879      8.33274        -0.479099     -0.485498      0.302543
      2.05982      0.32184      3.37030        -0.404811     -1.047801      2.706485
      4.92677      1.90799      6.49569        -0.437104     -0.384030      0.092411
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75130437 eV

  ML energy  without entropy=     -316.75130437  ML energy(sigma->0) =     -316.75130437

      MLFF:  cpu time      0.0200: real time      0.0237
     LOOP+:  cpu time      0.0200: real time      0.0237
 Finite differences progress:
  Degree of freedom:  88/126
  Displacement:        2/  2
  Total:             176/252
  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

 
 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
 


--------------------------------------- Ionic step      178  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.40355   -22.58669   -12.96154    -5.25257    -1.69014     0.10284
  in kB     -22.70822   -44.97752   -25.81069   -10.45959    -3.36562     0.20478
  external pressure =      -31.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.17 kB
  Total+kin.   -22.708     -44.978     -25.811     -10.460      -3.366       0.205
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.088168     -0.834046     -1.518608
     -3.22917      2.43406      9.31778        -1.879241     -5.817100     -0.824805
      1.30435     -2.44263      4.67861        -0.171652     -0.170556     -0.039459
      0.37187     -2.35379      5.20558        -0.244524      0.393068      0.449879
      1.29827     -2.43113      3.60230         0.154997      0.206328     -0.285292
      2.15768     -2.84909      5.19020         0.392139      0.128873      0.357947
     -5.12978     -1.65336      9.76418         0.021859     -0.031716      0.039965
     -4.28329     -3.29170      7.86731        -0.075465     -0.031219     -0.009312
     -3.41999     -0.78117      7.91444         0.239148     -1.032021     -0.542058
     -1.79607      0.15428      9.82600         1.200082     -0.695795      0.405217
     -1.74916      1.38561      2.46678        -0.029083      0.010071     -0.028954
     -1.70967      1.12952      7.37283         0.074466      0.095755      0.065739
     -1.03999      1.90162      4.93680        -0.203158      0.070629      0.108235
     -0.85112      3.56971      6.97328        -0.263752     -0.045298      0.314092
     -0.83506     -1.35652      7.85285        -0.331114      0.293082     -0.019189
     -0.61020     -1.07006     11.90730        -0.018895      0.019280      0.086512
     -3.58018      1.17288      9.17691         0.460650      7.798786      1.222226
      0.69625     -3.47497      7.74305         0.014382     -0.015504     -0.231144
      0.75016      5.64972      6.69801         0.016385     -0.008464      0.000711
      0.78321      1.23474      3.10182        -0.426844      0.360958     -0.380859
      0.87286     -1.81622      9.84740        -0.094332     -0.028720     -0.038205
      0.87921      1.55685      6.75592        -0.344195      0.273618      0.225531
      1.46883     -4.91815      9.84039         0.120914      0.092608     -0.129219
      1.81578     -1.11327      7.49732        -0.185522     -0.229521      0.595742
      1.86417     -0.43121      4.90400        -0.007986     -0.110270     -0.884768
      1.88458     -5.80665      7.37163         0.171953      0.150973     -0.029939
      2.01866     -1.26277     12.17390        -0.142263      0.049693     -0.055200
      2.13396     -0.92664      2.36373         0.229545     -0.135843     -0.963161
      3.39190      1.19636      3.44257         0.678383      0.460060     -0.357417
      3.69668      0.92510      6.66566         0.023221      0.038139      0.144810
      4.52391      3.41849      6.99921         0.025037      0.115112      0.030695
     -4.68679     -1.74685      8.19835         0.395868      0.303479     -0.046235
     -1.93172     -0.21899      8.24223        -0.401087     -0.147557      0.134082
     -1.92472     -0.27409     11.38828         0.063023     -0.218833     -0.261312
     -0.74455      5.08303      6.42126         0.046766      0.503957     -0.162536
     -0.63884      2.01252      6.51893         0.577004     -0.326566     -0.380904
     -0.59933      2.04470      3.38672         0.395538     -0.118922     -0.058127
      0.65548     -1.91973      8.24279         0.495106      0.280934     -0.079256
      0.70662     -1.90958     11.45012         0.081923     -0.013502      0.076898
      0.88540     -4.96879      8.33274        -0.466873     -0.483842      0.327465
      2.05982      0.32184      3.37030        -0.404887     -1.040347      2.692557
      4.92677      1.90799      6.49569        -0.099348     -0.109760      0.047655
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75787124 eV

  ML energy  without entropy=     -316.75787124  ML energy(sigma->0) =     -316.75787124

      MLFF:  cpu time      0.0212: real time      0.0216
     LOOP+:  cpu time      0.0212: real time      0.0216
 Finite differences progress:
  Degree of freedom:  89/126
  Displacement:        1/  2
  Total:             177/252
  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

 
 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
 


--------------------------------------- Ionic step      179  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.57608   -22.91499   -12.96103    -5.49691    -1.64627     0.20341
  in kB     -23.05178   -45.63127   -25.80966   -10.94615    -3.27826     0.40506
  external pressure =      -31.50 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.50 kB
  Total+kin.   -23.052     -45.631     -25.810     -10.946      -3.278       0.405
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.213436     -0.902140     -1.514865
     -3.22917      2.43406      9.31778        -1.879157     -5.817571     -0.824883
      1.30435     -2.44263      4.67861        -0.170793     -0.164243     -0.039864
      0.37187     -2.35379      5.20558        -0.244891      0.392184      0.449586
      1.29827     -2.43113      3.60230         0.154589      0.205582     -0.284868
      2.15768     -2.84909      5.19020         0.392666      0.129487      0.358279
     -5.12978     -1.65336      9.76418         0.021510     -0.032556      0.038681
     -4.28329     -3.29170      7.86731        -0.077840     -0.032976     -0.010102
     -3.41999     -0.78117      7.91444         0.238129     -1.032781     -0.542156
     -1.79607      0.15428      9.82600         1.200367     -0.696473      0.406231
     -1.74916      1.38561      2.46678        -0.046647      0.017450     -0.036058
     -1.70967      1.12952      7.37283         0.075839      0.096380      0.064797
     -1.03999      1.90162      4.93680        -0.203805      0.070803      0.105502
     -0.85112      3.56971      6.97328        -0.263541     -0.045813      0.313410
     -0.83506     -1.35652      7.85285        -0.336108      0.291951     -0.016735
     -0.61020     -1.07006     11.90730        -0.013722      0.012533      0.087191
     -3.58018      1.17288      9.17691         0.460707      7.798842      1.222278
      0.69625     -3.47497      7.74305         0.013236     -0.023592     -0.226659
      0.75016      5.64972      6.69801         0.017857     -0.009111      0.000177
      0.78321      1.23474      3.10182        -0.431564      0.363349     -0.383209
      0.87286     -1.81622      9.84740        -0.096454     -0.035135     -0.025021
      0.87921      1.55685      6.75592        -0.343260      0.280432      0.224887
      1.46883     -4.91815      9.84039         0.103821      0.093839     -0.101816
      1.81578     -1.11327      7.49732        -0.213735     -0.249525      0.610105
      1.86417     -0.43121      4.90400        -0.025690     -0.118487     -0.908924
      1.88458     -5.80665      7.37163         0.171757      0.152021     -0.025953
      2.01866     -1.26277     12.17390        -0.149050      0.041468     -0.056936
      2.13396     -0.92664      2.36373         0.230040     -0.136134     -0.966475
      3.39190      1.19636      3.44257         0.682423      0.464428     -0.357259
      3.69668      0.90510      6.66566         0.524155      0.453650      0.104915
      4.52391      3.41849      6.99921        -0.002137      0.043652      0.029766
     -4.68679     -1.74685      8.19835         0.400604      0.306325     -0.043282
     -1.93172     -0.21899      8.24223        -0.399502     -0.148087      0.133284
     -1.92472     -0.27409     11.38828         0.059042     -0.216606     -0.263407
     -0.74455      5.08303      6.42126         0.045769      0.506042     -0.161041
     -0.63884      2.01252      6.51893         0.576420     -0.326345     -0.379886
     -0.59933      2.04470      3.38672         0.405485     -0.117010     -0.050322
      0.65548     -1.91973      8.24279         0.506980      0.292356     -0.093093
      0.70662     -1.90958     11.45012         0.081539      0.020171      0.064462
      0.88540     -4.96879      8.33274        -0.475167     -0.486009      0.308680
      2.05982      0.32184      3.37030        -0.405104     -1.047708      2.703563
      4.92677      1.90799      6.49569        -0.371332     -0.394645      0.087020
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75292897 eV

  ML energy  without entropy=     -316.75292897  ML energy(sigma->0) =     -316.75292897

      MLFF:  cpu time      0.0202: real time      0.0230
     LOOP+:  cpu time      0.0202: real time      0.0230
 Finite differences progress:
  Degree of freedom:  89/126
  Displacement:        2/  2
  Total:             178/252
  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

 
 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
 


--------------------------------------- Ionic step      180  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.52730   -22.75858   -12.98947    -5.41172    -1.64932     0.18405
  in kB     -22.95464   -45.31981   -25.86630   -10.77651    -3.28433     0.36651
  external pressure =      -31.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.38 kB
  Total+kin.   -22.955     -45.320     -25.866     -10.777      -3.284       0.367
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.147616     -0.867495     -1.505525
     -3.22917      2.43406      9.31778        -1.879095     -5.817011     -0.824924
      1.30435     -2.44263      4.67861        -0.171706     -0.171551     -0.038864
      0.37187     -2.35379      5.20558        -0.244436      0.393217      0.449852
      1.29827     -2.43113      3.60230         0.155052      0.206686     -0.285178
      2.15768     -2.84909      5.19020         0.392453      0.129763      0.358088
     -5.12978     -1.65336      9.76418         0.021789     -0.031753      0.039964
     -4.28329     -3.29170      7.86731        -0.075487     -0.031137     -0.009443
     -3.41999     -0.78117      7.91444         0.238683     -1.032350     -0.541912
     -1.79607      0.15428      9.82600         1.199858     -0.695984      0.406350
     -1.74916      1.38561      2.46678        -0.025994      0.017315     -0.035389
     -1.70967      1.12952      7.37283         0.074698      0.096245      0.065650
     -1.03999      1.90162      4.93680        -0.203163      0.070793      0.107094
     -0.85112      3.56971      6.97328        -0.263871     -0.044688      0.314139
     -0.83506     -1.35652      7.85285        -0.334614      0.291580     -0.017580
     -0.61020     -1.07006     11.90730        -0.017034      0.016586      0.087100
     -3.58018      1.17288      9.17691         0.460678      7.798783      1.222516
      0.69625     -3.47497      7.74305         0.013809     -0.023933     -0.226995
      0.75016      5.64972      6.69801         0.016884     -0.008245      0.000928
      0.78321      1.23474      3.10182        -0.426023      0.360857     -0.381116
      0.87286     -1.81622      9.84740        -0.095697     -0.032755     -0.031613
      0.87921      1.55685      6.75592        -0.346243      0.278331      0.221885
      1.46883     -4.91815      9.84039         0.096938      0.081875     -0.103343
      1.81578     -1.11327      7.49732        -0.205161     -0.245872      0.602274
      1.86417     -0.43121      4.90400        -0.009484     -0.107412     -0.893011
      1.88458     -5.80665      7.37163         0.170823      0.153214     -0.025055
      2.01866     -1.26277     12.17390        -0.145395      0.046046     -0.055742
      2.13396     -0.92664      2.36373         0.229663     -0.135051     -0.963202
      3.39190      1.19636      3.44257         0.681823      0.462558     -0.352353
      3.69668      0.91510      6.67566         0.303757      0.267910      0.079722
      4.52391      3.41849      6.99921         0.013031      0.085268      0.023732
     -4.68679     -1.74685      8.19835         0.397979      0.304175     -0.045138
     -1.93172     -0.21899      8.24223        -0.399835     -0.147751      0.133237
     -1.92472     -0.27409     11.38828         0.062261     -0.219806     -0.264281
     -0.74455      5.08303      6.42126         0.047127      0.503157     -0.163364
     -0.63884      2.01252      6.51893         0.577742     -0.327304     -0.381071
     -0.59933      2.04470      3.38672         0.395208     -0.118541     -0.056576
      0.65548     -1.91973      8.24279         0.503664      0.292153     -0.087869
      0.70662     -1.90958     11.45012         0.082103      0.002595      0.070776
      0.88540     -4.96879      8.33274        -0.471485     -0.482522      0.305753
      2.05982      0.32184      3.37030        -0.410060     -1.044183      2.693610
      4.92677      1.90799      6.49569        -0.263620     -0.273763      0.106875
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75745983 eV

  ML energy  without entropy=     -316.75745983  ML energy(sigma->0) =     -316.75745983

      MLFF:  cpu time      0.0208: real time      0.0218
     LOOP+:  cpu time      0.0208: real time      0.0218
 Finite differences progress:
  Degree of freedom:  90/126
  Displacement:        1/  2
  Total:             179/252
  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

 
 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
 


--------------------------------------- Ionic step      181  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.46436   -22.74328   -12.93395    -5.34222    -1.68630     0.12392
  in kB     -22.82931   -45.28935   -25.75575   -10.63812    -3.35798     0.24676
  external pressure =      -31.29 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.29 kB
  Total+kin.   -22.829     -45.289     -25.756     -10.638      -3.358       0.247
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.152192     -0.868805     -1.527892
     -3.22917      2.43406      9.31778        -1.879304     -5.817657     -0.824762
      1.30435     -2.44263      4.67861        -0.170721     -0.163201     -0.040438
      0.37187     -2.35379      5.20558        -0.244986      0.392027      0.449622
      1.29827     -2.43113      3.60230         0.154538      0.205223     -0.284999
      2.15768     -2.84909      5.19020         0.392345      0.128585      0.358137
     -5.12978     -1.65336      9.76418         0.021578     -0.032518      0.038675
     -4.28329     -3.29170      7.86731        -0.077845     -0.033057     -0.009985
     -3.41999     -0.78117      7.91444         0.238591     -1.032455     -0.542301
     -1.79607      0.15428      9.82600         1.200599     -0.696289      0.405102
     -1.74916      1.38561      2.46678        -0.049611      0.010211     -0.029606
     -1.70967      1.12952      7.37283         0.075599      0.095885      0.064892
     -1.03999      1.90162      4.93680        -0.203807      0.070640      0.106634
     -0.85112      3.56971      6.97328        -0.263436     -0.046414      0.313367
     -0.83506     -1.35652      7.85285        -0.332581      0.293445     -0.018337
     -0.61020     -1.07006     11.90730        -0.015567      0.015210      0.086603
     -3.58018      1.17288      9.17691         0.460682      7.798847      1.221987
      0.69625     -3.47497      7.74305         0.013811     -0.015136     -0.230824
      0.75016      5.64972      6.69801         0.017352     -0.009309     -0.000029
      0.78321      1.23474      3.10182        -0.432410      0.363465     -0.382976
      0.87286     -1.81622      9.84740        -0.095093     -0.031134     -0.031593
      0.87921      1.55685      6.75592        -0.341266      0.275756      0.228527
      1.46883     -4.91815      9.84039         0.127990      0.104743     -0.127838
      1.81578     -1.11327      7.49732        -0.193992     -0.233171      0.603490
      1.86417     -0.43121      4.90400        -0.024241     -0.121523     -0.900698
      1.88458     -5.80665      7.37163         0.172908      0.149777     -0.030852
      2.01866     -1.26277     12.17390        -0.145933      0.045096     -0.056404
      2.13396     -0.92664      2.36373         0.229922     -0.136954     -0.966456
      3.39190      1.19636      3.44257         0.678975      0.461919     -0.362420
      3.69668      0.91510      6.65566         0.249333      0.228028      0.168799
      4.52391      3.41849      6.99921         0.009548      0.073035      0.036677
     -4.68679     -1.74685      8.19835         0.398531      0.305627     -0.044356
     -1.93172     -0.21899      8.24223        -0.400765     -0.147887      0.134128
     -1.92472     -0.27409     11.38828         0.059766     -0.215615     -0.260436
     -0.74455      5.08303      6.42126         0.045408      0.506854     -0.160200
     -0.63884      2.01252      6.51893         0.575723     -0.325628     -0.379724
     -0.59933      2.04470      3.38672         0.405820     -0.117407     -0.051869
      0.65548     -1.91973      8.24279         0.498434      0.281152     -0.084498
      0.70662     -1.90958     11.45012         0.081344      0.004199      0.070542
      0.88540     -4.96879      8.33274        -0.470639     -0.487384      0.330454
      2.05982      0.32184      3.37030        -0.399842     -1.043818      2.702578
      4.92677      1.90799      6.49569        -0.214564     -0.234362      0.029275
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75497274 eV

  ML energy  without entropy=     -316.75497274  ML energy(sigma->0) =     -316.75497274

      MLFF:  cpu time      0.0198: real time      0.0308
     LOOP+:  cpu time      0.0198: real time      0.0308
 Finite differences progress:
  Degree of freedom:  90/126
  Displacement:        2/  2
  Total:             180/252
  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

 
 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
 


--------------------------------------- Ionic step      182  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.45337   -22.64118   -12.93466    -5.39373    -1.65171     0.13302
  in kB     -22.80743   -45.08603   -25.75716   -10.74068    -3.28909     0.26489
  external pressure =      -31.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.22 kB
  Total+kin.   -22.807     -45.086     -25.757     -10.741      -3.289       0.265
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.154092     -0.870961     -1.517051
     -3.22917      2.43406      9.31778        -1.879270     -5.817332     -0.824900
      1.30435     -2.44263      4.67861        -0.171381     -0.167765     -0.039907
      0.37187     -2.35379      5.20558        -0.244751      0.392830      0.449800
      1.29827     -2.43113      3.60230         0.154688      0.205937     -0.285135
      2.15768     -2.84909      5.19020         0.392396      0.129282      0.358171
     -5.12978     -1.65336      9.76418         0.022257     -0.031709      0.042529
     -4.28329     -3.29170      7.86731        -0.072018     -0.031176     -0.007725
     -3.41999     -0.78117      7.91444         0.241713     -1.031225     -0.541032
     -1.79607      0.15428      9.82600         1.201359     -0.697119      0.408044
     -1.74916      1.38561      2.46678        -0.029292     -0.001770     -0.028033
     -1.70967      1.12952      7.37283         0.075751      0.096020      0.065554
     -1.03999      1.90162      4.93680        -0.202972      0.070241      0.110939
     -0.85112      3.56971      6.97328        -0.262839     -0.045532      0.314524
     -0.83506     -1.35652      7.85285        -0.333466      0.292580     -0.017991
     -0.61020     -1.07006     11.90730        -0.011963     -0.001498      0.088217
     -3.58018      1.17288      9.17691         0.460656      7.798900      1.222223
      0.69625     -3.47497      7.74305         0.013241     -0.018957     -0.229484
      0.75016      5.64972      6.69801         0.019540     -0.008897      0.001182
      0.78321      1.23474      3.10182        -0.425462      0.360981     -0.381030
      0.87286     -1.81622      9.84740        -0.102367     -0.031272     -0.033196
      0.87921      1.55685      6.75592        -0.341840      0.277399      0.225962
      1.46883     -4.91815      9.84039         0.107396      0.087771     -0.125670
      1.81578     -1.11327      7.49732        -0.198811     -0.238255      0.602439
      1.86417     -0.43121      4.90400        -0.015955     -0.113856     -0.895866
      1.88458     -5.80665      7.37163         0.173685      0.148585     -0.030202
      2.01866     -1.26277     12.17390        -0.142055      0.059809     -0.052792
      2.13396     -0.92664      2.36373         0.230364     -0.136088     -0.964522
      3.39190      1.19636      3.44257         0.679405      0.461744     -0.357751
      3.69668      0.91510      6.66566         0.274185      0.261287      0.126150
      4.53391      3.41849      6.99921        -0.058162      0.112007      0.055356
     -4.68679     -1.74685      8.19835         0.391338      0.303547     -0.051452
     -1.93172     -0.21899      8.24223        -0.402176     -0.148466      0.132193
     -1.92472     -0.27409     11.38828         0.053647     -0.212938     -0.264785
     -0.74455      5.08303      6.42126         0.044322      0.504855     -0.164140
     -0.63884      2.01252      6.51893         0.574499     -0.326297     -0.382891
     -0.59933      2.04470      3.38672         0.392101     -0.118593     -0.062313
      0.65548     -1.91973      8.24279         0.501033      0.286397     -0.085340
      0.70662     -1.90958     11.45012         0.115714      0.025022      0.065511
      0.88540     -4.96879      8.33274        -0.468447     -0.484802      0.322707
      2.05982      0.32184      3.37030        -0.406907     -1.042853      2.696918
      4.92677      1.90799      6.49569        -0.195065     -0.297834      0.054791
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75620394 eV

  ML energy  without entropy=     -316.75620394  ML energy(sigma->0) =     -316.75620394

      MLFF:  cpu time      0.0207: real time      0.0222
     LOOP+:  cpu time      0.0207: real time      0.0222
 Finite differences progress:
  Degree of freedom:  91/126
  Displacement:        1/  2
  Total:             181/252
  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

 
 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
 


--------------------------------------- Ionic step      183  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.53696   -22.86054   -12.98809    -5.35859    -1.68372     0.17512
  in kB     -22.97389   -45.52284   -25.86356   -10.67071    -3.35284     0.34872
  external pressure =      -31.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.45 kB
  Total+kin.   -22.974     -45.523     -25.864     -10.671      -3.353       0.349
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.146869     -0.865737     -1.516358
     -3.22917      2.43406      9.31778        -1.879127     -5.817332     -0.824786
      1.30435     -2.44263      4.67861        -0.171042     -0.166997     -0.039403
      0.37187     -2.35379      5.20558        -0.244670      0.392415      0.449679
      1.29827     -2.43113      3.60230         0.154898      0.205962     -0.285044
      2.15768     -2.84909      5.19020         0.392407      0.129076      0.358063
     -5.12978     -1.65336      9.76418         0.021101     -0.032562      0.036089
     -4.28329     -3.29170      7.86731        -0.081254     -0.032994     -0.011675
     -3.41999     -0.78117      7.91444         0.235531     -1.033582     -0.543190
     -1.79607      0.15428      9.82600         1.199106     -0.695161      0.403423
     -1.74916      1.38561      2.46678        -0.046242      0.029100     -0.036840
     -1.70967      1.12952      7.37283         0.074526      0.096102      0.064982
     -1.03999      1.90162      4.93680        -0.204014      0.071189      0.102776
     -0.85112      3.56971      6.97328        -0.264479     -0.045557      0.312965
     -0.83506     -1.35652      7.85285        -0.333728      0.292447     -0.017921
     -0.61020     -1.07006     11.90730        -0.020636      0.033415      0.085520
     -3.58018      1.17288      9.17691         0.460698      7.798724      1.222277
      0.69625     -3.47497      7.74305         0.014371     -0.020126     -0.228311
      0.75016      5.64972      6.69801         0.014716     -0.008660     -0.000293
      0.78321      1.23474      3.10182        -0.432966      0.363327     -0.383048
      0.87286     -1.81622      9.84740        -0.088407     -0.032633     -0.029947
      0.87921      1.55685      6.75592        -0.345682      0.276686      0.224447
      1.46883     -4.91815      9.84039         0.117311      0.098733     -0.105514
      1.81578     -1.11327      7.49732        -0.200338     -0.240768      0.603363
      1.86417     -0.43121      4.90400        -0.017632     -0.114961     -0.897803
      1.88458     -5.80665      7.37163         0.170039      0.154383     -0.025685
      2.01866     -1.26277     12.17390        -0.149293      0.031495     -0.059348
      2.13396     -0.92664      2.36373         0.229220     -0.135894     -0.965120
      3.39190      1.19636      3.44257         0.681401      0.462735     -0.356933
      3.69668      0.91510      6.66566         0.278940      0.234117      0.122667
      4.51391      3.41849      6.99921         0.081615      0.047493      0.004606
     -4.68679     -1.74685      8.19835         0.405254      0.306218     -0.037990
     -1.93172     -0.21899      8.24223        -0.398415     -0.147163      0.135176
     -1.92472     -0.27409     11.38828         0.068348     -0.222474     -0.259945
     -0.74455      5.08303      6.42126         0.048232      0.505133     -0.159400
     -0.63884      2.01252      6.51893         0.579031     -0.326650     -0.377859
     -0.59933      2.04470      3.38672         0.408969     -0.117338     -0.046124
      0.65548     -1.91973      8.24279         0.501065      0.286903     -0.087133
      0.70662     -1.90958     11.45012         0.047338     -0.019351      0.076145
      0.88540     -4.96879      8.33274        -0.473631     -0.485067      0.313454
      2.05982      0.32184      3.37030        -0.403057     -1.045189      2.699237
      4.92677      1.90799      6.49569        -0.282636     -0.209458      0.080801
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75597510 eV

  ML energy  without entropy=     -316.75597510  ML energy(sigma->0) =     -316.75597510

      MLFF:  cpu time      0.0237: real time      0.0374
     LOOP+:  cpu time      0.0237: real time      0.0374
 Finite differences progress:
  Degree of freedom:  91/126
  Displacement:        2/  2
  Total:             182/252
  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

 
 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
 


--------------------------------------- Ionic step      184  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.50546   -22.66238   -12.95214    -5.21723    -1.89678     0.16577
  in kB     -22.91115   -45.12824   -25.79196   -10.38921    -3.77711     0.33010
  external pressure =      -31.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.28 kB
  Total+kin.   -22.911     -45.128     -25.792     -10.389      -3.777       0.330
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.168289     -0.874406     -1.516120
     -3.22917      2.43406      9.31778        -1.879107     -5.817698     -0.824798
      1.30435     -2.44263      4.67861        -0.171592     -0.168259     -0.039998
      0.37187     -2.35379      5.20558        -0.244664      0.392607      0.449874
      1.29827     -2.43113      3.60230         0.154850      0.205770     -0.285177
      2.15768     -2.84909      5.19020         0.392528      0.129146      0.358151
     -5.12978     -1.65336      9.76418         0.022739     -0.032839      0.043771
     -4.28329     -3.29170      7.86731        -0.075795     -0.038447     -0.009320
     -3.41999     -0.78117      7.91444         0.243503     -1.031299     -0.541166
     -1.79607      0.15428      9.82600         1.197676     -0.693351      0.401280
     -1.74916      1.38561      2.46678        -0.066828      0.031184     -0.041934
     -1.70967      1.12952      7.37283         0.075416      0.096603      0.064553
     -1.03999      1.90162      4.93680        -0.204200      0.069620      0.102795
     -0.85112      3.56971      6.97328        -0.263647     -0.046244      0.313777
     -0.83506     -1.35652      7.85285        -0.335492      0.293340     -0.020979
     -0.61020     -1.07006     11.90730        -0.040175      0.047513      0.083174
     -3.58018      1.17288      9.17691         0.460667      7.798808      1.222396
      0.69625     -3.47497      7.74305         0.014390     -0.024253     -0.228807
      0.75016      5.64972      6.69801         0.011887     -0.009509      0.000747
      0.78321      1.23474      3.10182        -0.433788      0.362401     -0.382950
      0.87286     -1.81622      9.84740        -0.093007     -0.022075     -0.063112
      0.87921      1.55685      6.75592        -0.339923      0.275890      0.224818
      1.46883     -4.91815      9.84039         0.105858      0.099433     -0.089112
      1.81578     -1.11327      7.49732        -0.195071     -0.235260      0.597738
      1.86417     -0.43121      4.90400        -0.014197     -0.111784     -0.894500
      1.88458     -5.80665      7.37163         0.167189      0.158079     -0.022756
      2.01866     -1.26277     12.17390        -0.117281      0.067880     -0.047121
      2.13396     -0.92664      2.36373         0.229445     -0.135368     -0.963983
      3.39190      1.19636      3.44257         0.682482      0.463379     -0.355192
      3.69668      0.91510      6.66566         0.296147      0.283194      0.130483
      4.52391      3.42849      6.99921         0.040847     -0.469089      0.037504
     -4.68679     -1.74685      8.19835         0.380589      0.312819     -0.057859
     -1.93172     -0.21899      8.24223        -0.400050     -0.149610      0.135972
     -1.92472     -0.27409     11.38828         0.079903     -0.227434     -0.257893
     -0.74455      5.08303      6.42126         0.047889      0.505677     -0.163652
     -0.63884      2.01252      6.51893         0.575301     -0.325719     -0.378747
     -0.59933      2.04470      3.38672         0.415966     -0.108092     -0.041758
      0.65548     -1.91973      8.24279         0.501693      0.289889     -0.069514
      0.70662     -1.90958     11.45012         0.103293      0.235256      0.013829
      0.88540     -4.96879      8.33274        -0.474508     -0.483721      0.302256
      2.05982      0.32184      3.37030        -0.405117     -1.045709      2.696226
      4.92677      1.90799      6.49569        -0.277525     -0.068323      0.117104
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75449188 eV

  ML energy  without entropy=     -316.75449188  ML energy(sigma->0) =     -316.75449188

      MLFF:  cpu time      0.0307: real time      0.0310
     LOOP+:  cpu time      0.0307: real time      0.0310
 Finite differences progress:
  Degree of freedom:  92/126
  Displacement:        1/  2
  Total:             183/252
  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

 
 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
 


--------------------------------------- Ionic step      185  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.48051   -22.80560   -12.96596    -5.53773    -1.43965     0.13914
  in kB     -22.86146   -45.41344   -25.81949   -11.02744    -2.86682     0.27708
  external pressure =      -31.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.36 kB
  Total+kin.   -22.861     -45.413     -25.819     -11.027      -2.867       0.277
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.132577     -0.862323     -1.517298
     -3.22917      2.43406      9.31778        -1.879289     -5.816968     -0.824888
      1.30435     -2.44263      4.67861        -0.170831     -0.166501     -0.039310
      0.37187     -2.35379      5.20558        -0.244756      0.392640      0.449605
      1.29827     -2.43113      3.60230         0.154737      0.206128     -0.285001
      2.15768     -2.84909      5.19020         0.392276      0.129216      0.358083
     -5.12978     -1.65336      9.76418         0.020626     -0.031445      0.034863
     -4.28329     -3.29170      7.86731        -0.077556     -0.025737     -0.010105
     -3.41999     -0.78117      7.91444         0.233758     -1.033516     -0.543054
     -1.79607      0.15428      9.82600         1.202743     -0.698902      0.410144
     -1.74916      1.38561      2.46678        -0.008494     -0.003704     -0.022908
     -1.70967      1.12952      7.37283         0.074866      0.095520      0.065987
     -1.03999      1.90162      4.93680        -0.202786      0.071828      0.110926
     -0.85112      3.56971      6.97328        -0.263660     -0.044843      0.313728
     -0.83506     -1.35652      7.85285        -0.331720      0.291685     -0.014946
     -0.61020     -1.07006     11.90730         0.007235     -0.015288      0.090510
     -3.58018      1.17288      9.17691         0.460687      7.798814      1.222105
      0.69625     -3.47497      7.74305         0.013213     -0.014836     -0.229018
      0.75016      5.64972      6.69801         0.022329     -0.008067      0.000145
      0.78321      1.23474      3.10182        -0.424614      0.361913     -0.381124
      0.87286     -1.81622      9.84740        -0.097753     -0.041887     -0.000223
      0.87921      1.55685      6.75592        -0.347609      0.278220      0.225595
      1.46883     -4.91815      9.84039         0.118862      0.087188     -0.142072
      1.81578     -1.11327      7.49732        -0.204083     -0.243761      0.608063
      1.86417     -0.43121      4.90400        -0.019408     -0.117040     -0.899185
      1.88458     -5.80665      7.37163         0.176523      0.144898     -0.033131
      2.01866     -1.26277     12.17390        -0.173794      0.023400     -0.064991
      2.13396     -0.92664      2.36373         0.230143     -0.136619     -0.965658
      3.39190      1.19636      3.44257         0.678311      0.461111     -0.359501
      3.69668      0.91510      6.66566         0.256560      0.211744      0.118248
      4.52391      3.40849      6.99921        -0.023702      0.624937      0.032401
     -4.68679     -1.74685      8.19835         0.415925      0.297062     -0.031649
     -1.93172     -0.21899      8.24223        -0.400533     -0.146023      0.131410
     -1.92472     -0.27409     11.38828         0.042217     -0.208024     -0.266803
     -0.74455      5.08303      6.42126         0.044659      0.504329     -0.159909
     -0.63884      2.01252      6.51893         0.578214     -0.327239     -0.382030
     -0.59933      2.04470      3.38672         0.385067     -0.127933     -0.066723
      0.65548     -1.91973      8.24279         0.500432      0.283412     -0.102886
      0.70662     -1.90958     11.45012         0.061834     -0.213704      0.122834
      0.88540     -4.96879      8.33274        -0.467528     -0.486136      0.333962
      2.05982      0.32184      3.37030        -0.404858     -1.042327      2.699926
      4.92677      1.90799      6.49569        -0.195667     -0.451220      0.013873
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75291630 eV

  ML energy  without entropy=     -316.75291630  ML energy(sigma->0) =     -316.75291630

      MLFF:  cpu time      0.0305: real time      0.0335
     LOOP+:  cpu time      0.0305: real time      0.0335
 Finite differences progress:
  Degree of freedom:  92/126
  Displacement:        2/  2
  Total:             184/252
  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

 
 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
 


--------------------------------------- Ionic step      186  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.50158   -22.94322   -13.04885    -5.36244    -1.66148     0.19323
  in kB     -22.90343   -45.68750   -25.98454   -10.67837    -3.30854     0.38479
  external pressure =      -31.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.53 kB
  Total+kin.   -22.903     -45.687     -25.985     -10.678      -3.309       0.385
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.152200     -0.867233     -1.517388
     -3.22917      2.43406      9.31778        -1.879253     -5.817239     -0.825232
      1.30435     -2.44263      4.67861        -0.171245     -0.167522     -0.040248
      0.37187     -2.35379      5.20558        -0.244783      0.392554      0.449825
      1.29827     -2.43113      3.60230         0.154751      0.205899     -0.285119
      2.15768     -2.84909      5.19020         0.392313      0.129211      0.358297
     -5.12978     -1.65336      9.76418         0.022665     -0.031194      0.040020
     -4.28329     -3.29170      7.86731        -0.074406     -0.031780     -0.010020
     -3.41999     -0.78117      7.91444         0.239714     -1.032183     -0.541904
     -1.79607      0.15428      9.82600         1.200578     -0.696214      0.405711
     -1.74916      1.38561      2.46678        -0.031677      0.005781     -0.037673
     -1.70967      1.12952      7.37283         0.075451      0.095348      0.065862
     -1.03999      1.90162      4.93680        -0.202447      0.069765      0.107810
     -0.85112      3.56971      6.97328        -0.263541     -0.045541      0.314189
     -0.83506     -1.35652      7.85285        -0.330642      0.291136     -0.016155
     -0.61020     -1.07006     11.90730        -0.018559      0.019625      0.082253
     -3.58018      1.17288      9.17691         0.460768      7.798832      1.222244
      0.69625     -3.47497      7.74305         0.014475     -0.019657     -0.226149
      0.75016      5.64972      6.69801         0.017736     -0.008117      0.000826
      0.78321      1.23474      3.10182        -0.427854      0.361766     -0.381867
      0.87286     -1.81622      9.84740        -0.096850     -0.049041     -0.012397
      0.87921      1.55685      6.75592        -0.342959      0.276218      0.225324
      1.46883     -4.91815      9.84039         0.107034      0.108470     -0.097685
      1.81578     -1.11327      7.49732        -0.200707     -0.240839      0.606075
      1.86417     -0.43121      4.90400        -0.016245     -0.113946     -0.896263
      1.88458     -5.80665      7.37163         0.171104      0.153399     -0.024066
      2.01866     -1.26277     12.17390        -0.140495      0.053407     -0.062084
      2.13396     -0.92664      2.36373         0.230153     -0.135367     -0.964159
      3.39190      1.19636      3.44257         0.683648      0.463895     -0.355695
      3.69668      0.91510      6.66566         0.276893      0.248190      0.117932
      4.52391      3.41849      7.00921         0.036583      0.081907     -0.067780
     -4.68679     -1.74685      8.19835         0.394489      0.302080     -0.045130
     -1.93172     -0.21899      8.24223        -0.402920     -0.146168      0.133146
     -1.92472     -0.27409     11.38828         0.060767     -0.219258     -0.263507
     -0.74455      5.08303      6.42126         0.045321      0.504286     -0.163205
     -0.63884      2.01252      6.51893         0.575963     -0.325803     -0.381784
     -0.59933      2.04470      3.38672         0.396288     -0.115811     -0.054693
      0.65548     -1.91973      8.24279         0.499152      0.286460     -0.099464
      0.70662     -1.90958     11.45012         0.076429     -0.054889      0.119147
      0.88540     -4.96879      8.33274        -0.476061     -0.486119      0.305832
      2.05982      0.32184      3.37030        -0.407521     -1.045152      2.697464
      4.92677      1.90799      6.49569        -0.251910     -0.199155      0.117708
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75625191 eV

  ML energy  without entropy=     -316.75625191  ML energy(sigma->0) =     -316.75625191

      MLFF:  cpu time      0.0213: real time      0.0298
     LOOP+:  cpu time      0.0213: real time      0.0298
 Finite differences progress:
  Degree of freedom:  93/126
  Displacement:        1/  2
  Total:             185/252
  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

 
 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
 


--------------------------------------- Ionic step      187  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.48710   -22.55621   -12.87577    -5.39045    -1.67442     0.11425
  in kB     -22.87460   -44.91683   -25.63988   -10.73415    -3.33431     0.22752
  external pressure =      -31.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.14 kB
  Total+kin.   -22.875     -44.917     -25.640     -10.734      -3.334       0.228
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.148775     -0.869517     -1.516003
     -3.22917      2.43406      9.31778        -1.879144     -5.817424     -0.824454
      1.30435     -2.44263      4.67861        -0.171182     -0.167243     -0.039063
      0.37187     -2.35379      5.20558        -0.244641      0.392694      0.449650
      1.29827     -2.43113      3.60230         0.154835      0.205999     -0.285057
      2.15768     -2.84909      5.19020         0.392494      0.129147      0.357934
     -5.12978     -1.65336      9.76418         0.020704     -0.033068      0.038593
     -4.28329     -3.29170      7.86731        -0.078914     -0.032391     -0.009435
     -3.41999     -0.78117      7.91444         0.237534     -1.032630     -0.542317
     -1.79607      0.15428      9.82600         1.199881     -0.696072      0.405764
     -1.74916      1.38561      2.46678        -0.043937      0.021793     -0.027321
     -1.70967      1.12952      7.37283         0.074832      0.096776      0.064678
     -1.03999      1.90162      4.93680        -0.204525      0.071661      0.105901
     -0.85112      3.56971      6.97328        -0.263760     -0.045544      0.313318
     -0.83506     -1.35652      7.85285        -0.336562      0.293901     -0.019763
     -0.61020     -1.07006     11.90730        -0.014023      0.012145      0.091448
     -3.58018      1.17288      9.17691         0.460588      7.798796      1.222263
      0.69625     -3.47497      7.74305         0.013129     -0.019426     -0.231672
      0.75016      5.64972      6.69801         0.016530     -0.009455      0.000061
      0.78321      1.23474      3.10182        -0.430561      0.362545     -0.382210
      0.87286     -1.81622      9.84740        -0.093881     -0.014541     -0.051010
      0.87921      1.55685      6.75592        -0.344548      0.277875      0.225080
      1.46883     -4.91815      9.84039         0.117847      0.077796     -0.133667
      1.81578     -1.11327      7.49732        -0.198438     -0.238161      0.599705
      1.86417     -0.43121      4.90400        -0.017340     -0.114861     -0.897405
      1.88458     -5.80665      7.37163         0.172626      0.149550     -0.031834
      2.01866     -1.26277     12.17390        -0.150867      0.037704     -0.050153
      2.13396     -0.92664      2.36373         0.229436     -0.136618     -0.965482
      3.39190      1.19636      3.44257         0.677140      0.460578     -0.358997
      3.69668      0.91510      6.66566         0.276188      0.247260      0.130877
      4.52391      3.41849      6.98921        -0.014169      0.076807      0.127255
     -4.68679     -1.74685      8.19835         0.402083      0.307679     -0.044272
     -1.93172     -0.21899      8.24223        -0.397656     -0.149464      0.134206
     -1.92472     -0.27409     11.38828         0.061176     -0.216091     -0.261229
     -0.74455      5.08303      6.42126         0.047190      0.505704     -0.160361
     -0.63884      2.01252      6.51893         0.577527     -0.327145     -0.378996
     -0.59933      2.04470      3.38672         0.404767     -0.120105     -0.053690
      0.65548     -1.91973      8.24279         0.502971      0.286833     -0.072936
      0.70662     -1.90958     11.45012         0.086974      0.061783      0.023009
      0.88540     -4.96879      8.33274        -0.465983     -0.483729      0.330384
      2.05982      0.32184      3.37030        -0.402439     -1.042885      2.698682
      4.92677      1.90799      6.49569        -0.225109     -0.308653      0.018521
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75565081 eV

  ML energy  without entropy=     -316.75565081  ML energy(sigma->0) =     -316.75565081

      MLFF:  cpu time      0.0211: real time      0.0215
     LOOP+:  cpu time      0.0211: real time      0.0215
 Finite differences progress:
  Degree of freedom:  93/126
  Displacement:        2/  2
  Total:             186/252
  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

 
 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
 


--------------------------------------- Ionic step      188  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.45656   -22.56387   -13.14784    -5.15374    -1.65464    -0.02523
  in kB     -22.81377   -44.93208   -26.18167   -10.26278    -3.29494    -0.05024
  external pressure =      -31.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.31 kB
  Total+kin.   -22.814     -44.932     -26.182     -10.263      -3.295      -0.050
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.149267     -0.868471     -1.516385
     -3.22917      2.43406      9.31778        -1.879746     -5.810851     -0.823152
      1.30435     -2.44263      4.67861        -0.170847     -0.166842     -0.040051
      0.37187     -2.35379      5.20558        -0.244748      0.392447      0.449775
      1.29827     -2.43113      3.60230         0.155082      0.206117     -0.285402
      2.15768     -2.84909      5.19020         0.392451      0.129103      0.358191
     -5.12978     -1.65336      9.76418         0.066733     -0.035901     -0.011618
     -4.28329     -3.29170      7.86731        -0.033251     -0.082765     -0.020588
     -3.41999     -0.78117      7.91444         0.403886     -0.924305     -0.572334
     -1.79607      0.15428      9.82600         1.192209     -0.700283      0.390016
     -1.74916      1.38561      2.46678        -0.032011      0.017306     -0.030034
     -1.70967      1.12952      7.37283         0.066368      0.083190      0.071016
     -1.03999      1.90162      4.93680        -0.201718      0.071596      0.104488
     -0.85112      3.56971      6.97328        -0.263207     -0.051000      0.317805
     -0.83506     -1.35652      7.85285        -0.350490      0.296644     -0.019461
     -0.61020     -1.07006     11.90730        -0.032923      0.020905      0.082060
     -3.58018      1.17288      9.17691         0.462600      7.789313      1.217226
      0.69625     -3.47497      7.74305         0.011798     -0.018801     -0.230827
      0.75016      5.64972      6.69801         0.021636     -0.006938      0.002446
      0.78321      1.23474      3.10182        -0.431008      0.364971     -0.381941
      0.87286     -1.81622      9.84740        -0.103574     -0.033405     -0.051001
      0.87921      1.55685      6.75592        -0.345580      0.276302      0.225345
      1.46883     -4.91815      9.84039         0.112775      0.091182     -0.117917
      1.81578     -1.11327      7.49732        -0.201590     -0.239057      0.601307
      1.86417     -0.43121      4.90400        -0.017195     -0.113728     -0.896799
      1.88458     -5.80665      7.37163         0.170148      0.152601     -0.029303
      2.01866     -1.26277     12.17390         0.006159     -0.006388      0.036368
      2.13396     -0.92664      2.36373         0.228392     -0.133926     -0.960514
      3.39190      1.19636      3.44257         0.679876      0.462788     -0.357234
      3.69668      0.91510      6.66566         0.275288      0.245364      0.124125
      4.52391      3.41849      6.99921         0.004363      0.061625      0.026422
     -4.67679     -1.74685      8.19835        -0.068708      0.289686     -0.061335
     -1.93172     -0.21899      8.24223        -0.343863     -0.118772      0.140672
     -1.92472     -0.27409     11.38828         0.070807     -0.223971     -0.250357
     -0.74455      5.08303      6.42126         0.040743      0.505757     -0.172575
     -0.63884      2.01252      6.51893         0.580835     -0.318835     -0.383892
     -0.59933      2.04470      3.38672         0.396412     -0.129252     -0.051216
      0.65548     -1.91973      8.24279         0.511309      0.283449     -0.074239
      0.70662     -1.90958     11.45012         0.134843      0.017073      0.104965
      0.88540     -4.96879      8.33274        -0.469798     -0.485192      0.319714
      2.05982      0.32184      3.37030        -0.402993     -1.047458      2.696645
      4.92677      1.90799      6.49569        -0.242196     -0.241278      0.069589
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75808775 eV

  ML energy  without entropy=     -316.75808775  ML energy(sigma->0) =     -316.75808775

      MLFF:  cpu time      0.0201: real time      0.0250
     LOOP+:  cpu time      0.0201: real time      0.0250
 Finite differences progress:
  Degree of freedom:  94/126
  Displacement:        1/  2
  Total:             187/252
  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

 
 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
 


--------------------------------------- Ionic step      189  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.52386   -22.92939   -12.76895    -5.59298    -1.68669     0.33787
  in kB     -22.94780   -45.65995   -25.42718   -11.13747    -3.35875     0.67281
  external pressure =      -31.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.34 kB
  Total+kin.   -22.948     -45.660     -25.427     -11.137      -3.359       0.673
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.151614     -0.868229     -1.517032
     -3.22917      2.43406      9.31778        -1.878657     -5.823791     -0.826530
      1.30435     -2.44263      4.67861        -0.171572     -0.167912     -0.039259
      0.37187     -2.35379      5.20558        -0.244674      0.392800      0.449704
      1.29827     -2.43113      3.60230         0.154509      0.205782     -0.284782
      2.15768     -2.84909      5.19020         0.392350      0.129255      0.358046
     -5.12978     -1.65336      9.76418        -0.022697     -0.028299      0.090083
     -4.28329     -3.29170      7.86731        -0.120623      0.018978      0.001148
     -3.41999     -0.78117      7.91444         0.080888     -1.133309     -0.513932
     -1.79607      0.15428      9.82600         1.208145     -0.692058      0.421300
     -1.74916      1.38561      2.46678        -0.043612      0.010244     -0.034907
     -1.70967      1.12952      7.37283         0.083847      0.108860      0.059573
     -1.03999      1.90162      4.93680        -0.205283      0.069817      0.109320
     -0.85112      3.56971      6.97328        -0.264102     -0.040148      0.309734
     -0.83506     -1.35652      7.85285        -0.316888      0.288412     -0.016442
     -0.61020     -1.07006     11.90730         0.000388      0.010863      0.091645
     -3.58018      1.17288      9.17691         0.458795      7.808211      1.227213
      0.69625     -3.47497      7.74305         0.015788     -0.020266     -0.226975
      0.75016      5.64972      6.69801         0.012682     -0.010600     -0.001568
      0.78321      1.23474      3.10182        -0.427341      0.359292     -0.382127
      0.87286     -1.81622      9.84740        -0.087212     -0.030465     -0.012116
      0.87921      1.55685      6.75592        -0.341951      0.277772      0.225082
      1.46883     -4.91815      9.84039         0.111954      0.095362     -0.113254
      1.81578     -1.11327      7.49732        -0.197590     -0.239966      0.604501
      1.86417     -0.43121      4.90400        -0.016403     -0.115094     -0.896865
      1.88458     -5.80665      7.37163         0.173589      0.150354     -0.026619
      2.01866     -1.26277     12.17390        -0.304028      0.100822     -0.154881
      2.13396     -0.92664      2.36373         0.231177     -0.138029     -0.969073
      3.39190      1.19636      3.44257         0.680925      0.461703     -0.357458
      3.69668      0.91510      6.66566         0.277794      0.250100      0.124678
      4.52391      3.41849      6.99921         0.018278      0.096962      0.034017
     -4.69679     -1.74685      8.19835         0.864034      0.308717     -0.019149
     -1.93172     -0.21899      8.24223        -0.456060     -0.176362      0.126701
     -1.92472     -0.27409     11.38828         0.051156     -0.211443     -0.274295
     -0.74455      5.08303      6.42126         0.051754      0.504237     -0.151095
     -0.63884      2.01252      6.51893         0.572704     -0.334063     -0.376945
     -0.59933      2.04470      3.38672         0.404567     -0.106603     -0.057291
      0.65548     -1.91973      8.24279         0.490841      0.289841     -0.098189
      0.70662     -1.90958     11.45012         0.028290     -0.010388      0.035990
      0.88540     -4.96879      8.33274        -0.472254     -0.484677      0.316531
      2.05982      0.32184      3.37030        -0.407012     -1.040576      2.699491
      4.92677      1.90799      6.49569        -0.234881     -0.266105      0.066027
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75012666 eV

  ML energy  without entropy=     -316.75012666  ML energy(sigma->0) =     -316.75012666

      MLFF:  cpu time      0.0207: real time      0.0219
     LOOP+:  cpu time      0.0207: real time      0.0219
 Finite differences progress:
  Degree of freedom:  94/126
  Displacement:        2/  2
  Total:             188/252
  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

 
 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
 


--------------------------------------- Ionic step      190  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.28168   -23.04521   -12.92545    -5.18281    -1.76369     0.16810
  in kB     -22.46554   -45.89059   -25.73883   -10.32068    -3.51208     0.33474
  external pressure =      -31.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.36 kB
  Total+kin.   -22.466     -45.891     -25.739     -10.321      -3.512       0.335
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.150273     -0.866952     -1.517266
     -3.22917      2.43406      9.31778        -1.877014     -5.808614     -0.822701
      1.30435     -2.44263      4.67861        -0.170909     -0.165767     -0.039577
      0.37187     -2.35379      5.20558        -0.244606      0.392441      0.449588
      1.29827     -2.43113      3.60230         0.154591      0.206005     -0.284776
      2.15768     -2.84909      5.19020         0.392201      0.129092      0.358079
     -5.12978     -1.65336      9.76418         0.017922     -0.002257      0.054116
     -4.28329     -3.29170      7.86731        -0.126123      0.175261      0.031265
     -3.41999     -0.78117      7.91444         0.342550     -0.920331     -0.566591
     -1.79607      0.15428      9.82600         1.195516     -0.699981      0.396643
     -1.74916      1.38561      2.46678        -0.050370      0.001310     -0.039468
     -1.70967      1.12952      7.37283         0.067691      0.087509      0.071041
     -1.03999      1.90162      4.93680        -0.207746      0.058829      0.126648
     -0.85112      3.56971      6.97328        -0.264606     -0.042715      0.314168
     -0.83506     -1.35652      7.85285        -0.345729      0.297568     -0.016910
     -0.61020     -1.07006     11.90730        -0.011947      0.016163      0.086395
     -3.58018      1.17288      9.17691         0.458564      7.787931      1.218137
      0.69625     -3.47497      7.74305         0.013783     -0.018829     -0.229014
      0.75016      5.64972      6.69801         0.017881     -0.007540     -0.000639
      0.78321      1.23474      3.10182        -0.417528      0.345222     -0.381912
      0.87286     -1.81622      9.84740        -0.094119     -0.029797     -0.026741
      0.87921      1.55685      6.75592        -0.342993      0.275353      0.228580
      1.46883     -4.91815      9.84039         0.111200      0.092920     -0.119201
      1.81578     -1.11327      7.49732        -0.200458     -0.239475      0.603605
      1.86417     -0.43121      4.90400        -0.015324     -0.117005     -0.895634
      1.88458     -5.80665      7.37163         0.172323      0.150610     -0.029821
      2.01866     -1.26277     12.17390        -0.197906      0.096053     -0.095651
      2.13396     -0.92664      2.36373         0.230807     -0.137641     -0.965071
      3.39190      1.19636      3.44257         0.683036      0.461547     -0.357482
      3.69668      0.91510      6.66566         0.273910      0.246308      0.123682
      4.52391      3.41849      6.99921         0.009993      0.087045      0.027423
     -4.68679     -1.73685      8.19835         0.383803     -0.141605     -0.032060
     -1.93172     -0.21899      8.24223        -0.365127     -0.133235      0.137692
     -1.92472     -0.27409     11.38828         0.059788     -0.217707     -0.256836
     -0.74455      5.08303      6.42126         0.046125      0.501971     -0.162687
     -0.63884      2.01252      6.51893         0.579264     -0.322069     -0.397802
     -0.59933      2.04470      3.38672         0.405366     -0.041087     -0.064975
      0.65548     -1.91973      8.24279         0.504881      0.283674     -0.086817
      0.70662     -1.90958     11.45012         0.075411     -0.007786      0.068035
      0.88540     -4.96879      8.33274        -0.471500     -0.484220      0.319995
      2.05982      0.32184      3.37030        -0.415914     -1.035609      2.697500
      4.92677      1.90799      6.49569        -0.226412     -0.252589      0.077040
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75724424 eV

  ML energy  without entropy=     -316.75724424  ML energy(sigma->0) =     -316.75724424

      MLFF:  cpu time      0.0205: real time      0.0219
     LOOP+:  cpu time      0.0205: real time      0.0219
 Finite differences progress:
  Degree of freedom:  95/126
  Displacement:        1/  2
  Total:             189/252
  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

 
 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
 


--------------------------------------- Ionic step      191  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.69926   -22.43999   -12.99874    -5.57144    -1.56805     0.13733
  in kB     -23.29706   -44.68540   -25.88475   -11.09456    -3.12250     0.27347
  external pressure =      -31.29 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.29 kB
  Total+kin.   -23.297     -44.685     -25.885     -11.095      -3.122       0.273
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.150619     -0.869755     -1.516147
     -3.22917      2.43406      9.31778        -1.881292     -5.825893     -0.826963
      1.30435     -2.44263      4.67861        -0.171506     -0.168989     -0.039732
      0.37187     -2.35379      5.20558        -0.244814      0.392797      0.449889
      1.29827     -2.43113      3.60230         0.154998      0.205884     -0.285401
      2.15768     -2.84909      5.19020         0.392593      0.129256      0.358152
     -5.12978     -1.65336      9.76418         0.025880     -0.062444      0.023015
     -4.28329     -3.29170      7.86731        -0.023011     -0.253545     -0.054038
     -3.41999     -0.78117      7.91444         0.139740     -1.142424     -0.518744
     -1.79607      0.15428      9.82600         1.204854     -0.692307      0.414750
     -1.74916      1.38561      2.46678        -0.025051      0.026422     -0.025355
     -1.70967      1.12952      7.37283         0.082570      0.104632      0.059473
     -1.03999      1.90162      4.93680        -0.199187      0.082724      0.086845
     -0.85112      3.56971      6.97328        -0.262704     -0.048457      0.313333
     -0.83506     -1.35652      7.85285        -0.321548      0.287457     -0.019018
     -0.61020     -1.07006     11.90730        -0.020717      0.015640      0.087308
     -3.58018      1.17288      9.17691         0.462829      7.809637      1.226365
      0.69625     -3.47497      7.74305         0.013806     -0.020267     -0.228808
      0.75016      5.64972      6.69801         0.016418     -0.010003      0.001536
      0.78321      1.23474      3.10182        -0.440971      0.379234     -0.382143
      0.87286     -1.81622      9.84740        -0.096675     -0.034111     -0.036510
      0.87921      1.55685      6.75592        -0.344558      0.278732      0.221806
      1.46883     -4.91815      9.84039         0.113556      0.093605     -0.111932
      1.81578     -1.11327      7.49732        -0.198689     -0.239539      0.602171
      1.86417     -0.43121      4.90400        -0.018294     -0.111776     -0.898052
      1.88458     -5.80665      7.37163         0.171391      0.152382     -0.026085
      2.01866     -1.26277     12.17390        -0.093527     -0.005759     -0.016693
      2.13396     -0.92664      2.36373         0.228738     -0.134283     -0.964495
      3.39190      1.19636      3.44257         0.677718      0.462949     -0.357211
      3.69668      0.91510      6.66566         0.279214      0.249154      0.125133
      4.52391      3.41849      6.99921         0.012664      0.071289      0.033023
     -4.68679     -1.75685      8.19835         0.402761      0.765010     -0.051182
     -1.93172     -0.21899      8.24223        -0.435189     -0.162336      0.129696
     -1.92472     -0.27409     11.38828         0.062266     -0.217750     -0.267843
     -0.74455      5.08303      6.42126         0.046392      0.508056     -0.161001
     -0.63884      2.01252      6.51893         0.574276     -0.330840     -0.362847
     -0.59933      2.04470      3.38672         0.395693     -0.195759     -0.043455
      0.65548     -1.91973      8.24279         0.497250      0.289651     -0.085533
      0.70662     -1.90958     11.45012         0.088098      0.014614      0.073346
      0.88540     -4.96879      8.33274        -0.470537     -0.485648      0.316234
      2.05982      0.32184      3.37030        -0.393957     -1.052534      2.698645
      4.92677      1.90799      6.49569        -0.250861     -0.254708      0.058471
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75110096 eV

  ML energy  without entropy=     -316.75110096  ML energy(sigma->0) =     -316.75110096

      MLFF:  cpu time      0.0211: real time      0.0216
     LOOP+:  cpu time      0.0211: real time      0.0216
 Finite differences progress:
  Degree of freedom:  95/126
  Displacement:        2/  2
  Total:             190/252
  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

 
 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
 


--------------------------------------- Ionic step      192  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.67144   -22.83937   -12.62331    -5.35118    -1.61270    -0.04620
  in kB     -23.24168   -45.48070   -25.13716   -10.65596    -3.21142    -0.09200
  external pressure =      -31.29 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.29 kB
  Total+kin.   -23.242     -45.481     -25.137     -10.656      -3.211      -0.092
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.149421     -0.869565     -1.515617
     -3.22917      2.43406      9.31778        -1.878385     -5.815888     -0.824701
      1.30435     -2.44263      4.67861        -0.171988     -0.167298     -0.038019
      0.37187     -2.35379      5.20558        -0.244813      0.392545      0.449925
      1.29827     -2.43113      3.60230         0.154455      0.205289     -0.284634
      2.15768     -2.84909      5.19020         0.392456      0.129058      0.357965
     -5.12978     -1.65336      9.76418        -0.036463     -0.017150      0.264175
     -4.28329     -3.29170      7.86731        -0.086162      0.007710      0.031471
     -3.41999     -0.78117      7.91444         0.209916     -1.057389     -0.503838
     -1.79607      0.15428      9.82600         1.200061     -0.695140      0.410841
     -1.74916      1.38561      2.46678        -0.038437      0.010629     -0.032428
     -1.70967      1.12952      7.37283         0.077582      0.100344      0.063930
     -1.03999      1.90162      4.93680        -0.205188      0.072056      0.112544
     -0.85112      3.56971      6.97328        -0.264378     -0.030830      0.301564
     -0.83506     -1.35652      7.85285        -0.331639      0.292479     -0.019000
     -0.61020     -1.07006     11.90730        -0.032720      0.019053      0.085502
     -3.58018      1.17288      9.17691         0.457969      7.797091      1.225184
      0.69625     -3.47497      7.74305         0.013925     -0.021208     -0.230733
      0.75016      5.64972      6.69801        -0.001057     -0.015088     -0.011525
      0.78321      1.23474      3.10182        -0.425780      0.356801     -0.382800
      0.87286     -1.81622      9.84740        -0.099831     -0.033053     -0.041981
      0.87921      1.55685      6.75592        -0.345733      0.280175      0.224618
      1.46883     -4.91815      9.84039         0.111846      0.091102     -0.117462
      1.81578     -1.11327      7.49732        -0.199163     -0.238582      0.600505
      1.86417     -0.43121      4.90400        -0.016007     -0.114793     -0.899322
      1.88458     -5.80665      7.37163         0.169261      0.149770     -0.029153
      2.01866     -1.26277     12.17390        -0.052548      0.006707      0.042912
      2.13396     -0.92664      2.36373         0.236110     -0.143686     -0.982014
      3.39190      1.19636      3.44257         0.679830      0.459423     -0.359062
      3.69668      0.91510      6.66566         0.275366      0.246246      0.124010
      4.52391      3.41849      6.99921         0.004587      0.066124      0.029777
     -4.68679     -1.74685      8.20835         0.382313      0.313056     -0.501367
     -1.93172     -0.21899      8.24223        -0.405801     -0.151254      0.129760
     -1.92472     -0.27409     11.38828         0.078715     -0.214090     -0.261448
     -0.74455      5.08303      6.42126         0.055460      0.502490     -0.087463
     -0.63884      2.01252      6.51893         0.577203     -0.341273     -0.379336
     -0.59933      2.04470      3.38672         0.401996     -0.111206     -0.061332
      0.65548     -1.91973      8.24279         0.501543      0.287562     -0.078335
      0.70662     -1.90958     11.45012         0.121701      0.013262      0.090211
      0.88540     -4.96879      8.33274        -0.470158     -0.482827      0.320223
      2.05982      0.32184      3.37030        -0.408926     -1.033933      2.706969
      4.92677      1.90799      6.49569        -0.237698     -0.244719      0.069483
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75372136 eV

  ML energy  without entropy=     -316.75372136  ML energy(sigma->0) =     -316.75372136

      MLFF:  cpu time      0.0194: real time      0.0352
     LOOP+:  cpu time      0.0194: real time      0.0352
 Finite differences progress:
  Degree of freedom:  96/126
  Displacement:        1/  2
  Total:             191/252
  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

 
 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
 


--------------------------------------- Ionic step      193  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.31135   -22.66302   -13.28308    -5.40434    -1.72316     0.34963
  in kB     -22.52461   -45.12951   -26.45098   -10.76182    -3.43138     0.69623
  external pressure =      -31.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.37 kB
  Total+kin.   -22.525     -45.130     -26.451     -10.762      -3.431       0.696
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.151464     -0.867129     -1.517811
     -3.22917      2.43406      9.31778        -1.880000     -5.818790     -0.824999
      1.30435     -2.44263      4.67861        -0.170442     -0.167463     -0.041265
      0.37187     -2.35379      5.20558        -0.244607      0.392704      0.449553
      1.29827     -2.43113      3.60230         0.155131      0.206607     -0.285544
      2.15768     -2.84909      5.19020         0.392346      0.129303      0.358266
     -5.12978     -1.65336      9.76418         0.075234     -0.046178     -0.170697
     -4.28329     -3.29170      7.86731        -0.067375     -0.071102     -0.050125
     -3.41999     -0.78117      7.91444         0.266582     -1.007967     -0.579725
     -1.79607      0.15428      9.82600         1.200363     -0.697143      0.400680
     -1.74916      1.38561      2.46678        -0.037192      0.016899     -0.032512
     -1.70967      1.12952      7.37283         0.072748      0.091880      0.066577
     -1.03999      1.90162      4.93680        -0.201813      0.069421      0.101280
     -0.85112      3.56971      6.97328        -0.262934     -0.060111      0.325812
     -0.83506     -1.35652      7.85285        -0.335495      0.292520     -0.016917
     -0.61020     -1.07006     11.90730         0.000064      0.012733      0.088198
     -3.58018      1.17288      9.17691         0.463369      7.800530      1.219370
      0.69625     -3.47497      7.74305         0.013684     -0.017886     -0.227076
      0.75016      5.64972      6.69801         0.035081     -0.002560      0.012282
      0.78321      1.23474      3.10182        -0.432540      0.367411     -0.381275
      0.87286     -1.81622      9.84740        -0.090913     -0.030837     -0.021167
      0.87921      1.55685      6.75592        -0.341809      0.273947      0.225802
      1.46883     -4.91815      9.84039         0.112888      0.095430     -0.113729
      1.81578     -1.11327      7.49732        -0.199977     -0.240444      0.605289
      1.86417     -0.43121      4.90400        -0.017578     -0.114038     -0.894383
      1.88458     -5.80665      7.37163         0.174434      0.153174     -0.026761
      2.01866     -1.26277     12.17390        -0.243047      0.086026     -0.156625
      2.13396     -0.92664      2.36373         0.223528     -0.128342     -0.947737
      3.39190      1.19636      3.44257         0.680967      0.465018     -0.355662
      3.69668      0.91510      6.66566         0.277706      0.249198      0.124792
      4.52391      3.41849      6.99921         0.018047      0.092335      0.030635
     -4.68679     -1.74685      8.18835         0.424408      0.293887      0.396530
     -1.93172     -0.21899      8.24223        -0.394893     -0.144430      0.137580
     -1.92472     -0.27409     11.38828         0.043449     -0.221258     -0.263292
     -0.74455      5.08303      6.42126         0.037040      0.507520     -0.235206
     -0.63884      2.01252      6.51893         0.576309     -0.311855     -0.381456
     -0.59933      2.04470      3.38672         0.399013     -0.124618     -0.047216
      0.65548     -1.91973      8.24279         0.500543      0.285768     -0.094057
      0.70662     -1.90958     11.45012         0.041544     -0.006519      0.051159
      0.88540     -4.96879      8.33274        -0.471881     -0.487028      0.316026
      2.05982      0.32184      3.37030        -0.401108     -1.053996      2.689271
      4.92677      1.90799      6.49569        -0.239409     -0.262617      0.066139
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75466747 eV

  ML energy  without entropy=     -316.75466747  ML energy(sigma->0) =     -316.75466747

      MLFF:  cpu time      0.0212: real time      0.0216
     LOOP+:  cpu time      0.0212: real time      0.0216
 Finite differences progress:
  Degree of freedom:  96/126
  Displacement:        2/  2
  Total:             192/252
  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

 
 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
 


--------------------------------------- Ionic step      194  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.61457   -22.58571   -12.90494    -5.69397    -1.66759     0.02257
  in kB     -23.12843   -44.97557   -25.69797   -11.33856    -3.32072     0.04494
  external pressure =      -31.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.27 kB
  Total+kin.   -23.128     -44.976     -25.698     -11.339      -3.321       0.045
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.141559     -0.864366     -1.522440
     -3.22917      2.43406      9.31778        -1.885303     -5.833175     -0.826718
      1.30435     -2.44263      4.67861        -0.170627     -0.166005     -0.040944
      0.37187     -2.35379      5.20558        -0.244189      0.391694      0.449100
      1.29827     -2.43113      3.60230         0.154795      0.205623     -0.285133
      2.15768     -2.84909      5.19020         0.391585      0.129138      0.358462
     -5.12978     -1.65336      9.76418         0.013405     -0.037246      0.054421
     -4.28329     -3.29170      7.86731        -0.081688     -0.051640     -0.009747
     -3.41999     -0.78117      7.91444         0.420782     -0.970842     -0.502018
     -1.79607      0.15428      9.82600         1.225395     -0.688186      0.414526
     -1.74916      1.38561      2.46678        -0.038646      0.012059     -0.032472
     -1.70967      1.12952      7.37283         0.102866      0.120864      0.052946
     -1.03999      1.90162      4.93680        -0.203849      0.067438      0.112497
     -0.85112      3.56971      6.97328        -0.263861     -0.051066      0.316922
     -0.83506     -1.35652      7.85285        -0.203767      0.187228     -0.055390
     -0.61020     -1.07006     11.90730        -0.016728      0.015537      0.084932
     -3.58018      1.17288      9.17691         0.452639      7.831224      1.235784
      0.69625     -3.47497      7.74305         0.006917     -0.006331     -0.228444
      0.75016      5.64972      6.69801         0.019914     -0.007254      0.000661
      0.78321      1.23474      3.10182        -0.428700      0.360576     -0.381273
      0.87286     -1.81622      9.84740        -0.103345     -0.029142     -0.047347
      0.87921      1.55685      6.75592        -0.346093      0.273787      0.228367
      1.46883     -4.91815      9.84039         0.111507      0.095051     -0.116782
      1.81578     -1.11327      7.49732        -0.211529     -0.241387      0.606135
      1.86417     -0.43121      4.90400        -0.017577     -0.113981     -0.893714
      1.88458     -5.80665      7.37163         0.171605      0.152343     -0.029565
      2.01866     -1.26277     12.17390        -0.163003      0.041970     -0.063916
      2.13396     -0.92664      2.36373         0.229000     -0.135988     -0.962436
      3.39190      1.19636      3.44257         0.681268      0.464284     -0.357406
      3.69668      0.91510      6.66566         0.273933      0.246926      0.124869
      4.52391      3.41849      6.99921         0.009434      0.079464      0.027577
     -4.68679     -1.74685      8.19835         0.454033      0.339666     -0.050211
     -1.92172     -0.21899      8.24223        -0.814902     -0.163723      0.131092
     -1.92472     -0.27409     11.38828         0.057587     -0.219615     -0.258312
     -0.74455      5.08303      6.42126         0.045964      0.510285     -0.174686
     -0.63884      2.01252      6.51893         0.581660     -0.309851     -0.393235
     -0.59933      2.04470      3.38672         0.401542     -0.106996     -0.059510
      0.65548     -1.91973      8.24279         0.549398      0.260293     -0.079803
      0.70662     -1.90958     11.45012         0.092180      0.004853      0.087773
      0.88540     -4.96879      8.33274        -0.470004     -0.495059      0.320100
      2.05982      0.32184      3.37030        -0.404651     -1.044559      2.696549
      4.92677      1.90799      6.49569        -0.237387     -0.253892      0.068786
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75035647 eV

  ML energy  without entropy=     -316.75035647  ML energy(sigma->0) =     -316.75035647

      MLFF:  cpu time      0.0199: real time      0.0305
     LOOP+:  cpu time      0.0199: real time      0.0305
 Finite differences progress:
  Degree of freedom:  97/126
  Displacement:        1/  2
  Total:             193/252
  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

 
 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
 


--------------------------------------- Ionic step      195  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.36172   -22.90814   -13.01944    -5.05584    -1.66502     0.28818
  in kB     -22.62491   -45.61764   -25.92598   -10.06784    -3.31560     0.57385
  external pressure =      -31.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.39 kB
  Total+kin.   -22.625     -45.618     -25.926     -10.068      -3.316       0.574
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.159278     -0.872274     -1.511021
     -3.22917      2.43406      9.31778        -1.873122     -5.801536     -0.822968
      1.30435     -2.44263      4.67861        -0.171786     -0.168767     -0.038374
      0.37187     -2.35379      5.20558        -0.245207      0.393525      0.450338
      1.29827     -2.43113      3.60230         0.154792      0.206265     -0.285040
      2.15768     -2.84909      5.19020         0.393211      0.129216      0.357773
     -5.12978     -1.65336      9.76418         0.030034     -0.026984      0.024055
     -4.28329     -3.29170      7.86731        -0.071593     -0.012341     -0.009686
     -3.41999     -0.78117      7.91444         0.044896     -1.099226     -0.585075
     -1.79607      0.15428      9.82600         1.174950     -0.704487      0.395864
     -1.74916      1.38561      2.46678        -0.036922      0.015514     -0.032447
     -1.70967      1.12952      7.37283         0.046966      0.070363      0.078024
     -1.03999      1.90162      4.93680        -0.203100      0.074027      0.101161
     -0.85112      3.56971      6.97328        -0.263427     -0.039927      0.310559
     -0.83506     -1.35652      7.85285        -0.459364      0.391920      0.017520
     -0.61020     -1.07006     11.90730        -0.015796      0.016215      0.088800
     -3.58018      1.17288      9.17691         0.469574      7.765424      1.207954
      0.69625     -3.47497      7.74305         0.020701     -0.032751     -0.229366
      0.75016      5.64972      6.69801         0.014265     -0.010354      0.000225
      0.78321      1.23474      3.10182        -0.429688      0.363749     -0.382803
      0.87286     -1.81622      9.84740        -0.087494     -0.034680     -0.015957
      0.87921      1.55685      6.75592        -0.341422      0.280243      0.222089
      1.46883     -4.91815      9.84039         0.113216      0.091486     -0.114405
      1.81578     -1.11327      7.49732        -0.187659     -0.237652      0.599679
      1.86417     -0.43121      4.90400        -0.016002     -0.114853     -0.899979
      1.88458     -5.80665      7.37163         0.172086      0.150690     -0.026261
      2.01866     -1.26277     12.17390        -0.128224      0.049205     -0.048214
      2.13396     -0.92664      2.36373         0.230591     -0.136006     -0.967227
      3.39190      1.19636      3.44257         0.679525      0.460215     -0.357287
      3.69668      0.91510      6.66566         0.279136      0.248511      0.123938
      4.52391      3.41849      6.99921         0.013195      0.078981      0.032842
     -4.68679     -1.74685      8.19835         0.341841      0.269610     -0.039305
     -1.94172     -0.21899      8.24223         0.022202     -0.117829      0.142745
     -1.92472     -0.27409     11.38828         0.064478     -0.215764     -0.266636
     -0.74455      5.08303      6.42126         0.046596      0.499664     -0.148749
     -0.63884      2.01252      6.51893         0.571602     -0.343197     -0.367446
     -0.59933      2.04470      3.38672         0.399435     -0.129049     -0.048928
      0.65548     -1.91973      8.24279         0.452710      0.312795     -0.092571
      0.70662     -1.90958     11.45012         0.071158      0.001846      0.053625
      0.88540     -4.96879      8.33274        -0.472003     -0.474874      0.316125
      2.05982      0.32184      3.37030        -0.405325     -1.043471      2.699617
      4.92677      1.90799      6.49569        -0.239748     -0.253444      0.066811
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75833608 eV

  ML energy  without entropy=     -316.75833608  ML energy(sigma->0) =     -316.75833608

      MLFF:  cpu time      0.0204: real time      0.0228
     LOOP+:  cpu time      0.0204: real time      0.0228
 Finite differences progress:
  Degree of freedom:  97/126
  Displacement:        2/  2
  Total:             194/252
  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

 
 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
 


--------------------------------------- Ionic step      196  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.78698   -22.66944   -12.81912    -5.21576    -1.85877     0.15670
  in kB     -23.47175   -45.14230   -25.52708   -10.38630    -3.70143     0.31204
  external pressure =      -31.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.38 kB
  Total+kin.   -23.472     -45.142     -25.527     -10.386      -3.701       0.312
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.147507     -0.877130     -1.514347
     -3.22917      2.43406      9.31778        -1.876413     -5.795416     -0.819809
      1.30435     -2.44263      4.67861        -0.172690     -0.169075     -0.037959
      0.37187     -2.35379      5.20558        -0.245251      0.393341      0.450393
      1.29827     -2.43113      3.60230         0.154879      0.207155     -0.285227
      2.15768     -2.84909      5.19020         0.392563      0.130069      0.358276
     -5.12978     -1.65336      9.76418         0.017663     -0.035468      0.047514
     -4.28329     -3.29170      7.86731        -0.079909     -0.039098     -0.008106
     -3.41999     -0.78117      7.91444         0.298463     -0.987656     -0.531549
     -1.79607      0.15428      9.82600         1.208922     -0.658426      0.447181
     -1.74916      1.38561      2.46678        -0.038196      0.012630     -0.031098
     -1.70967      1.12952      7.37283         0.099894      0.272233     -0.036365
     -1.03999      1.90162      4.93680        -0.207408      0.065059      0.125014
     -0.85112      3.56971      6.97328        -0.266249     -0.060544      0.317323
     -0.83506     -1.35652      7.85285        -0.428736      0.428785      0.018083
     -0.61020     -1.07006     11.90730        -0.019905      0.019100      0.084925
     -3.58018      1.17288      9.17691         0.476633      7.771813      1.209101
      0.69625     -3.47497      7.74305         0.019899     -0.030915     -0.229201
      0.75016      5.64972      6.69801         0.018745     -0.007377     -0.000345
      0.78321      1.23474      3.10182        -0.430114      0.360624     -0.380089
      0.87286     -1.81622      9.84740        -0.088648     -0.033590     -0.019754
      0.87921      1.55685      6.75592        -0.361105      0.278110      0.228673
      1.46883     -4.91815      9.84039         0.113114      0.091648     -0.114687
      1.81578     -1.11327      7.49732        -0.185596     -0.234357      0.598660
      1.86417     -0.43121      4.90400        -0.017399     -0.113055     -0.897053
      1.88458     -5.80665      7.37163         0.173411      0.149296     -0.029740
      2.01866     -1.26277     12.17390        -0.152721      0.045033     -0.057701
      2.13396     -0.92664      2.36373         0.229871     -0.138171     -0.964155
      3.39190      1.19636      3.44257         0.680161      0.460265     -0.357464
      3.69668      0.91510      6.66566         0.275981      0.247989      0.124470
      4.52391      3.41849      6.99921         0.010648      0.077412      0.031860
     -4.68679     -1.74685      8.19835         0.427017      0.319501     -0.048171
     -1.93172     -0.20899      8.24223        -0.427128     -0.574389      0.170568
     -1.92472     -0.27409     11.38828         0.060514     -0.222940     -0.257235
     -0.74455      5.08303      6.42126         0.046862      0.515429     -0.170056
     -0.63884      2.01252      6.51893         0.608029     -0.294304     -0.411040
     -0.59933      2.04470      3.38672         0.403506     -0.110780     -0.064894
      0.65548     -1.91973      8.24279         0.458923      0.303231     -0.092862
      0.70662     -1.90958     11.45012         0.086307      0.004012      0.064687
      0.88540     -4.96879      8.33274        -0.473681     -0.475277      0.317765
      2.05982      0.32184      3.37030        -0.404747     -1.042622      2.697525
      4.92677      1.90799      6.49569        -0.238605     -0.252145      0.066888
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75283051 eV

  ML energy  without entropy=     -316.75283051  ML energy(sigma->0) =     -316.75283051

      MLFF:  cpu time      0.0205: real time      0.0225
     LOOP+:  cpu time      0.0205: real time      0.0225
 Finite differences progress:
  Degree of freedom:  98/126
  Displacement:        1/  2
  Total:             195/252
  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

 
 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
 


--------------------------------------- Ionic step      197  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.19499   -22.82480   -13.09867    -5.53991    -1.48402     0.14792
  in kB     -22.29290   -45.45169   -26.08375   -11.03177    -2.95517     0.29456
  external pressure =      -31.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.28 kB
  Total+kin.   -22.293     -45.452     -26.084     -11.032      -2.955       0.295
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.153314     -0.859594     -1.519076
     -3.22917      2.43406      9.31778        -1.882064     -5.838860     -0.829742
      1.30435     -2.44263      4.67861        -0.169737     -0.165729     -0.041367
      0.37187     -2.35379      5.20558        -0.244155      0.391859      0.449047
      1.29827     -2.43113      3.60230         0.154695      0.204725     -0.284929
      2.15768     -2.84909      5.19020         0.392219      0.128275      0.357952
     -5.12978     -1.65336      9.76418         0.025695     -0.028834      0.031173
     -4.28329     -3.29170      7.86731        -0.073388     -0.025094     -0.011310
     -3.41999     -0.78117      7.91444         0.177754     -1.076875     -0.552986
     -1.79607      0.15428      9.82600         1.191662     -0.734535      0.363825
     -1.74916      1.38561      2.46678        -0.037373      0.014930     -0.033802
     -1.70967      1.12952      7.37283         0.052210     -0.072040      0.160310
     -1.03999      1.90162      4.93680        -0.199580      0.076343      0.088851
     -0.85112      3.56971      6.97328        -0.261073     -0.030665      0.310209
     -0.83506     -1.35652      7.85285        -0.232473      0.151735     -0.056020
     -0.61020     -1.07006     11.90730        -0.012669      0.012664      0.088791
     -3.58018      1.17288      9.17691         0.445798      7.825246      1.234686
      0.69625     -3.47497      7.74305         0.007702     -0.008170     -0.228605
      0.75016      5.64972      6.69801         0.015443     -0.010249      0.001248
      0.78321      1.23474      3.10182        -0.428279      0.363688     -0.383972
      0.87286     -1.81622      9.84740        -0.102211     -0.030260     -0.043546
      0.87921      1.55685      6.75592        -0.326597      0.275992      0.221765
      1.46883     -4.91815      9.84039         0.111612      0.094886     -0.116501
      1.81578     -1.11327      7.49732        -0.213621     -0.244664      0.607140
      1.86417     -0.43121      4.90400        -0.016219     -0.115766     -0.896608
      1.88458     -5.80665      7.37163         0.170281      0.153737     -0.026103
      2.01866     -1.26277     12.17390        -0.138646      0.046108     -0.054471
      2.13396     -0.92664      2.36373         0.229717     -0.133847     -0.965483
      3.39190      1.19636      3.44257         0.680629      0.464234     -0.357230
      3.69668      0.91510      6.66566         0.277091      0.247459      0.124333
      4.52391      3.41849      6.99921         0.011951      0.080999      0.028563
     -4.68679     -1.74685      8.19835         0.369427      0.290401     -0.041349
     -1.93172     -0.22899      8.24223        -0.381292      0.275684      0.107160
     -1.92472     -0.27409     11.38828         0.061533     -0.212441     -0.267709
     -0.74455      5.08303      6.42126         0.045705      0.494662     -0.153536
     -0.63884      2.01252      6.51893         0.545659     -0.358424     -0.350035
     -0.59933      2.04470      3.38672         0.397496     -0.125159     -0.043656
      0.65548     -1.91973      8.24279         0.543348      0.270077     -0.079538
      0.70662     -1.90958     11.45012         0.077145      0.002730      0.076718
      0.88540     -4.96879      8.33274        -0.468326     -0.494649      0.318458
      2.05982      0.32184      3.37030        -0.405225     -1.045400      2.698639
      4.92677      1.90799      6.49569        -0.238531     -0.255179      0.068706
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75579710 eV

  ML energy  without entropy=     -316.75579710  ML energy(sigma->0) =     -316.75579710

      MLFF:  cpu time      0.0207: real time      0.0222
     LOOP+:  cpu time      0.0207: real time      0.0222
 Finite differences progress:
  Degree of freedom:  98/126
  Displacement:        2/  2
  Total:             196/252
  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

 
 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
 


--------------------------------------- Ionic step      198  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.59269   -22.91979   -12.64294    -5.37256    -1.52375     0.20674
  in kB     -23.08485   -45.64083   -25.17626   -10.69854    -3.03429     0.41169
  external pressure =      -31.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.30 kB
  Total+kin.   -23.085     -45.641     -25.176     -10.699      -3.034       0.412
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.156401     -0.866536     -1.516248
     -3.22917      2.43406      9.31778        -1.876988     -5.804584     -0.828042
      1.30435     -2.44263      4.67861        -0.171648     -0.168161     -0.040237
      0.37187     -2.35379      5.20558        -0.245210      0.393252      0.450495
      1.29827     -2.43113      3.60230         0.154628      0.206127     -0.285257
      2.15768     -2.84909      5.19020         0.392647      0.129828      0.358259
     -5.12978     -1.65336      9.76418         0.019906     -0.031470      0.044730
     -4.28329     -3.29170      7.86731        -0.077561     -0.034334     -0.010579
     -3.41999     -0.78117      7.91444         0.274590     -1.023481     -0.504779
     -1.79607      0.15428      9.82600         1.217330     -0.654230      0.608847
     -1.74916      1.38561      2.46678        -0.038607      0.013623     -0.034497
     -1.70967      1.12952      7.37283         0.064064      0.002475      0.153466
     -1.03999      1.90162      4.93680        -0.201341      0.073998      0.097686
     -0.85112      3.56971      6.97328        -0.259798     -0.031797      0.311795
     -0.83506     -1.35652      7.85285        -0.368625      0.328491      0.029012
     -0.61020     -1.07006     11.90730        -0.027328      0.023855      0.076576
     -3.58018      1.17288      9.17691         0.468419      7.780546      1.223640
      0.69625     -3.47497      7.74305         0.016867     -0.025497     -0.229339
      0.75016      5.64972      6.69801         0.030961      0.001710     -0.008711
      0.78321      1.23474      3.10182        -0.427686      0.361126     -0.383564
      0.87286     -1.81622      9.84740        -0.093873     -0.031349     -0.024894
      0.87921      1.55685      6.75592        -0.331876      0.278378      0.223647
      1.46883     -4.91815      9.84039         0.112520      0.092263     -0.117470
      1.81578     -1.11327      7.49732        -0.195803     -0.240022      0.603047
      1.86417     -0.43121      4.90400        -0.015686     -0.115339     -0.897895
      1.88458     -5.80665      7.37163         0.175865      0.142886     -0.042554
      2.01866     -1.26277     12.17390        -0.151215      0.045130     -0.057542
      2.13396     -0.92664      2.36373         0.232407     -0.134925     -0.965850
      3.39190      1.19636      3.44257         0.682851      0.461202     -0.358760
      3.69668      0.91510      6.66566         0.277732      0.248122      0.123956
      4.52391      3.41849      6.99921         0.009796      0.081502      0.029686
     -4.68679     -1.74685      8.19835         0.405320      0.308939     -0.048675
     -1.93172     -0.21899      8.25223        -0.407618     -0.119983     -0.288182
     -1.92472     -0.27409     11.38828         0.057379     -0.226583     -0.193336
     -0.74455      5.08303      6.42126         0.034197      0.492407     -0.161550
     -0.63884      2.01252      6.51893         0.555647     -0.351968     -0.361928
     -0.59933      2.04470      3.38672         0.399109     -0.117604     -0.046619
      0.65548     -1.91973      8.24279         0.493297      0.288998     -0.093576
      0.70662     -1.90958     11.45012         0.094520     -0.003587      0.071218
      0.88540     -4.96879      8.33274        -0.477644     -0.475537      0.325735
      2.05982      0.32184      3.37030        -0.407076     -1.043291      2.699513
      4.92677      1.90799      6.49569        -0.238071     -0.254581      0.068775
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75567872 eV

  ML energy  without entropy=     -316.75567872  ML energy(sigma->0) =     -316.75567872

      MLFF:  cpu time      0.0211: real time      0.0215
     LOOP+:  cpu time      0.0211: real time      0.0215
 Finite differences progress:
  Degree of freedom:  99/126
  Displacement:        1/  2
  Total:             197/252
  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

 
 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
 


--------------------------------------- Ionic step      199  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.39844   -22.57545   -13.26457    -5.37806    -1.80953     0.10242
  in kB     -22.69803   -44.95514   -26.41412   -10.70949    -3.60336     0.20395
  external pressure =      -31.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.36 kB
  Total+kin.   -22.698     -44.955     -26.414     -10.709      -3.603       0.204
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.144486     -0.870197     -1.517150
     -3.22917      2.43406      9.31778        -1.881482     -5.830056     -0.821625
      1.30435     -2.44263      4.67861        -0.170776     -0.166577     -0.039066
      0.37187     -2.35379      5.20558        -0.244201      0.391980      0.448970
      1.29827     -2.43113      3.60230         0.154957      0.205765     -0.284918
      2.15768     -2.84909      5.19020         0.392149      0.128523      0.357970
     -5.12978     -1.65336      9.76418         0.023466     -0.032798      0.033992
     -4.28329     -3.29170      7.86731        -0.075778     -0.029924     -0.008844
     -3.41999     -0.78117      7.91444         0.203142     -1.041105     -0.578824
     -1.79607      0.15428      9.82600         1.184328     -0.734414      0.216372
     -1.74916      1.38561      2.46678        -0.036967      0.013920     -0.030411
     -1.70967      1.12952      7.37283         0.086889      0.193537     -0.023967
     -1.03999      1.90162      4.93680        -0.205640      0.067405      0.116089
     -0.85112      3.56971      6.97328        -0.267488     -0.059256      0.315715
     -0.83506     -1.35652      7.85285        -0.298643      0.256684     -0.064164
     -0.61020     -1.07006     11.90730        -0.005425      0.008048      0.096993
     -3.58018      1.17288      9.17691         0.453714      7.816647      1.220706
      0.69625     -3.47497      7.74305         0.010798     -0.013713     -0.228491
      0.75016      5.64972      6.69801         0.003473     -0.019158      0.009505
      0.78321      1.23474      3.10182        -0.430705      0.363170     -0.380504
      0.87286     -1.81622      9.84740        -0.096941     -0.032497     -0.038228
      0.87921      1.55685      6.75592        -0.355717      0.275695      0.226769
      1.46883     -4.91815      9.84039         0.112217      0.094245     -0.113738
      1.81578     -1.11327      7.49732        -0.203275     -0.238972      0.602723
      1.86417     -0.43121      4.90400        -0.017896     -0.113481     -0.895807
      1.88458     -5.80665      7.37163         0.167885      0.160007     -0.013456
      2.01866     -1.26277     12.17390        -0.140221      0.046023     -0.054641
      2.13396     -0.92664      2.36373         0.227220     -0.137066     -0.963798
      3.39190      1.19636      3.44257         0.677974      0.463254     -0.355961
      3.69668      0.91510      6.66566         0.275353      0.247325      0.124847
      4.52391      3.41849      6.99921         0.012780      0.076940      0.030747
     -4.68679     -1.74685      8.19835         0.391347      0.300943     -0.040855
     -1.93172     -0.21899      8.23223        -0.395973     -0.183306      0.540986
     -1.92472     -0.27409     11.38828         0.064645     -0.208864     -0.330497
     -0.74455      5.08303      6.42126         0.058197      0.517523     -0.162059
     -0.63884      2.01252      6.51893         0.597886     -0.300867     -0.398796
     -0.59933      2.04470      3.38672         0.401889     -0.118316     -0.061883
      0.65548     -1.91973      8.24279         0.508637      0.284394     -0.078888
      0.70662     -1.90958     11.45012         0.069101      0.010224      0.070129
      0.88540     -4.96879      8.33274        -0.464460     -0.494214      0.310590
      2.05982      0.32184      3.37030        -0.402908     -1.044732      2.696659
      4.92677      1.90799      6.49569        -0.239064     -0.252739      0.066808
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75305361 eV

  ML energy  without entropy=     -316.75305361  ML energy(sigma->0) =     -316.75305361

      MLFF:  cpu time      0.0210: real time      0.0229
     LOOP+:  cpu time      0.0210: real time      0.0229
 Finite differences progress:
  Degree of freedom:  99/126
  Displacement:        2/  2
  Total:             198/252
  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

 
 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
 


--------------------------------------- Ionic step      200  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.47680   -22.82484   -12.94326    -5.70177    -1.74181     0.27885
  in kB     -22.85408   -45.45175   -25.77428   -11.35411    -3.46851     0.55528
  external pressure =      -31.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.36 kB
  Total+kin.   -22.854     -45.452     -25.774     -11.354      -3.469       0.555
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.149935     -0.867975     -1.518175
     -3.22917      2.43406      9.31778        -1.881720     -5.822051     -0.824533
      1.30435     -2.44263      4.67861        -0.170257     -0.166726     -0.041221
      0.37187     -2.35379      5.20558        -0.244685      0.392382      0.449460
      1.29827     -2.43113      3.60230         0.155167      0.206567     -0.285521
      2.15768     -2.84909      5.19020         0.392236      0.128862      0.358156
     -5.12978     -1.65336      9.76418         0.011059     -0.034574      0.023149
     -4.28329     -3.29170      7.86731        -0.078538     -0.032105     -0.012473
     -3.41999     -0.78117      7.91444         0.239964     -1.030633     -0.542872
     -1.79607      0.15428      9.82600         1.232637     -0.693526      0.394800
     -1.74916      1.38561      2.46678        -0.038863      0.015309     -0.032576
     -1.70967      1.12952      7.37283         0.074645      0.093846      0.066410
     -1.03999      1.90162      4.93680        -0.203931      0.068714      0.105844
     -0.85112      3.56971      6.97328        -0.271299     -0.060289      0.315873
     -0.83506     -1.35652      7.85285        -0.332370      0.292623     -0.015540
     -0.61020     -1.07006     11.90730         0.163058     -0.075966      0.149358
     -3.58018      1.17288      9.17691         0.465463      7.804385      1.222574
      0.69625     -3.47497      7.74305         0.013767     -0.014926     -0.225974
      0.75016      5.64972      6.69801         0.169436      0.083398     -0.022398
      0.78321      1.23474      3.10182        -0.432017      0.363736     -0.381584
      0.87286     -1.81622      9.84740        -0.104061     -0.025787     -0.013546
      0.87921      1.55685      6.75592        -0.342572      0.275239      0.225909
      1.46883     -4.91815      9.84039         0.111790      0.096341     -0.110561
      1.81578     -1.11327      7.49732        -0.200646     -0.239623      0.605613
      1.86417     -0.43121      4.90400        -0.018613     -0.115173     -0.892853
      1.88458     -5.80665      7.37163         0.202286      0.132387     -0.040842
      2.01866     -1.26277     12.17390        -0.163419      0.047994     -0.063121
      2.13396     -0.92664      2.36373         0.216763     -0.133126     -0.959449
      3.39190      1.19636      3.44257         0.678443      0.464998     -0.354678
      3.69668      0.91510      6.66566         0.276643      0.249721      0.125649
      4.52391      3.41849      6.99921         0.003918      0.098117      0.030004
     -4.68679     -1.74685      8.19835         0.408122      0.303649     -0.027153
     -1.93172     -0.21899      8.24223        -0.403735     -0.148319      0.130067
     -1.91472     -0.27409     11.38828        -0.400611     -0.188427     -0.271525
     -0.74455      5.08303      6.42126         0.102348      0.530007     -0.155238
     -0.63884      2.01252      6.51893         0.576300     -0.315571     -0.380068
     -0.59933      2.04470      3.38672         0.401996     -0.118273     -0.053391
      0.65548     -1.91973      8.24279         0.501565      0.281694     -0.099587
      0.70662     -1.90958     11.45012         0.138564     -0.033587      0.062975
      0.88540     -4.96879      8.33274        -0.467151     -0.499740      0.306008
      2.05982      0.32184      3.37030        -0.395431     -1.049092      2.689699
      4.92677      1.90799      6.49569        -0.236316     -0.264481      0.063332
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75474221 eV

  ML energy  without entropy=     -316.75474221  ML energy(sigma->0) =     -316.75474221

      MLFF:  cpu time      0.0211: real time      0.0216
     LOOP+:  cpu time      0.0211: real time      0.0216
 Finite differences progress:
  Degree of freedom: 100/126
  Displacement:        1/  2
  Total:             199/252
  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

 
 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
 


--------------------------------------- Ionic step      201  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.50010   -22.66582   -12.98070    -5.04940    -1.59939     0.03233
  in kB     -22.90048   -45.13510   -25.84884   -10.05501    -3.18492     0.06438
  external pressure =      -31.29 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.29 kB
  Total+kin.   -22.900     -45.135     -25.849     -10.055      -3.185       0.064
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.150949     -0.868727     -1.515236
     -3.22917      2.43406      9.31778        -1.876654     -5.812567     -0.825155
      1.30435     -2.44263      4.67861        -0.172183     -0.168054     -0.038071
      0.37187     -2.35379      5.20558        -0.244734      0.392859      0.450016
      1.29827     -2.43113      3.60230         0.154431      0.205333     -0.284662
      2.15768     -2.84909      5.19020         0.392570      0.129500      0.358074
     -5.12978     -1.65336      9.76418         0.032388     -0.029647      0.055614
     -4.28329     -3.29170      7.86731        -0.074809     -0.032031     -0.006939
     -3.41999     -0.78117      7.91444         0.237226     -1.034207     -0.541313
     -1.79607      0.15428      9.82600         1.167614     -0.699238      0.418094
     -1.74916      1.38561      2.46678        -0.036677      0.012246     -0.032343
     -1.70967      1.12952      7.37283         0.075653      0.098335      0.064082
     -1.03999      1.90162      4.93680        -0.203040      0.072755      0.107908
     -0.85112      3.56971      6.97328        -0.255955     -0.030723      0.311622
     -0.83506     -1.35652      7.85285        -0.334793      0.292378     -0.020361
     -0.61020     -1.07006     11.90730        -0.187362      0.101336      0.028286
     -3.58018      1.17288      9.17691         0.455844      7.793203      1.221900
      0.69625     -3.47497      7.74305         0.013803     -0.024090     -0.231827
      0.75016      5.64972      6.69801        -0.142562     -0.107779      0.024751
      0.78321      1.23474      3.10182        -0.426337      0.360535     -0.382498
      0.87286     -1.81622      9.84740        -0.086820     -0.038021     -0.049460
      0.87921      1.55685      6.75592        -0.344961      0.278888      0.224507
      1.46883     -4.91815      9.84039         0.112920      0.090203     -0.120541
      1.81578     -1.11327      7.49732        -0.198507     -0.239403      0.600192
      1.86417     -0.43121      4.90400        -0.014982     -0.113652     -0.900865
      1.88458     -5.80665      7.37163         0.141896      0.169265     -0.015794
      2.01866     -1.26277     12.17390        -0.128017      0.043192     -0.049047
      2.13396     -0.92664      2.36373         0.242968     -0.138873     -0.970244
      3.39190      1.19636      3.44257         0.682325      0.459392     -0.360064
      3.69668      0.91510      6.66566         0.276437      0.245740      0.123154
      4.52391      3.41849      6.99921         0.018619      0.060430      0.030413
     -4.68679     -1.74685      8.19835         0.388471      0.306127     -0.062419
     -1.93172     -0.21899      8.24223        -0.396843     -0.147299      0.137335
     -1.93472     -0.27409     11.38828         0.521443     -0.231246     -0.259467
     -0.74455      5.08303      6.42126        -0.010433      0.479491     -0.168345
     -0.63884      2.01252      6.51893         0.577184     -0.337481     -0.380709
     -0.59933      2.04470      3.38672         0.398988     -0.117702     -0.055094
      0.65548     -1.91973      8.24279         0.500538      0.291584     -0.072894
      0.70662     -1.90958     11.45012         0.025428      0.039785      0.078410
      0.88540     -4.96879      8.33274        -0.474726     -0.470101      0.330218
      2.05982      0.32184      3.37030        -0.414611     -1.038848      2.706555
      4.92677      1.90799      6.49569        -0.240790     -0.242890      0.072216
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75352579 eV

  ML energy  without entropy=     -316.75352579  ML energy(sigma->0) =     -316.75352579

      MLFF:  cpu time      0.0203: real time      0.0235
     LOOP+:  cpu time      0.0203: real time      0.0235
 Finite differences progress:
  Degree of freedom: 100/126
  Displacement:        2/  2
  Total:             200/252
  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

 
 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
 


--------------------------------------- Ionic step      202  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.80559   -22.63026   -12.77867    -5.43485    -1.49071     0.08726
  in kB     -23.50881   -45.06429   -25.44653   -10.82257    -2.96848     0.17377
  external pressure =      -31.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.34 kB
  Total+kin.   -23.509     -45.064     -25.447     -10.823      -2.968       0.174
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.150591     -0.867280     -1.516341
     -3.22917      2.43406      9.31778        -1.879643     -5.811025     -0.827916
      1.30435     -2.44263      4.67861        -0.170340     -0.165340     -0.040874
      0.37187     -2.35379      5.20558        -0.244650      0.393385      0.450110
      1.29827     -2.43113      3.60230         0.155376      0.207005     -0.285721
      2.15768     -2.84909      5.19020         0.392310      0.129731      0.358072
     -5.12978     -1.65336      9.76418         0.015183     -0.033283      0.030391
     -4.28329     -3.29170      7.86731        -0.075353     -0.033716     -0.010881
     -3.41999     -0.78117      7.91444         0.243653     -1.029646     -0.539899
     -1.79607      0.15428      9.82600         1.202519     -0.647117      0.352342
     -1.74916      1.38561      2.46678        -0.037350      0.012571     -0.034157
     -1.70967      1.12952      7.37283         0.073941      0.094103      0.068734
     -1.03999      1.90162      4.93680        -0.203922      0.069234      0.106200
     -0.85112      3.56971      6.97328        -0.268188     -0.054329      0.315213
     -0.83506     -1.35652      7.85285        -0.335250      0.294966     -0.015904
     -0.61020     -1.07006     11.90730        -0.103056      0.098442      0.051698
     -3.58018      1.17288      9.17691         0.460731      7.793050      1.221871
      0.69625     -3.47497      7.74305         0.019549     -0.036938     -0.232905
      0.75016      5.64972      6.69801         0.109397      0.090242     -0.014481
      0.78321      1.23474      3.10182        -0.427753      0.362568     -0.381926
      0.87286     -1.81622      9.84740        -0.089787     -0.036158     -0.043837
      0.87921      1.55685      6.75592        -0.343930      0.274589      0.225427
      1.46883     -4.91815      9.84039         0.115204      0.086253     -0.136139
      1.81578     -1.11327      7.49732        -0.199601     -0.242211      0.601992
      1.86417     -0.43121      4.90400        -0.015945     -0.113331     -0.897205
      1.88458     -5.80665      7.37163         0.155421      0.335232      0.076985
      2.01866     -1.26277     12.17390        -0.134083      0.045727     -0.053927
      2.13396     -0.92664      2.36373         0.218350     -0.131229     -0.959301
      3.39190      1.19636      3.44257         0.700024      0.466652     -0.361997
      3.69668      0.91510      6.66566         0.277355      0.246614      0.122299
      4.52391      3.41849      6.99921         0.016050      0.069506      0.028619
     -4.68679     -1.74685      8.19835         0.391987      0.304923     -0.041185
     -1.93172     -0.21899      8.24223        -0.402213     -0.153072      0.124847
     -1.92472     -0.26409     11.38828         0.083973     -0.676151     -0.277083
     -0.74455      5.08303      6.42126         0.082817      0.519749     -0.157630
     -0.63884      2.01252      6.51893         0.578721     -0.318076     -0.381507
     -0.59933      2.04470      3.38672         0.400240     -0.116614     -0.053513
      0.65548     -1.91973      8.24279         0.500227      0.296863     -0.077017
      0.70662     -1.90958     11.45012         0.046131      0.023289      0.077022
      0.88540     -4.96879      8.33274        -0.504671     -0.449210      0.356301
      2.05982      0.32184      3.37030        -0.410552     -1.053858      2.694243
      4.92677      1.90799      6.49569        -0.242283     -0.246113      0.078982
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75197477 eV

  ML energy  without entropy=     -316.75197477  ML energy(sigma->0) =     -316.75197477

      MLFF:  cpu time      0.0213: real time      0.0221
     LOOP+:  cpu time      0.0213: real time      0.0221
 Finite differences progress:
  Degree of freedom: 101/126
  Displacement:        1/  2
  Total:             201/252
  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

 
 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
 


--------------------------------------- Ionic step      203  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.17330   -22.86591   -13.13750    -5.31740    -1.83679     0.21930
  in kB     -22.24971   -45.53355   -26.16107   -10.58869    -3.65765     0.43670
  external pressure =      -31.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.31 kB
  Total+kin.   -22.250     -45.534     -26.161     -10.589      -3.658       0.437
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.150297     -0.869411     -1.517074
     -3.22917      2.43406      9.31778        -1.878720     -5.823568     -0.821754
      1.30435     -2.44263      4.67861        -0.172105     -0.169419     -0.038446
      0.37187     -2.35379      5.20558        -0.244774      0.391858      0.449370
      1.29827     -2.43113      3.60230         0.154217      0.204901     -0.284463
      2.15768     -2.84909      5.19020         0.392494      0.128631      0.358161
     -5.12978     -1.65336      9.76418         0.028230     -0.030968      0.048289
     -4.28329     -3.29170      7.86731        -0.077967     -0.030461     -0.008547
     -3.41999     -0.78117      7.91444         0.233589     -1.035188     -0.544294
     -1.79607      0.15428      9.82600         1.197947     -0.745800      0.459327
     -1.74916      1.38561      2.46678        -0.038232      0.014987     -0.030779
     -1.70967      1.12952      7.37283         0.076358      0.098067      0.061764
     -1.03999      1.90162      4.93680        -0.203053      0.072215      0.107544
     -0.85112      3.56971      6.97328        -0.259092     -0.036748      0.312293
     -0.83506     -1.35652      7.85285        -0.331921      0.290027     -0.019996
     -0.61020     -1.07006     11.90730         0.073316     -0.067141      0.123120
     -3.58018      1.17288      9.17691         0.460601      7.804519      1.222645
      0.69625     -3.47497      7.74305         0.008091     -0.002277     -0.224936
      0.75016      5.64972      6.69801        -0.079580     -0.109709      0.016074
      0.78321      1.23474      3.10182        -0.430621      0.361741     -0.382146
      0.87286     -1.81622      9.84740        -0.101031     -0.027727     -0.019363
      0.87921      1.55685      6.75592        -0.343593      0.279500      0.224990
      1.46883     -4.91815      9.84039         0.109526      0.100230     -0.095150
      1.81578     -1.11327      7.49732        -0.199551     -0.236838      0.603796
      1.86417     -0.43121      4.90400        -0.017638     -0.115486     -0.896482
      1.88458     -5.80665      7.37163         0.186768     -0.023437     -0.125602
      2.01866     -1.26277     12.17390        -0.157216      0.045431     -0.058219
      2.13396     -0.92664      2.36373         0.241288     -0.140742     -0.970343
      3.39190      1.19636      3.44257         0.660961      0.457830     -0.352765
      3.69668      0.91510      6.66566         0.275739      0.248842      0.126489
      4.52391      3.41849      6.99921         0.006514      0.088918      0.031786
     -4.68679     -1.74685      8.19835         0.404515      0.304880     -0.048353
     -1.93172     -0.21899      8.24223        -0.398362     -0.142571      0.142567
     -1.92472     -0.28409     11.38828         0.041140      0.234688     -0.257300
     -0.74455      5.08303      6.42126         0.009439      0.490208     -0.165933
     -0.63884      2.01252      6.51893         0.574765     -0.334908     -0.379270
     -0.59933      2.04470      3.38672         0.400755     -0.119353     -0.054967
      0.65548     -1.91973      8.24279         0.501859      0.276532     -0.095350
      0.70662     -1.90958     11.45012         0.117553     -0.016536      0.064369
      0.88540     -4.96879      8.33274        -0.437594     -0.520317      0.280361
      2.05982      0.32184      3.37030        -0.399468     -1.034199      2.701918
      4.92677      1.90799      6.49569        -0.234852     -0.261200      0.056670
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75634909 eV

  ML energy  without entropy=     -316.75634909  ML energy(sigma->0) =     -316.75634909

      MLFF:  cpu time      0.0248: real time      0.0252
     LOOP+:  cpu time      0.0248: real time      0.0252
 Finite differences progress:
  Degree of freedom: 101/126
  Displacement:        2/  2
  Total:             202/252
  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

 
 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
 


--------------------------------------- Ionic step      204  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.39364   -22.59864   -13.28362    -5.44877    -1.48361     0.17860
  in kB     -22.68849   -45.00132   -26.45205   -10.85030    -2.95435     0.35564
  external pressure =      -31.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.38 kB
  Total+kin.   -22.688     -45.001     -26.452     -10.850      -2.954       0.356
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.151962     -0.868817     -1.515579
     -3.22917      2.43406      9.31778        -1.877967     -5.831222     -0.825847
      1.30435     -2.44263      4.67861        -0.171796     -0.168444     -0.039969
      0.37187     -2.35379      5.20558        -0.244627      0.392104      0.449784
      1.29827     -2.43113      3.60230         0.154428      0.205052     -0.284770
      2.15768     -2.84909      5.19020         0.392264      0.128703      0.358230
     -5.12978     -1.65336      9.76418         0.022603     -0.032779      0.043755
     -4.28329     -3.29170      7.86731        -0.078121     -0.034188     -0.010104
     -3.41999     -0.78117      7.91444         0.224172     -1.038973     -0.552508
     -1.79607      0.15428      9.82600         1.187358     -0.748108      0.617271
     -1.74916      1.38561      2.46678        -0.038844      0.013947     -0.034647
     -1.70967      1.12952      7.37283         0.078313      0.105310      0.050434
     -1.03999      1.90162      4.93680        -0.203365      0.071469      0.105186
     -0.85112      3.56971      6.97328        -0.262248     -0.042107      0.312915
     -0.83506     -1.35652      7.85285        -0.322768      0.281709     -0.027653
     -0.61020     -1.07006     11.90730         0.040395     -0.018529      0.138672
     -3.58018      1.17288      9.17691         0.457718      7.811854      1.224730
      0.69625     -3.47497      7.74305         0.019500     -0.035036     -0.230231
      0.75016      5.64972      6.69801        -0.001988     -0.021136      0.032355
      0.78321      1.23474      3.10182        -0.427239      0.361644     -0.382178
      0.87286     -1.81622      9.84740        -0.096970     -0.033187     -0.024023
      0.87921      1.55685      6.75592        -0.341219      0.278327      0.224172
      1.46883     -4.91815      9.84039         0.113596      0.089597     -0.125686
      1.81578     -1.11327      7.49732        -0.197031     -0.240861      0.602081
      1.86417     -0.43121      4.90400        -0.014812     -0.113111     -0.898525
      1.88458     -5.80665      7.37163         0.161379      0.251346      0.064264
      2.01866     -1.26277     12.17390        -0.153305      0.045786     -0.057469
      2.13396     -0.92664      2.36373         0.231684     -0.134699     -0.964795
      3.39190      1.19636      3.44257         0.694020      0.462980     -0.361139
      3.69668      0.91510      6.66566         0.278327      0.248767      0.122474
      4.52391      3.41849      6.99921         0.008887      0.083629      0.029068
     -4.68679     -1.74685      8.19835         0.410147      0.310361     -0.043822
     -1.93172     -0.21899      8.24223        -0.396138     -0.142576      0.201723
     -1.92472     -0.27409     11.39828         0.053874     -0.232326     -0.701299
     -0.74455      5.08303      6.42126         0.043606      0.503856     -0.164453
     -0.63884      2.01252      6.51893         0.571293     -0.334226     -0.373996
     -0.59933      2.04470      3.38672         0.400732     -0.117071     -0.053529
      0.65548     -1.91973      8.24279         0.489641      0.300140     -0.085165
      0.70662     -1.90958     11.45012         0.093494     -0.002330      0.062973
      0.88540     -4.96879      8.33274        -0.493878     -0.454791      0.342607
      2.05982      0.32184      3.37030        -0.413608     -1.047197      2.698992
      4.92677      1.90799      6.49569        -0.239547     -0.254869      0.075699
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75160763 eV

  ML energy  without entropy=     -316.75160763  ML energy(sigma->0) =     -316.75160763

      MLFF:  cpu time      0.0224: real time      0.0240
     LOOP+:  cpu time      0.0224: real time      0.0240
 Finite differences progress:
  Degree of freedom: 102/126
  Displacement:        1/  2
  Total:             203/252
  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

 
 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
 


--------------------------------------- Ionic step      205  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.59640   -22.89528   -12.62272    -5.30508    -1.85624     0.12633
  in kB     -23.09225   -45.59202   -25.13599   -10.56416    -3.69638     0.25157
  external pressure =      -31.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.27 kB
  Total+kin.   -23.092     -45.592     -25.136     -10.564      -3.696       0.252
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.148926     -0.867885     -1.517836
     -3.22917      2.43406      9.31778        -1.880402     -5.803282     -0.823798
      1.30435     -2.44263      4.67861        -0.170638     -0.166315     -0.039355
      0.37187     -2.35379      5.20558        -0.244792      0.393137      0.449698
      1.29827     -2.43113      3.60230         0.155168      0.206851     -0.285414
      2.15768     -2.84909      5.19020         0.392543      0.129658      0.358006
     -5.12978     -1.65336      9.76418         0.020776     -0.031468      0.034822
     -4.28329     -3.29170      7.86731        -0.075179     -0.029959     -0.009335
     -3.41999     -0.78117      7.91444         0.253302     -1.025708     -0.531533
     -1.79607      0.15428      9.82600         1.214408     -0.639541      0.179166
     -1.74916      1.38561      2.46678        -0.036731      0.013597     -0.030282
     -1.70967      1.12952      7.37283         0.071925      0.086735      0.080255
     -1.03999      1.90162      4.93680        -0.203619      0.069953      0.108575
     -0.85112      3.56971      6.97328        -0.265095     -0.049075      0.314612
     -0.83506     -1.35652      7.85285        -0.344571      0.303460     -0.008100
     -0.61020     -1.07006     11.90730        -0.072595      0.050173      0.034159
     -3.58018      1.17288      9.17691         0.463734      7.785552      1.219734
      0.69625     -3.47497      7.74305         0.008077     -0.004024     -0.227585
      0.75016      5.64972      6.69801         0.037282      0.004337     -0.032048
      0.78321      1.23474      3.10182        -0.431148      0.362666     -0.381892
      0.87286     -1.81622      9.84740        -0.093877     -0.030648     -0.039247
      0.87921      1.55685      6.75592        -0.346338      0.275743      0.226266
      1.46883     -4.91815      9.84039         0.111143      0.096885     -0.105536
      1.81578     -1.11327      7.49732        -0.202157     -0.238167      0.603714
      1.86417     -0.43121      4.90400        -0.018785     -0.115706     -0.895143
      1.88458     -5.80665      7.37163         0.181841      0.055664     -0.118990
      2.01866     -1.26277     12.17390        -0.137922      0.045384     -0.054662
      2.13396     -0.92664      2.36373         0.227866     -0.137250     -0.964819
      3.39190      1.19636      3.44257         0.666823      0.461495     -0.353569
      3.69668      0.91510      6.66566         0.274762      0.246672      0.126318
      4.52391      3.41849      6.99921         0.013726      0.074720      0.031345
     -4.68679     -1.74685      8.19835         0.386209      0.299355     -0.045666
     -1.93172     -0.21899      8.24223        -0.404462     -0.153051      0.064556
     -1.92472     -0.27409     11.37828         0.065855     -0.212671      0.192464
     -0.74455      5.08303      6.42126         0.048972      0.506156     -0.159079
     -0.63884      2.01252      6.51893         0.582263     -0.318627     -0.386860
     -0.59933      2.04470      3.38672         0.400263     -0.118893     -0.054943
      0.65548     -1.91973      8.24279         0.512595      0.273101     -0.087186
      0.70662     -1.90958     11.45012         0.069940      0.009051      0.078450
      0.88540     -4.96879      8.33274        -0.448264     -0.514793      0.293674
      2.05982      0.32184      3.37030        -0.396380     -1.040869      2.697150
      4.92677      1.90799      6.49569        -0.237593     -0.252411      0.059910
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75680186 eV

  ML energy  without entropy=     -316.75680186  ML energy(sigma->0) =     -316.75680186

      MLFF:  cpu time      0.0199: real time      0.0245
     LOOP+:  cpu time      0.0199: real time      0.0245
 Finite differences progress:
  Degree of freedom: 102/126
  Displacement:        2/  2
  Total:             204/252
  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

 
 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
 


--------------------------------------- Ionic step      206  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.22586   -22.78796   -13.09620    -5.14977    -1.69133     0.27040
  in kB     -22.35438   -45.37831   -26.07884   -10.25488    -3.36799     0.53846
  external pressure =      -31.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.27 kB
  Total+kin.   -22.354     -45.378     -26.079     -10.255      -3.368       0.538
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.150124     -0.869991     -1.519659
     -3.22917      2.43406      9.31778        -1.879585     -5.814052     -0.825647
      1.30435     -2.44263      4.67861        -0.171311     -0.165395     -0.039802
      0.37187     -2.35379      5.20558        -0.244339      0.392005      0.449819
      1.29827     -2.43113      3.60230         0.158226      0.209750     -0.293479
      2.15768     -2.84909      5.19020         0.391809      0.128947      0.358402
     -5.12978     -1.65336      9.76418         0.065592     -0.037344      0.093561
     -4.28329     -3.29170      7.86731        -0.074733     -0.034537     -0.012986
     -3.41999     -0.78117      7.91444         0.244703     -1.029937     -0.544005
     -1.79607      0.15428      9.82600         1.193503     -0.704697      0.421211
     -1.74916      1.38561      2.46678        -0.039574      0.014160     -0.033171
     -1.70967      1.12952      7.37283         0.075666      0.094962      0.067131
     -1.03999      1.90162      4.93680        -0.203465      0.069762      0.107154
     -0.85112      3.56971      6.97328        -0.234026     -0.031672      0.308041
     -0.83506     -1.35652      7.85285        -0.334664      0.293210     -0.015787
     -0.61020     -1.07006     11.90730        -0.033721      0.017821      0.084880
     -3.58018      1.17288      9.17691         0.460498      7.797702      1.222037
      0.69625     -3.47497      7.74305         0.014930     -0.020573     -0.228985
      0.75016      5.64972      6.69801         0.238296      0.062377      0.036849
      0.78321      1.23474      3.10182        -0.437218      0.372385     -0.378196
      0.87286     -1.81622      9.84740        -0.097548     -0.031116     -0.030585
      0.87921      1.55685      6.75592        -0.341062      0.276469      0.226193
      1.46883     -4.91815      9.84039         0.113006      0.092668     -0.117067
      1.81578     -1.11327      7.49732        -0.199832     -0.239179      0.604006
      1.86417     -0.43121      4.90400        -0.018258     -0.112426     -0.880386
      1.88458     -5.80665      7.37163         0.168792      0.134481     -0.035205
      2.01866     -1.26277     12.17390        -0.149022      0.045871     -0.059795
      2.13396     -0.92664      2.36373         0.348151     -0.204902     -1.030805
      3.39190      1.19636      3.44257         0.692708      0.472086     -0.353663
      3.69668      0.91510      6.66566         0.276660      0.248219      0.125259
      4.52391      3.41849      6.99921         0.009326      0.080835      0.029283
     -4.68679     -1.74685      8.19835         0.392718      0.304754     -0.035492
     -1.93172     -0.21899      8.24223        -0.400617     -0.147228      0.121607
     -1.92472     -0.27409     11.38828         0.117755     -0.180776     -0.265016
     -0.73455      5.08303      6.42126        -0.406728      0.486651     -0.165887
     -0.63884      2.01252      6.51893         0.573646     -0.325090     -0.381524
     -0.59933      2.04470      3.38672         0.405356     -0.120716     -0.054556
      0.65548     -1.91973      8.24279         0.502160      0.286649     -0.087225
      0.70662     -1.90958     11.45012         0.093896     -0.001797      0.071245
      0.88540     -4.96879      8.33274        -0.480261     -0.478556      0.325123
      2.05982      0.32184      3.37030        -0.404062     -1.077700      2.668376
      4.92677      1.90799      6.49569        -0.237247     -0.254082      0.068747
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75464624 eV

  ML energy  without entropy=     -316.75464624  ML energy(sigma->0) =     -316.75464624

      MLFF:  cpu time      0.0213: real time      0.0217
     LOOP+:  cpu time      0.0213: real time      0.0217
 Finite differences progress:
  Degree of freedom: 103/126
  Displacement:        1/  2
  Total:             205/252
  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

 
 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
 


--------------------------------------- Ionic step      207  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.74836   -22.70854   -12.82390    -5.59839    -1.63848     0.03662
  in kB     -23.39484   -45.22017   -25.53659   -11.14823    -3.26276     0.07292
  external pressure =      -31.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.38 kB
  Total+kin.   -23.395     -45.220     -25.537     -11.148      -3.263       0.073
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.150788     -0.866693     -1.513746
     -3.22917      2.43406      9.31778        -1.878816     -5.820596     -0.824059
      1.30435     -2.44263      4.67861        -0.171128     -0.169364     -0.039447
      0.37187     -2.35379      5.20558        -0.245057      0.393246      0.449630
      1.29827     -2.43113      3.60230         0.151285      0.202108     -0.276578
      2.15768     -2.84909      5.19020         0.392992      0.129432      0.357775
     -5.12978     -1.65336      9.76418        -0.021384     -0.026882     -0.014569
     -4.28329     -3.29170      7.86731        -0.078566     -0.029676     -0.006441
     -3.41999     -0.78117      7.91444         0.232619     -1.034854     -0.540154
     -1.79607      0.15428      9.82600         1.206846     -0.687687      0.390436
     -1.74916      1.38561      2.46678        -0.036003      0.013376     -0.031758
     -1.70967      1.12952      7.37283         0.074580      0.097092      0.063458
     -1.03999      1.90162      4.93680        -0.203519      0.071652      0.106506
     -0.85112      3.56971      6.97328        -0.292817     -0.057861      0.318952
     -0.83506     -1.35652      7.85285        -0.332543      0.291823     -0.020113
     -0.61020     -1.07006     11.90730         0.000975      0.013974      0.088799
     -3.58018      1.17288      9.17691         0.460857      7.799881      1.222519
      0.69625     -3.47497      7.74305         0.012676     -0.018542     -0.228838
      0.75016      5.64972      6.69801        -0.190976     -0.073994     -0.033247
      0.78321      1.23474      3.10182        -0.421127      0.351872     -0.385908
      0.87286     -1.81622      9.84740        -0.093281     -0.032750     -0.032601
      0.87921      1.55685      6.75592        -0.346402      0.277617      0.224210
      1.46883     -4.91815      9.84039         0.111726      0.093836     -0.114141
      1.81578     -1.11327      7.49732        -0.199317     -0.239846      0.601779
      1.86417     -0.43121      4.90400        -0.015320     -0.116428     -0.913377
      1.88458     -5.80665      7.37163         0.174857      0.168329     -0.020773
      2.01866     -1.26277     12.17390        -0.142360      0.045299     -0.052416
      2.13396     -0.92664      2.36373         0.108169     -0.062876     -0.894884
      3.39190      1.19636      3.44257         0.668090      0.452278     -0.361099
      3.69668      0.91510      6.66566         0.276430      0.247222      0.123540
      4.52391      3.41849      6.99921         0.013236      0.077605      0.031152
     -4.68679     -1.74685      8.19835         0.403728      0.305021     -0.053914
     -1.93172     -0.21899      8.24223        -0.399985     -0.148385      0.145606
     -1.92472     -0.27409     11.38828         0.004976     -0.254152     -0.259653
     -0.75455      5.08303      6.42126         0.487969      0.511278     -0.164507
     -0.63884      2.01252      6.51893         0.579824     -0.327722     -0.379238
     -0.59933      2.04470      3.38672         0.395620     -0.115184     -0.053866
      0.65548     -1.91973      8.24279         0.499966      0.286668     -0.085162
      0.70662     -1.90958     11.45012         0.069688      0.008484      0.070113
      0.88540     -4.96879      8.33274        -0.461823     -0.491223      0.311185
      2.05982      0.32184      3.37030        -0.406012     -1.010136      2.727973
      4.92677      1.90799      6.49569        -0.239884     -0.253240      0.066853
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75375855 eV

  ML energy  without entropy=     -316.75375855  ML energy(sigma->0) =     -316.75375855

      MLFF:  cpu time      0.0199: real time      0.0231
     LOOP+:  cpu time      0.0199: real time      0.0231
 Finite differences progress:
  Degree of freedom: 103/126
  Displacement:        2/  2
  Total:             206/252
  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

 
 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
 


--------------------------------------- Ionic step      208  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.24353   -23.03788   -12.90362    -5.40929    -1.46327     0.11753
  in kB     -22.38957   -45.87600   -25.69535   -10.77167    -2.91386     0.23404
  external pressure =      -31.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.32 kB
  Total+kin.   -22.390     -45.876     -25.695     -10.772      -2.914       0.234
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.157915     -0.861815     -1.512517
     -3.22917      2.43406      9.31778        -1.877729     -5.815621     -0.826555
      1.30435     -2.44263      4.67861        -0.172275     -0.170931     -0.039381
      0.37187     -2.35379      5.20558        -0.244559      0.392703      0.449823
      1.29827     -2.43113      3.60230         0.155554      0.201546     -0.285226
      2.15768     -2.84909      5.19020         0.392593      0.129057      0.357657
     -5.12978     -1.65336      9.76418         0.016517      0.001916      0.018504
     -4.28329     -3.29170      7.86731        -0.076828     -0.029507     -0.010765
     -3.41999     -0.78117      7.91444         0.237501     -1.033339     -0.540417
     -1.79607      0.15428      9.82600         1.197288     -0.700275      0.413806
     -1.74916      1.38561      2.46678        -0.037105      0.012560     -0.034927
     -1.70967      1.12952      7.37283         0.067867      0.076499      0.072640
     -1.03999      1.90162      4.93680        -0.203078      0.057846      0.085409
     -0.85112      3.56971      6.97328        -0.251691      0.185687      0.241082
     -0.83506     -1.35652      7.85285        -0.334002      0.290376     -0.016405
     -0.61020     -1.07006     11.90730        -0.024682      0.017172      0.085933
     -3.58018      1.17288      9.17691         0.457754      7.796362      1.224774
      0.69625     -3.47497      7.74305         0.013063     -0.023089     -0.228899
      0.75016      5.64972      6.69801         0.087186      0.047589      0.014992
      0.78321      1.23474      3.10182        -0.418887      0.353535     -0.388181
      0.87286     -1.81622      9.84740        -0.096127     -0.031636     -0.031065
      0.87921      1.55685      6.75592        -0.326846      0.258829      0.223803
      1.46883     -4.91815      9.84039         0.111007      0.091725     -0.118492
      1.81578     -1.11327      7.49732        -0.198524     -0.241325      0.602627
      1.86417     -0.43121      4.90400        -0.012921     -0.114298     -0.911893
      1.88458     -5.80665      7.37163         0.169794      0.147549     -0.029276
      2.01866     -1.26277     12.17390        -0.145917      0.045948     -0.055535
      2.13396     -0.92664      2.36373         0.158793     -0.047664     -0.910630
      3.39190      1.19636      3.44257         0.674014      0.452613     -0.363367
      3.69668      0.91510      6.66566         0.277629      0.246682      0.122551
      4.52391      3.41849      6.99921         0.011155      0.079877      0.029508
     -4.68679     -1.74685      8.19835         0.398991      0.301855     -0.047215
     -1.93172     -0.21899      8.24223        -0.395015     -0.137497      0.121150
     -1.92472     -0.27409     11.38828         0.086347     -0.202970     -0.263500
     -0.74455      5.09303      6.42126         0.035399      0.034280     -0.150141
     -0.63884      2.01252      6.51893         0.570960     -0.247950     -0.371254
     -0.59933      2.04470      3.38672         0.390895     -0.112474     -0.037578
      0.65548     -1.91973      8.24279         0.500987      0.288359     -0.086406
      0.70662     -1.90958     11.45012         0.085038      0.000027      0.069765
      0.88540     -4.96879      8.33274        -0.464753     -0.475813      0.322499
      2.05982      0.32184      3.37030        -0.418805     -1.011475      2.733013
      4.92677      1.90799      6.49569        -0.238673     -0.252914      0.070092
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75912269 eV

  ML energy  without entropy=     -316.75912269  ML energy(sigma->0) =     -316.75912269

      MLFF:  cpu time      0.0215: real time      0.0219
     LOOP+:  cpu time      0.0215: real time      0.0219
 Finite differences progress:
  Degree of freedom: 104/126
  Displacement:        1/  2
  Total:             207/252
  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

 
 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
 


--------------------------------------- Ionic step      209  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.74111   -22.45012   -13.01697    -5.34362    -1.87966     0.18631
  in kB     -23.38041   -44.70557   -25.92107   -10.64090    -3.74302     0.37100
  external pressure =      -31.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.34 kB
  Total+kin.   -23.380     -44.706     -25.921     -10.641      -3.743       0.371
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.142898     -0.874950     -1.520889
     -3.22917      2.43406      9.31778        -1.880675     -5.819034     -0.823122
      1.30435     -2.44263      4.67861        -0.170166     -0.163840     -0.039904
      0.37187     -2.35379      5.20558        -0.244843      0.392549      0.449639
      1.29827     -2.43113      3.60230         0.153973      0.210353     -0.284903
      2.15768     -2.84909      5.19020         0.392218      0.129320      0.358515
     -5.12978     -1.65336      9.76418         0.027153     -0.066708      0.061567
     -4.28329     -3.29170      7.86731        -0.076482     -0.034743     -0.008624
     -3.41999     -0.78117      7.91444         0.239853     -1.031410     -0.543823
     -1.79607      0.15428      9.82600         1.203170     -0.691974      0.397604
     -1.74916      1.38561      2.46678        -0.038442      0.014992     -0.029954
     -1.70967      1.12952      7.37283         0.082493      0.115822      0.057821
     -1.03999      1.90162      4.93680        -0.203868      0.083748      0.128627
     -0.85112      3.56971      6.97328        -0.276723     -0.291486      0.392499
     -0.83506     -1.35652      7.85285        -0.333207      0.294682     -0.019517
     -0.61020     -1.07006     11.90730        -0.007909      0.014611      0.087771
     -3.58018      1.17288      9.17691         0.463607      7.801225      1.219760
      0.69625     -3.47497      7.74305         0.014533     -0.016029     -0.228921
      0.75016      5.64972      6.69801        -0.052040     -0.065820     -0.013846
      0.78321      1.23474      3.10182        -0.439507      0.370783     -0.375875
      0.87286     -1.81622      9.84740        -0.094673     -0.032241     -0.032148
      0.87921      1.55685      6.75592        -0.360894      0.295516      0.226596
      1.46883     -4.91815      9.84039         0.113714      0.094788     -0.112711
      1.81578     -1.11327      7.49732        -0.200631     -0.237674      0.603149
      1.86417     -0.43121      4.90400        -0.020664     -0.114520     -0.881807
      1.88458     -5.80665      7.37163         0.173882      0.155434     -0.026626
      2.01866     -1.26277     12.17390        -0.145429      0.045214     -0.056661
      2.13396     -0.92664      2.36373         0.297930     -0.223434     -1.016641
      3.39190      1.19636      3.44257         0.686749      0.471794     -0.351365
      3.69668      0.91510      6.66566         0.275435      0.248767      0.126248
      4.52391      3.41849      6.99921         0.011433      0.078529      0.030926
     -4.68679     -1.74685      8.19835         0.397471      0.307941     -0.042183
     -1.93172     -0.21899      8.24223        -0.405636     -0.158263      0.146266
     -1.92472     -0.27409     11.38828         0.035828     -0.232513     -0.261200
     -0.74455      5.07303      6.42126         0.059989      0.991103     -0.183914
     -0.63884      2.01252      6.51893         0.582529     -0.405808     -0.389461
     -0.59933      2.04470      3.38672         0.410106     -0.123426     -0.071048
      0.65548     -1.91973      8.24279         0.501142      0.284961     -0.085969
      0.70662     -1.90958     11.45012         0.078440      0.006724      0.071607
      0.88540     -4.96879      8.33274        -0.477231     -0.494013      0.313756
      2.05982      0.32184      3.37030        -0.391276     -1.076566      2.663253
      4.92677      1.90799      6.49569        -0.238458     -0.254402      0.065505
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.74897141 eV

  ML energy  without entropy=     -316.74897141  ML energy(sigma->0) =     -316.74897141

      MLFF:  cpu time      0.0211: real time      0.0215
     LOOP+:  cpu time      0.0211: real time      0.0215
 Finite differences progress:
  Degree of freedom: 104/126
  Displacement:        2/  2
  Total:             208/252
  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

 
 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
 


--------------------------------------- Ionic step      210  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.38559   -22.54504   -13.31763    -5.41641    -1.60711    -0.01587
  in kB     -22.67244   -44.89458   -26.51977   -10.78585    -3.20028    -0.03161
  external pressure =      -31.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.36 kB
  Total+kin.   -22.672     -44.895     -26.520     -10.786      -3.200      -0.032
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.149944     -0.868307     -1.513175
     -3.22917      2.43406      9.31778        -1.880271     -5.819911     -0.825181
      1.30435     -2.44263      4.67861        -0.170041     -0.169504     -0.040167
      0.37187     -2.35379      5.20558        -0.246010      0.393058      0.450189
      1.29827     -2.43113      3.60230         0.149702      0.202355     -0.279012
      2.15768     -2.84909      5.19020         0.392197      0.128836      0.358762
     -5.12978     -1.65336      9.76418         0.076436     -0.052352      0.268914
     -4.28329     -3.29170      7.86731        -0.072230     -0.049510     -0.021542
     -3.41999     -0.78117      7.91444         0.253503     -1.022811     -0.552816
     -1.79607      0.15428      9.82600         1.199462     -0.697192      0.411057
     -1.74916      1.38561      2.46678        -0.037942      0.010692     -0.033435
     -1.70967      1.12952      7.37283         0.078952      0.103658      0.063316
     -1.03999      1.90162      4.93680        -0.201341      0.070292      0.115065
     -0.85112      3.56971      6.97328        -0.268887     -0.120658      0.370952
     -0.83506     -1.35652      7.85285        -0.330588      0.292663     -0.018490
     -0.61020     -1.07006     11.90730        -0.021870      0.016282      0.085928
     -3.58018      1.17288      9.17691         0.462232      7.803114      1.222123
      0.69625     -3.47497      7.74305         0.013066     -0.021556     -0.228941
      0.75016      5.64972      6.69801         0.048363      0.003846      0.037565
      0.78321      1.23474      3.10182        -0.419001      0.350222     -0.385163
      0.87286     -1.81622      9.84740        -0.096384     -0.032032     -0.033497
      0.87921      1.55685      6.75592        -0.347891      0.281836      0.225343
      1.46883     -4.91815      9.84039         0.110966      0.092129     -0.117138
      1.81578     -1.11327      7.49732        -0.199244     -0.239033      0.601206
      1.86417     -0.43121      4.90400        -0.014359     -0.115245     -0.908295
      1.88458     -5.80665      7.37163         0.169703      0.149899     -0.027943
      2.01866     -1.26277     12.17390        -0.155005      0.046824     -0.071798
      2.13396     -0.92664      2.36373         0.160159     -0.080919     -0.884712
      3.39190      1.19636      3.44257         0.673022      0.451503     -0.361859
      3.69668      0.91510      6.66566         0.275437      0.246974      0.122818
      4.52391      3.41849      6.99921         0.008951      0.077347      0.028809
     -4.68679     -1.74685      8.19835         0.387483      0.304072      0.028663
     -1.93172     -0.21899      8.24223        -0.413193     -0.156038      0.133948
     -1.92472     -0.27409     11.38828         0.067535     -0.213582     -0.265035
     -0.74455      5.08303      6.43126         0.049906      0.520438     -0.622902
     -0.63884      2.01252      6.51893         0.576967     -0.340956     -0.388469
     -0.59933      2.04470      3.38672         0.394488     -0.098878     -0.053770
      0.65548     -1.91973      8.24279         0.500222      0.286953     -0.085441
      0.70662     -1.90958     11.45012         0.093828      0.005313      0.078041
      0.88540     -4.96879      8.33274        -0.464578     -0.479278      0.318842
      2.05982      0.32184      3.37030        -0.416932     -1.008814      2.727302
      4.92677      1.90799      6.49569        -0.236869     -0.251732      0.069940
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75250150 eV

  ML energy  without entropy=     -316.75250150  ML energy(sigma->0) =     -316.75250150

      MLFF:  cpu time      0.0196: real time      0.0256
     LOOP+:  cpu time      0.0196: real time      0.0256
 Finite differences progress:
  Degree of freedom: 105/126
  Displacement:        1/  2
  Total:             209/252
  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

 
 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
 


--------------------------------------- Ionic step      211  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.60023   -22.95340   -12.58914    -5.33992    -1.73011     0.32807
  in kB     -23.09986   -45.70777   -25.06911   -10.63353    -3.44522     0.65329
  external pressure =      -31.29 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.29 kB
  Total+kin.   -23.100     -45.708     -25.069     -10.634      -3.445       0.653
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.150963     -0.868372     -1.520227
     -3.22917      2.43406      9.31778        -1.878107     -5.814719     -0.824504
      1.30435     -2.44263      4.67861        -0.172371     -0.165261     -0.039036
      0.37187     -2.35379      5.20558        -0.243392      0.392196      0.449260
      1.29827     -2.43113      3.60230         0.159753      0.209501     -0.291114
      2.15768     -2.84909      5.19020         0.392586      0.129547      0.357392
     -5.12978     -1.65336      9.76418        -0.037634     -0.010209     -0.205978
     -4.28329     -3.29170      7.86731        -0.081132     -0.014439      0.002286
     -3.41999     -0.78117      7.91444         0.223571     -1.042123     -0.531260
     -1.79607      0.15428      9.82600         1.200954     -0.695093      0.400335
     -1.74916      1.38561      2.46678        -0.037605      0.016897     -0.031465
     -1.70967      1.12952      7.37283         0.071282      0.088406      0.067244
     -1.03999      1.90162      4.93680        -0.205649      0.071218      0.098613
     -0.85112      3.56971      6.97328        -0.258474      0.028714      0.255695
     -0.83506     -1.35652      7.85285        -0.336652      0.292364     -0.017438
     -0.61020     -1.07006     11.90730        -0.010643      0.015491      0.087795
     -3.58018      1.17288      9.17691         0.459073      7.794422      1.222410
      0.69625     -3.47497      7.74305         0.014527     -0.017531     -0.228869
      0.75016      5.64972      6.69801        -0.015070     -0.021756     -0.037398
      0.78321      1.23474      3.10182        -0.439407      0.374124     -0.378909
      0.87286     -1.81622      9.84740        -0.094391     -0.031848     -0.029682
      0.87921      1.55685      6.75592        -0.339596      0.272226      0.225064
      1.46883     -4.91815      9.84039         0.113762      0.094392     -0.114043
      1.81578     -1.11327      7.49732        -0.199901     -0.239990      0.604575
      1.86417     -0.43121      4.90400        -0.019213     -0.113647     -0.885445
      1.88458     -5.80665      7.37163         0.173992      0.153124     -0.027938
      2.01866     -1.26277     12.17390        -0.136229      0.044331     -0.040256
      2.13396     -0.92664      2.36373         0.296778     -0.188936     -1.044228
      3.39190      1.19636      3.44257         0.687759      0.472918     -0.352847
      3.69668      0.91510      6.66566         0.277650      0.248469      0.125982
      4.52391      3.41849      6.99921         0.013691      0.081091      0.031654
     -4.68679     -1.74685      8.19835         0.408962      0.305761     -0.119080
     -1.93172     -0.21899      8.24223        -0.387258     -0.139518      0.133439
     -1.92472     -0.27409     11.38828         0.054427     -0.221886     -0.259661
     -0.74455      5.08303      6.41126         0.051343      0.486733      0.316372
     -0.63884      2.01252      6.51893         0.576541     -0.311931     -0.372248
     -0.59933      2.04470      3.38672         0.406507     -0.137237     -0.054665
      0.65548     -1.91973      8.24279         0.501901      0.286357     -0.086928
      0.70662     -1.90958     11.45012         0.069504      0.001411      0.063243
      0.88540     -4.96879      8.33274        -0.477430     -0.490600      0.317380
      2.05982      0.32184      3.37030        -0.393176     -1.078996      2.668834
      4.92677      1.90799      6.49569        -0.240270     -0.255598      0.065644
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75568043 eV

  ML energy  without entropy=     -316.75568043  ML energy(sigma->0) =     -316.75568043

      MLFF:  cpu time      0.0211: real time      0.0221
     LOOP+:  cpu time      0.0211: real time      0.0221
 Finite differences progress:
  Degree of freedom: 105/126
  Displacement:        2/  2
  Total:             210/252
  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

 
 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
 


--------------------------------------- Ionic step      212  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.15996   -22.83157   -13.09677    -5.59780    -1.64379     0.27206
  in kB     -22.22315   -45.46516   -26.07998   -11.14707    -3.27332     0.54176
  external pressure =      -31.26 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.26 kB
  Total+kin.   -22.223     -45.465     -26.080     -11.147      -3.273       0.542
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.110950     -0.901478     -1.520704
     -3.22917      2.43406      9.31778        -1.875695     -5.820335     -0.829330
      1.30435     -2.44263      4.67861        -0.172933     -0.172746     -0.041505
      0.37187     -2.35379      5.20558        -0.244127      0.392534      0.449626
      1.29827     -2.43113      3.60230         0.155092      0.205392     -0.285292
      2.15768     -2.84909      5.19020         0.391798      0.129564      0.357659
     -5.12978     -1.65336      9.76418         0.021365     -0.030859      0.038030
     -4.28329     -3.29170      7.86731        -0.075193     -0.029977     -0.012950
     -3.41999     -0.78117      7.91444         0.230197     -1.040220     -0.540010
     -1.79607      0.15428      9.82600         1.200237     -0.700196      0.419810
     -1.74916      1.38561      2.46678        -0.040331      0.013305     -0.035721
     -1.70967      1.12952      7.37283         0.200250      0.167119     -0.006725
     -1.03999      1.90162      4.93680        -0.159801      0.072904      0.157483
     -0.85112      3.56971      6.97328        -0.230219     -0.074204      0.305708
     -0.83506     -1.35652      7.85285        -0.324631      0.281945     -0.017149
     -0.61020     -1.07006     11.90730        -0.016539      0.014741      0.087761
     -3.58018      1.17288      9.17691         0.456044      7.801683      1.227265
      0.69625     -3.47497      7.74305         0.014476     -0.018858     -0.229060
      0.75016      5.64972      6.69801         0.020425     -0.006866      0.001377
      0.78321      1.23474      3.10182        -0.423322      0.360417     -0.383585
      0.87286     -1.81622      9.84740        -0.094494     -0.031478     -0.032539
      0.87921      1.55685      6.75592        -0.073325      0.203831      0.262889
      1.46883     -4.91815      9.84039         0.110523      0.092736     -0.115046
      1.81578     -1.11327      7.49732        -0.200825     -0.224664      0.598276
      1.86417     -0.43121      4.90400        -0.019859     -0.103045     -0.884685
      1.88458     -5.80665      7.37163         0.171590      0.151592     -0.026903
      2.01866     -1.26277     12.17390        -0.147241      0.045275     -0.056900
      2.13396     -0.92664      2.36373         0.229762     -0.134108     -0.962969
      3.39190      1.19636      3.44257         0.679620      0.462344     -0.356025
      3.69668      0.91510      6.66566         0.263769      0.248006      0.125415
      4.52391      3.41849      6.99921         0.009004      0.077727      0.029435
     -4.68679     -1.74685      8.19835         0.402304      0.307371     -0.044288
     -1.93172     -0.21899      8.24223        -0.395342     -0.116804      0.112702
     -1.92472     -0.27409     11.38828         0.060557     -0.215734     -0.267833
     -0.74455      5.08303      6.42126         0.043169      0.499215     -0.161557
     -0.62884      2.01252      6.51893         0.077110     -0.292746     -0.380915
     -0.59933      2.04470      3.38672         0.394006     -0.117342     -0.046864
      0.65548     -1.91973      8.24279         0.493538      0.282263     -0.082549
      0.70662     -1.90958     11.45012         0.082875      0.003769      0.071494
      0.88540     -4.96879      8.33274        -0.469841     -0.485047      0.317107
      2.05982      0.32184      3.37030        -0.404126     -1.046481      2.690193
      4.92677      1.90799      6.49569        -0.228920     -0.250541      0.068873
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75972182 eV

  ML energy  without entropy=     -316.75972182  ML energy(sigma->0) =     -316.75972182

      MLFF:  cpu time      0.0194: real time      0.0306
     LOOP+:  cpu time      0.0194: real time      0.0306
 Finite differences progress:
  Degree of freedom: 106/126
  Displacement:        1/  2
  Total:             211/252
  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

 
 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
 


--------------------------------------- Ionic step      213  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.81043   -22.66478   -12.82306    -5.15938    -1.69804     0.03562
  in kB     -23.51846   -45.13303   -25.53493   -10.27402    -3.38136     0.07092
  external pressure =      -31.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.40 kB
  Total+kin.   -23.518     -45.133     -25.535     -10.274      -3.381       0.071
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.189260     -0.835753     -1.512715
     -3.22917      2.43406      9.31778        -1.882744     -5.814281     -0.820299
      1.30435     -2.44263      4.67861        -0.169502     -0.162064     -0.037835
      0.37187     -2.35379      5.20558        -0.245288      0.392740      0.449863
      1.29827     -2.43113      3.60230         0.154495      0.206518     -0.284875
      2.15768     -2.84909      5.19020         0.393008      0.128801      0.358564
     -5.12978     -1.65336      9.76418         0.022002     -0.033360      0.040521
     -4.28329     -3.29170      7.86731        -0.078100     -0.034139     -0.006498
     -3.41999     -0.78117      7.91444         0.247131     -1.024543     -0.544242
     -1.79607      0.15428      9.82600         1.200243     -0.692050      0.391570
     -1.74916      1.38561      2.46678        -0.035308      0.014227     -0.029256
     -1.70967      1.12952      7.37283        -0.052679      0.021115      0.140929
     -1.03999      1.90162      4.93680        -0.246225      0.068426      0.056971
     -0.85112      3.56971      6.97328        -0.296321     -0.018353      0.321506
     -0.83506     -1.35652      7.85285        -0.342568      0.303160     -0.018779
     -0.61020     -1.07006     11.90730        -0.016077      0.017031      0.085937
     -3.58018      1.17288      9.17691         0.465375      7.795951      1.217187
      0.69625     -3.47497      7.74305         0.013125     -0.020203     -0.228755
      0.75016      5.64972      6.69801         0.013892     -0.010677     -0.000491
      0.78321      1.23474      3.10182        -0.434992      0.363858     -0.380470
      0.87286     -1.81622      9.84740        -0.096300     -0.032373     -0.030695
      0.87921      1.55685      6.75592        -0.597649      0.344218      0.190438
      1.46883     -4.91815      9.84039         0.114164      0.093775     -0.116120
      1.81578     -1.11327      7.49732        -0.198350     -0.254145      0.607432
      1.86417     -0.43121      4.90400        -0.013768     -0.125669     -0.908804
      1.88458     -5.80665      7.37163         0.172126      0.151393     -0.028995
      2.01866     -1.26277     12.17390        -0.144073      0.045895     -0.055258
      2.13396     -0.92664      2.36373         0.229797     -0.137818     -0.966621
      3.39190      1.19636      3.44257         0.681161      0.462135     -0.358629
      3.69668      0.91510      6.66566         0.289130      0.247422      0.123396
      4.52391      3.41849      6.99921         0.013537      0.080641      0.031000
     -4.68679     -1.74685      8.19835         0.394172      0.302383     -0.045181
     -1.93172     -0.21899      8.24223        -0.405399     -0.179179      0.154942
     -1.92472     -0.27409     11.38828         0.061440     -0.219690     -0.256863
     -0.74455      5.08303      6.42126         0.049347      0.510787     -0.161983
     -0.64884      2.01252      6.51893         1.060460     -0.348361     -0.386934
     -0.59933      2.04470      3.38672         0.406920     -0.118601     -0.061714
      0.65548     -1.91973      8.24279         0.508552      0.290967     -0.089793
      0.70662     -1.90958     11.45012         0.080598      0.002964      0.069863
      0.88540     -4.96879      8.33274        -0.472183     -0.484823      0.319120
      2.05982      0.32184      3.37030        -0.405839     -1.041581      2.705833
      4.92677      1.90799      6.49569        -0.248052     -0.256741      0.066735
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.74823984 eV

  ML energy  without entropy=     -316.74823984  ML energy(sigma->0) =     -316.74823984

      MLFF:  cpu time      0.0198: real time      0.0252
     LOOP+:  cpu time      0.0198: real time      0.0252
 Finite differences progress:
  Degree of freedom: 106/126
  Displacement:        2/  2
  Total:             212/252
  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

 
 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
 


--------------------------------------- Ionic step      214  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.72963   -22.47851   -13.02640    -5.44790    -1.50112     0.17723
  in kB     -23.35754   -44.76209   -25.93985   -10.84855    -2.98922     0.35293
  external pressure =      -31.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.35 kB
  Total+kin.   -23.358     -44.762     -25.940     -10.849      -2.989       0.353
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.168676     -0.856329     -1.514245
     -3.22917      2.43406      9.31778        -1.877978     -5.821510     -0.826460
      1.30435     -2.44263      4.67861        -0.171354     -0.165487     -0.037861
      0.37187     -2.35379      5.20558        -0.245434      0.392502      0.449931
      1.29827     -2.43113      3.60230         0.152702      0.206593     -0.283406
      2.15768     -2.84909      5.19020         0.392627      0.128745      0.359077
     -5.12978     -1.65336      9.76418         0.022641     -0.043957      0.060367
     -4.28329     -3.29170      7.86731        -0.076644     -0.029124     -0.009545
     -3.41999     -0.78117      7.91444         0.228117     -1.040684     -0.537527
     -1.79607      0.15428      9.82600         1.196799     -0.700517      0.420464
     -1.74916      1.38561      2.46678        -0.037499      0.014097     -0.032450
     -1.70967      1.12952      7.37283         0.149588      0.187294      0.004936
     -1.03999      1.90162      4.93680        -0.200750      0.103288      0.123488
     -0.85112      3.56971      6.97328        -0.288547      0.168320      0.369768
     -0.83506     -1.35652      7.85285        -0.329574      0.283249     -0.014704
     -0.61020     -1.07006     11.90730        -0.018529      0.014998      0.088067
     -3.58018      1.17288      9.17691         0.455835      7.798700      1.227691
      0.69625     -3.47497      7.74305         0.014408     -0.022319     -0.228721
      0.75016      5.64972      6.69801         0.000367     -0.027467      0.002184
      0.78321      1.23474      3.10182        -0.428118      0.360761     -0.383694
      0.87286     -1.81622      9.84740        -0.094442     -0.033381     -0.028708
      0.87921      1.55685      6.75592        -0.416166      0.334500      0.213145
      1.46883     -4.91815      9.84039         0.112809      0.093343     -0.115939
      1.81578     -1.11327      7.49732        -0.197903     -0.242960      0.603546
      1.86417     -0.43121      4.90400        -0.014541     -0.118772     -0.904104
      1.88458     -5.80665      7.37163         0.170339      0.149267     -0.027656
      2.01866     -1.26277     12.17390        -0.145899      0.044666     -0.053867
      2.13396     -0.92664      2.36373         0.237800     -0.154053     -0.972514
      3.39190      1.19636      3.44257         0.680494      0.459565     -0.359210
      3.69668      0.91510      6.66566         0.281072      0.247607      0.123558
      4.52391      3.41849      6.99921         0.011469      0.079968      0.030888
     -4.68679     -1.74685      8.19835         0.405870      0.309258     -0.059523
     -1.93172     -0.21899      8.24223        -0.383721     -0.115833      0.108264
     -1.92472     -0.27409     11.38828         0.072014     -0.209268     -0.270156
     -0.74455      5.08303      6.42126         0.047582      0.584400     -0.176311
     -0.63884      2.02252      6.51893         0.606840     -0.784731     -0.370539
     -0.59933      2.04470      3.38672         0.400364     -0.120286     -0.052395
      0.65548     -1.91973      8.24279         0.495892      0.294216     -0.090415
      0.70662     -1.90958     11.45012         0.081796      0.003829      0.068415
      0.88540     -4.96879      8.33274        -0.471013     -0.483292      0.318413
      2.05982      0.32184      3.37030        -0.409745     -1.033268      2.709270
      4.92677      1.90799      6.49569        -0.240891     -0.255928      0.068478
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75089496 eV

  ML energy  without entropy=     -316.75089496  ML energy(sigma->0) =     -316.75089496

      MLFF:  cpu time      0.0205: real time      0.0228
     LOOP+:  cpu time      0.0205: real time      0.0228
 Finite differences progress:
  Degree of freedom: 107/126
  Displacement:        1/  2
  Total:             213/252
  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

 
 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
 


--------------------------------------- Ionic step      215  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.25514   -23.00770   -12.89450    -5.30521    -1.83019     0.12577
  in kB     -22.41269   -45.81589   -25.67719   -10.56442    -3.64450     0.25045
  external pressure =      -31.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.30 kB
  Total+kin.   -22.413     -45.816     -25.677     -10.564      -3.645       0.250
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.132049     -0.880357     -1.519151
     -3.22917      2.43406      9.31778        -1.880413     -5.813173     -0.823244
      1.30435     -2.44263      4.67861        -0.171061     -0.169290     -0.041462
      0.37187     -2.35379      5.20558        -0.243985      0.392759      0.449552
      1.29827     -2.43113      3.60230         0.156875      0.205311     -0.286748
      2.15768     -2.84909      5.19020         0.392185      0.129615      0.357141
     -5.12978     -1.65336      9.76418         0.020742     -0.020401      0.018534
     -4.28329     -3.29170      7.86731        -0.076665     -0.034955     -0.009901
     -3.41999     -0.78117      7.91444         0.249162     -1.024113     -0.546673
     -1.79607      0.15428      9.82600         1.203642     -0.691767      0.390962
     -1.74916      1.38561      2.46678        -0.038115      0.013441     -0.032528
     -1.70967      1.12952      7.37283        -0.002416      0.003538      0.128241
     -1.03999      1.90162      4.93680        -0.205915      0.038469      0.091737
     -0.85112      3.56971      6.97328        -0.240905     -0.245394      0.262235
     -0.83506     -1.35652      7.85285        -0.337658      0.301794     -0.021226
     -0.61020     -1.07006     11.90730        -0.014115      0.016789      0.085625
     -3.58018      1.17288      9.17691         0.465553      7.798937      1.216799
      0.69625     -3.47497      7.74305         0.013185     -0.016739     -0.229097
      0.75016      5.64972      6.69801         0.033684      0.009721     -0.001283
      0.78321      1.23474      3.10182        -0.430179      0.363478     -0.380436
      0.87286     -1.81622      9.84740        -0.096359     -0.030497     -0.034518
      0.87921      1.55685      6.75592        -0.271019      0.220438      0.237446
      1.46883     -4.91815      9.84039         0.111913      0.093178     -0.115256
      1.81578     -1.11327      7.49732        -0.201261     -0.236082      0.602249
      1.86417     -0.43121      4.90400        -0.019043     -0.110127     -0.889640
      1.88458     -5.80665      7.37163         0.173356      0.153679     -0.028263
      2.01866     -1.26277     12.17390        -0.145395      0.046497     -0.058252
      2.13396     -0.92664      2.36373         0.221869     -0.118115     -0.957199
      3.39190      1.19636      3.44257         0.680293      0.464880     -0.355492
      3.69668      0.91510      6.66566         0.272043      0.247828      0.125234
      4.52391      3.41849      6.99921         0.011116      0.078448      0.029545
     -4.68679     -1.74685      8.19835         0.390642      0.300486     -0.030104
     -1.93172     -0.21899      8.24223        -0.417066     -0.179956      0.159364
     -1.92472     -0.27409     11.38828         0.050104     -0.226100     -0.254557
     -0.74455      5.08303      6.42126         0.044950      0.426538     -0.147288
     -0.63884      2.00252      6.51893         0.551265      0.117572     -0.399167
     -0.59933      2.04470      3.38672         0.400594     -0.115676     -0.056090
      0.65548     -1.91973      8.24279         0.506278      0.279065     -0.081941
      0.70662     -1.90958     11.45012         0.081664      0.002886      0.072936
      0.88540     -4.96879      8.33274        -0.471019     -0.486570      0.317836
      2.05982      0.32184      3.37030        -0.400275     -1.054634      2.686933
      4.92677      1.90799      6.49569        -0.236204     -0.251401      0.067147
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75747184 eV

  ML energy  without entropy=     -316.75747184  ML energy(sigma->0) =     -316.75747184

      MLFF:  cpu time      0.0214: real time      0.0218
     LOOP+:  cpu time      0.0214: real time      0.0218
 Finite differences progress:
  Degree of freedom: 107/126
  Displacement:        2/  2
  Total:             214/252
  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

 
 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
 


--------------------------------------- Ionic step      216  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.36715   -22.58429   -13.26942    -5.33480    -1.73254     0.00254
  in kB     -22.63574   -44.97275   -26.42378   -10.62334    -3.45006     0.00505
  external pressure =      -31.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.34 kB
  Total+kin.   -22.636     -44.973     -26.424     -10.623      -3.450       0.005
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.145827     -0.871506     -1.519425
     -3.22917      2.43406      9.31778        -1.883744     -5.814969     -0.821060
      1.30435     -2.44263      4.67861        -0.170741     -0.164531     -0.039629
      0.37187     -2.35379      5.20558        -0.245254      0.393303      0.450119
      1.29827     -2.43113      3.60230         0.154148      0.206989     -0.285328
      2.15768     -2.84909      5.19020         0.392478      0.129614      0.359208
     -5.12978     -1.65336      9.76418         0.023568     -0.031128      0.046249
     -4.28329     -3.29170      7.86731        -0.073082     -0.014882     -0.022430
     -3.41999     -0.78117      7.91444         0.248773     -1.022471     -0.543642
     -1.79607      0.15428      9.82600         1.201497     -0.692959      0.396310
     -1.74916      1.38561      2.46678        -0.047264      0.011421     -0.050223
     -1.70967      1.12952      7.37283         0.000759      0.036346      0.152630
     -1.03999      1.90162      4.93680        -0.156212      0.084767      0.308545
     -0.85112      3.56971      6.97328        -0.270327      0.009267      0.359465
     -0.83506     -1.35652      7.85285        -0.338472      0.302788     -0.019125
     -0.61020     -1.07006     11.90730        -0.017549      0.016460      0.085577
     -3.58018      1.17288      9.17691         0.463246      7.796527      1.218889
      0.69625     -3.47497      7.74305         0.013491     -0.018179     -0.228991
      0.75016      5.64972      6.69801         0.014322     -0.012569      0.000182
      0.78321      1.23474      3.10182        -0.412917      0.353575     -0.393963
      0.87286     -1.81622      9.84740        -0.096353     -0.030821     -0.033058
      0.87921      1.55685      6.75592        -0.307688      0.265484      0.266871
      1.46883     -4.91815      9.84039         0.111551      0.093372     -0.118064
      1.81578     -1.11327      7.49732        -0.201023     -0.238213      0.603249
      1.86417     -0.43121      4.90400        -0.015191     -0.116249     -0.893957
      1.88458     -5.80665      7.37163         0.172291      0.150787     -0.029456
      2.01866     -1.26277     12.17390        -0.146468      0.048439     -0.057199
      2.13396     -0.92664      2.36373         0.233391     -0.142516     -0.966663
      3.39190      1.19636      3.44257         0.683334      0.461804     -0.357555
      3.69668      0.91510      6.66566         0.272540      0.247216      0.123729
      4.52391      3.41849      6.99921         0.008806      0.080836      0.028839
     -4.68679     -1.74685      8.19835         0.394773      0.287502     -0.043679
     -1.93172     -0.21899      8.24223        -0.413265     -0.178448      0.152140
     -1.92472     -0.27409     11.38828         0.061324     -0.218841     -0.255918
     -0.74455      5.08303      6.42126         0.045123      0.514106     -0.169857
     -0.63884      2.01252      6.52893         0.583911     -0.310419     -0.804498
     -0.59933      2.04470      3.38672         0.389568     -0.120884      0.020289
      0.65548     -1.91973      8.24279         0.505650      0.282238     -0.085342
      0.70662     -1.90958     11.45012         0.083435      0.001678      0.072604
      0.88540     -4.96879      8.33274        -0.472001     -0.485334      0.319168
      2.05982      0.32184      3.37030        -0.417478     -1.034740      2.698261
      4.92677      1.90799      6.49569        -0.227126     -0.254859      0.076739
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75050115 eV

  ML energy  without entropy=     -316.75050115  ML energy(sigma->0) =     -316.75050115

      MLFF:  cpu time      0.0213: real time      0.0223
     LOOP+:  cpu time      0.0213: real time      0.0223
 Finite differences progress:
  Degree of freedom: 108/126
  Displacement:        1/  2
  Total:             215/252
  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

 
 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
 


--------------------------------------- Ionic step      217  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.61907   -22.91420   -12.63613    -5.41420    -1.60350     0.30877
  in kB     -23.13739   -45.62970   -25.16269   -10.78145    -3.19310     0.61485
  external pressure =      -31.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.31 kB
  Total+kin.   -23.137     -45.630     -25.163     -10.781      -3.193       0.615
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.155067     -0.865170     -1.513980
     -3.22917      2.43406      9.31778        -1.874699     -5.819648     -0.828575
      1.30435     -2.44263      4.67861        -0.171670     -0.170240     -0.039682
      0.37187     -2.35379      5.20558        -0.244170      0.391949      0.449364
      1.29827     -2.43113      3.60230         0.155432      0.204925     -0.284853
      2.15768     -2.84909      5.19020         0.392322      0.128742      0.357025
     -5.12978     -1.65336      9.76418         0.019791     -0.033169      0.032303
     -4.28329     -3.29170      7.86731        -0.080270     -0.049496      0.003148
     -3.41999     -0.78117      7.91444         0.228484     -1.042374     -0.540575
     -1.79607      0.15428      9.82600         1.198970     -0.699305      0.415125
     -1.74916      1.38561      2.46678        -0.028218      0.016144     -0.014543
     -1.70967      1.12952      7.37283         0.146797      0.153438     -0.021209
     -1.03999      1.90162      4.93680        -0.254857      0.055537     -0.109729
     -0.85112      3.56971      6.97328        -0.257017     -0.100423      0.267191
     -0.83506     -1.35652      7.85285        -0.328746      0.282249     -0.016784
     -0.61020     -1.07006     11.90730        -0.015058      0.015339      0.088120
     -3.58018      1.17288      9.17691         0.458115      7.801104      1.225597
      0.69625     -3.47497      7.74305         0.014105     -0.020911     -0.228824
      0.75016      5.64972      6.69801         0.019985     -0.004936      0.000696
      0.78321      1.23474      3.10182        -0.445684      0.370833     -0.370005
      0.87286     -1.81622      9.84740        -0.094441     -0.033060     -0.030140
      0.87921      1.55685      6.75592        -0.381044      0.288936      0.182812
      1.46883     -4.91815      9.84039         0.113191      0.093149     -0.113087
      1.81578     -1.11327      7.49732        -0.198137     -0.240854      0.602548
      1.86417     -0.43121      4.90400        -0.018433     -0.112598     -0.899787
      1.88458     -5.80665      7.37163         0.171431      0.152192     -0.026446
      2.01866     -1.26277     12.17390        -0.144822      0.042684     -0.054934
      2.13396     -0.92664      2.36373         0.226139     -0.129382     -0.962939
      3.39190      1.19636      3.44257         0.677425      0.462677     -0.357144
      3.69668      0.91510      6.66566         0.280627      0.248234      0.125076
      4.52391      3.41849      6.99921         0.013838      0.077553      0.031627
     -4.68679     -1.74685      8.19835         0.401721      0.322456     -0.045799
     -1.93172     -0.21899      8.24223        -0.387476     -0.117439      0.115273
     -1.92472     -0.27409     11.38828         0.060683     -0.216604     -0.268781
     -0.74455      5.08303      6.42126         0.047409      0.495897     -0.153635
     -0.63884      2.01252      6.50893         0.577936     -0.339100      0.060009
     -0.59933      2.04470      3.38672         0.411401     -0.115066     -0.129892
      0.65548     -1.91973      8.24279         0.496497      0.291072     -0.087043
      0.70662     -1.90958     11.45012         0.080008      0.005053      0.068732
      0.88540     -4.96879      8.33274        -0.470040     -0.484530      0.317080
      2.05982      0.32184      3.37030        -0.392342     -1.053398      2.697887
      4.92677      1.90799      6.49569        -0.250116     -0.252460      0.058773
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75805472 eV

  ML energy  without entropy=     -316.75805472  ML energy(sigma->0) =     -316.75805472

      MLFF:  cpu time      0.0211: real time      0.0215
     LOOP+:  cpu time      0.0211: real time      0.0215
 Finite differences progress:
  Degree of freedom: 108/126
  Displacement:        2/  2
  Total:             216/252
  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

 
 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
 


--------------------------------------- Ionic step      218  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.40118   -22.63647   -13.17449    -5.61678    -1.70488    -0.03302
  in kB     -22.70350   -45.07666   -26.23474   -11.18485    -3.39498    -0.06575
  external pressure =      -31.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.34 kB
  Total+kin.   -22.704     -45.077     -26.235     -11.185      -3.395      -0.066
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.142565     -0.866344     -1.510529
     -3.22917      2.43406      9.31778        -1.878926     -5.817264     -0.825496
      1.30435     -2.44263      4.67861        -0.172960     -0.173148     -0.038165
      0.37187     -2.35379      5.20558        -0.244376      0.392865      0.449556
      1.29827     -2.43113      3.60230         0.154672      0.205186     -0.284609
      2.15768     -2.84909      5.19020         0.392309      0.129806      0.357999
     -5.12978     -1.65336      9.76418         0.023271     -0.031787      0.038891
     -4.28329     -3.29170      7.86731        -0.040045      0.004248     -0.018515
     -3.41999     -0.78117      7.91444         0.237797     -1.033839     -0.541825
     -1.79607      0.15428      9.82600         1.199873     -0.696444      0.405899
     -1.74916      1.38561      2.46678         0.110097      0.083868      0.062869
     -1.70967      1.12952      7.37283         0.074158      0.094195      0.069018
     -1.03999      1.90162      4.93680        -0.155370      0.075825      0.048472
     -0.85112      3.56971      6.97328        -0.263576     -0.039850      0.317882
     -0.83506     -1.35652      7.85285        -0.334162      0.291154     -0.018143
     -0.61020     -1.07006     11.90730        -0.017888      0.018022      0.086747
     -3.58018      1.17288      9.17691         0.460169      7.798735      1.222994
      0.69625     -3.47497      7.74305         0.011165     -0.020469     -0.230677
      0.75016      5.64972      6.69801         0.015258     -0.007598      0.001055
      0.78321      1.23474      3.10182        -0.249975      0.272750     -0.416004
      0.87286     -1.81622      9.84740        -0.095717     -0.029965     -0.034139
      0.87921      1.55685      6.75592        -0.338308      0.275771      0.225911
      1.46883     -4.91815      9.84039         0.106580      0.095097     -0.135169
      1.81578     -1.11327      7.49732        -0.201007     -0.239956      0.601711
      1.86417     -0.43121      4.90400        -0.022725     -0.101131     -0.913362
      1.88458     -5.80665      7.37163         0.169637      0.150993     -0.029158
      2.01866     -1.26277     12.17390        -0.140844      0.043744     -0.054124
      2.13396     -0.92664      2.36373         0.220632     -0.119796     -0.958615
      3.39190      1.19636      3.44257         0.660693      0.460194     -0.361407
      3.69668      0.91510      6.66566         0.261400      0.242758      0.119095
      4.52391      3.41849      6.99921         0.002873      0.094595      0.025973
     -4.68679     -1.74685      8.19835         0.394191      0.309664     -0.043270
     -1.93172     -0.21899      8.24223        -0.399259     -0.144803      0.132281
     -1.92472     -0.27409     11.38828         0.062529     -0.217966     -0.262128
     -0.74455      5.08303      6.42126         0.051154      0.495357     -0.167825
     -0.63884      2.01252      6.51893         0.570276     -0.326589     -0.391356
     -0.58933      2.04470      3.38672        -0.067381     -0.122623     -0.066250
      0.65548     -1.91973      8.24279         0.502189      0.286871     -0.084425
      0.70662     -1.90958     11.45012         0.081431     -0.009349      0.073172
      0.88540     -4.96879      8.33274        -0.458097     -0.480566      0.329192
      2.05982      0.32184      3.37030        -0.349568     -1.082289      2.710405
      4.92677      1.90799      6.49569        -0.189605     -0.259925      0.106065
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75810871 eV

  ML energy  without entropy=     -316.75810871  ML energy(sigma->0) =     -316.75810871

      MLFF:  cpu time      0.0196: real time      0.0238
     LOOP+:  cpu time      0.0196: real time      0.0238
 Finite differences progress:
  Degree of freedom: 109/126
  Displacement:        1/  2
  Total:             217/252
  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

 
 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
 


--------------------------------------- Ionic step      219  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.57773   -22.85754   -12.74246    -5.14173    -1.62476     0.34379
  in kB     -23.05506   -45.51687   -25.37442   -10.23886    -3.23543     0.68459
  external pressure =      -31.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.32 kB
  Total+kin.   -23.055     -45.517     -25.374     -10.239      -3.235       0.685
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.158380     -0.870360     -1.522817
     -3.22917      2.43406      9.31778        -1.879463     -5.817406     -0.824193
      1.30435     -2.44263      4.67861        -0.169470     -0.161659     -0.041128
      0.37187     -2.35379      5.20558        -0.245042      0.392401      0.449918
      1.29827     -2.43113      3.60230         0.154916      0.206736     -0.285569
      2.15768     -2.84909      5.19020         0.392489      0.128570      0.358231
     -5.12978     -1.65336      9.76418         0.020063     -0.032436      0.039839
     -4.28329     -3.29170      7.86731        -0.113802     -0.069515     -0.000669
     -3.41999     -0.78117      7.91444         0.239516     -1.030890     -0.542385
     -1.79607      0.15428      9.82600         1.200581     -0.695830      0.405566
     -1.74916      1.38561      2.46678        -0.190696     -0.060393     -0.133486
     -1.70967      1.12952      7.37283         0.076099      0.097892      0.061594
     -1.03999      1.90162      4.93680        -0.250840      0.065535      0.165112
     -0.85112      3.56971      6.97328        -0.263743     -0.051153      0.309679
     -0.83506     -1.35652      7.85285        -0.333031      0.293865     -0.017782
     -0.61020     -1.07006     11.90730        -0.014718      0.013756      0.086953
     -3.58018      1.17288      9.17691         0.461179      7.798892      1.221518
      0.69625     -3.47497      7.74305         0.016415     -0.018647     -0.227126
      0.75016      5.64972      6.69801         0.018972     -0.009955     -0.000149
      0.78321      1.23474      3.10182        -0.599004      0.444788     -0.350379
      0.87286     -1.81622      9.84740        -0.095076     -0.033931     -0.029056
      0.87921      1.55685      6.75592        -0.349133      0.278290      0.224505
      1.46883     -4.91815      9.84039         0.118114      0.091408     -0.095957
      1.81578     -1.11327      7.49732        -0.198126     -0.239058      0.604063
      1.86417     -0.43121      4.90400        -0.010901     -0.127590     -0.880435
      1.88458     -5.80665      7.37163         0.174045      0.151990     -0.026719
      2.01866     -1.26277     12.17390        -0.150528      0.047432     -0.058051
      2.13396     -0.92664      2.36373         0.238895     -0.152104     -0.970992
      3.39190      1.19636      3.44257         0.699944      0.464287     -0.353281
      3.69668      0.91510      6.66566         0.291706      0.252706      0.129706
      4.52391      3.41849      6.99921         0.019742      0.063694      0.034453
     -4.68679     -1.74685      8.19835         0.402346      0.299989     -0.046253
     -1.93172     -0.21899      8.24223        -0.401366     -0.150813      0.135061
     -1.92472     -0.27409     11.38828         0.059521     -0.217451     -0.262597
     -0.74455      5.08303      6.42126         0.041418      0.514568     -0.155806
     -0.63884      2.01252      6.51893         0.583190     -0.326358     -0.369523
     -0.60933      2.04470      3.38672         0.863515     -0.100875     -0.034005
      0.65548     -1.91973      8.24279         0.499937      0.286456     -0.087952
      0.70662     -1.90958     11.45012         0.082062      0.016143      0.068190
      0.88540     -4.96879      8.33274        -0.483875     -0.489266      0.307025
      2.05982      0.32184      3.37030        -0.459771     -1.006311      2.685733
      4.92677      1.90799      6.49569        -0.287698     -0.247395      0.029166
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75011498 eV

  ML energy  without entropy=     -316.75011498  ML energy(sigma->0) =     -316.75011498

      MLFF:  cpu time      0.0202: real time      0.0226
     LOOP+:  cpu time      0.0202: real time      0.0226
 Finite differences progress:
  Degree of freedom: 109/126
  Displacement:        2/  2
  Total:             218/252
  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

 
 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
 


--------------------------------------- Ionic step      220  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.72149   -22.43302   -13.01575    -5.25768    -1.79704     0.11988
  in kB     -23.34134   -44.67152   -25.91863   -10.46978    -3.57850     0.23872
  external pressure =      -31.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.31 kB
  Total+kin.   -23.341     -44.672     -25.919     -10.470      -3.579       0.239
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.149863     -0.867649     -1.520218
     -3.22917      2.43406      9.31778        -1.879060     -5.816692     -0.824713
      1.30435     -2.44263      4.67861        -0.170203     -0.163164     -0.040690
      0.37187     -2.35379      5.20558        -0.245246      0.392669      0.449893
      1.29827     -2.43113      3.60230         0.154590      0.206229     -0.285529
      2.15768     -2.84909      5.19020         0.392658      0.128726      0.358235
     -5.12978     -1.65336      9.76418         0.026322     -0.044487      0.019298
     -4.28329     -3.29170      7.86731        -0.037291      0.190370     -0.064800
     -3.41999     -0.78117      7.91444         0.229239     -1.049063     -0.542045
     -1.79607      0.15428      9.82600         1.198255     -0.697756      0.404517
     -1.74916      1.38561      2.46678         0.031258      0.085412      0.023509
     -1.70967      1.12952      7.37283         0.073846      0.094403      0.065827
     -1.03999      1.90162      4.93680        -0.198091      0.103162      0.085585
     -0.85112      3.56971      6.97328        -0.262812     -0.042388      0.313832
     -0.83506     -1.35652      7.85285        -0.336182      0.292033     -0.017348
     -0.61020     -1.07006     11.90730        -0.013715      0.015037      0.087173
     -3.58018      1.17288      9.17691         0.460800      7.797075      1.221980
      0.69625     -3.47497      7.74305         0.013860     -0.018360     -0.229233
      0.75016      5.64972      6.69801         0.016468     -0.010334     -0.002510
      0.78321      1.23474      3.10182        -0.513680      0.440696     -0.362477
      0.87286     -1.81622      9.84740        -0.094318     -0.031797     -0.028868
      0.87921      1.55685      6.75592        -0.344135      0.278275      0.227420
      1.46883     -4.91815      9.84039         0.111522      0.096276     -0.123310
      1.81578     -1.11327      7.49732        -0.200237     -0.240682      0.604336
      1.86417     -0.43121      4.90400        -0.013601     -0.122313     -0.888963
      1.88458     -5.80665      7.37163         0.172973      0.151312     -0.029066
      2.01866     -1.26277     12.17390        -0.131586      0.033886     -0.049085
      2.13396     -0.92664      2.36373         0.236115     -0.144280     -0.970227
      3.39190      1.19636      3.44257         0.692959      0.463578     -0.356174
      3.69668      0.91510      6.66566         0.270646      0.246762      0.123831
      4.52391      3.41849      6.99921         0.010691      0.089162      0.032363
     -4.68679     -1.74685      8.19835         0.386922      0.382662     -0.038046
     -1.93172     -0.21899      8.24223        -0.389221     -0.140580      0.134032
     -1.92472     -0.27409     11.38828         0.060736     -0.216331     -0.261443
     -0.74455      5.08303      6.42126         0.043514      0.510458     -0.142532
     -0.63884      2.01252      6.51893         0.577374     -0.328791     -0.383355
     -0.59933      2.05470      3.38672         0.386802     -0.576152     -0.055367
      0.65548     -1.91973      8.24279         0.501529      0.287099     -0.087832
      0.70662     -1.90958     11.45012         0.069475      0.001273      0.062932
      0.88540     -4.96879      8.33274        -0.476052     -0.488569      0.320606
      2.05982      0.32184      3.37030        -0.438736     -1.021861      2.691839
      4.92677      1.90799      6.49569        -0.224527     -0.265308      0.076622
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75298131 eV

  ML energy  without entropy=     -316.75298131  ML energy(sigma->0) =     -316.75298131

      MLFF:  cpu time      0.0203: real time      0.0226
     LOOP+:  cpu time      0.0203: real time      0.0226
 Finite differences progress:
  Degree of freedom: 110/126
  Displacement:        1/  2
  Total:             219/252
  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

 
 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
 


--------------------------------------- Ionic step      221  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.26038   -23.05368   -12.90630    -5.49218    -1.54454     0.18734
  in kB     -22.42311   -45.90745   -25.70069   -10.93673    -3.07569     0.37306
  external pressure =      -31.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.34 kB
  Total+kin.   -22.423     -45.907     -25.701     -10.937      -3.076       0.373
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.151019     -0.869016     -1.513178
     -3.22917      2.43406      9.31778        -1.879329     -5.817967     -0.824975
      1.30435     -2.44263      4.67861        -0.172219     -0.171593     -0.038624
      0.37187     -2.35379      5.20558        -0.244179      0.392592      0.449588
      1.29827     -2.43113      3.60230         0.155001      0.205682     -0.284646
      2.15768     -2.84909      5.19020         0.392146      0.129642      0.358002
     -5.12978     -1.65336      9.76418         0.017093     -0.019887      0.059112
     -4.28329     -3.29170      7.86731        -0.113002     -0.240194      0.041007
     -3.41999     -0.78117      7.91444         0.247958     -1.015859     -0.542153
     -1.79607      0.15428      9.82600         1.202168     -0.694546      0.406922
     -1.74916      1.38561      2.46678        -0.108166     -0.057340     -0.089563
     -1.70967      1.12952      7.37283         0.076386      0.097656      0.064803
     -1.03999      1.90162      4.93680        -0.208467      0.038782      0.126673
     -0.85112      3.56971      6.97328        -0.264506     -0.048592      0.313687
     -0.83506     -1.35652      7.85285        -0.331067      0.292986     -0.018581
     -0.61020     -1.07006     11.90730        -0.018856      0.016746      0.086535
     -3.58018      1.17288      9.17691         0.460549      7.800524      1.222520
      0.69625     -3.47497      7.74305         0.013727     -0.020724     -0.228587
      0.75016      5.64972      6.69801         0.017741     -0.007231      0.003379
      0.78321      1.23474      3.10182        -0.341595      0.283162     -0.402280
      0.87286     -1.81622      9.84740        -0.096454     -0.032079     -0.034301
      0.87921      1.55685      6.75592        -0.343318      0.275788      0.223042
      1.46883     -4.91815      9.84039         0.113200      0.090273     -0.107922
      1.81578     -1.11327      7.49732        -0.198906     -0.238352      0.601453
      1.86417     -0.43121      4.90400        -0.020015     -0.106534     -0.904720
      1.88458     -5.80665      7.37163         0.170742      0.151662     -0.026841
      2.01866     -1.26277     12.17390        -0.159575      0.057143     -0.062979
      2.13396     -0.92664      2.36373         0.223486     -0.127741     -0.959466
      3.39190      1.19636      3.44257         0.667848      0.460904     -0.358517
      3.69668      0.91510      6.66566         0.282370      0.248673      0.124964
      4.52391      3.41849      6.99921         0.011945      0.069322      0.028069
     -4.68679     -1.74685      8.19835         0.409569      0.227991     -0.051457
     -1.93172     -0.21899      8.24223        -0.411274     -0.154958      0.133320
     -1.92472     -0.27409     11.38828         0.061307     -0.219070     -0.263265
     -0.74455      5.08303      6.42126         0.049047      0.499505     -0.180891
     -0.63884      2.01252      6.51893         0.576116     -0.324181     -0.377534
     -0.59933      2.03470      3.38672         0.408639      0.324774     -0.045329
      0.65548     -1.91973      8.24279         0.500603      0.286218     -0.084557
      0.70662     -1.90958     11.45012         0.093843      0.005408      0.078344
      0.88540     -4.96879      8.33274        -0.465979     -0.481304      0.315664
      2.05982      0.32184      3.37030        -0.370976     -1.066189      2.704301
      4.92677      1.90799      6.49569        -0.252582     -0.242074      0.058982
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75539234 eV

  ML energy  without entropy=     -316.75539234  ML energy(sigma->0) =     -316.75539234

      MLFF:  cpu time      0.0206: real time      0.0224
     LOOP+:  cpu time      0.0206: real time      0.0224
 Finite differences progress:
  Degree of freedom: 110/126
  Displacement:        2/  2
  Total:             220/252
  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

 
 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
 


--------------------------------------- Ionic step      222  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.67682   -22.87019   -12.61871    -5.41961    -1.74161    -0.05264
  in kB     -23.25238   -45.54206   -25.12800   -10.79222    -3.46812    -0.10483
  external pressure =      -31.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.31 kB
  Total+kin.   -23.252     -45.542     -25.128     -10.792      -3.468      -0.105
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.136715     -0.872985     -1.516669
     -3.22917      2.43406      9.31778        -1.880466     -5.817197     -0.823399
      1.30435     -2.44263      4.67861        -0.171594     -0.167435     -0.039694
      0.37187     -2.35379      5.20558        -0.244482      0.392369      0.449804
      1.29827     -2.43113      3.60230         0.155202      0.206220     -0.285173
      2.15768     -2.84909      5.19020         0.392241      0.129594      0.358236
     -5.12978     -1.65336      9.76418         0.019620     -0.033561      0.046316
     -4.28329     -3.29170      7.86731        -0.085134     -0.082056      0.036604
     -3.41999     -0.78117      7.91444         0.242320     -1.026194     -0.542766
     -1.79607      0.15428      9.82600         1.200870     -0.695174      0.403690
     -1.74916      1.38561      2.46678         0.057239      0.069938      0.074288
     -1.70967      1.12952      7.37283         0.081435      0.104585      0.048774
     -1.03999      1.90162      4.93680        -0.267008      0.049452      0.350318
     -0.85112      3.56971      6.97328        -0.263362     -0.061550      0.301660
     -0.83506     -1.35652      7.85285        -0.333666      0.295859     -0.019287
     -0.61020     -1.07006     11.90730        -0.017779      0.017182      0.086715
     -3.58018      1.17288      9.17691         0.462484      7.799114      1.220474
      0.69625     -3.47497      7.74305         0.013688     -0.017830     -0.230944
      0.75016      5.64972      6.69801         0.015367     -0.011713      0.000378
      0.78321      1.23474      3.10182        -0.461987      0.381236     -0.345140
      0.87286     -1.81622      9.84740        -0.096032     -0.030106     -0.033495
      0.87921      1.55685      6.75592        -0.361741      0.282797      0.212176
      1.46883     -4.91815      9.84039         0.108228      0.094568     -0.127589
      1.81578     -1.11327      7.49732        -0.201473     -0.237504      0.601751
      1.86417     -0.43121      4.90400        -0.017902     -0.115628     -0.891433
      1.88458     -5.80665      7.37163         0.172313      0.150458     -0.030308
      2.01866     -1.26277     12.17390        -0.147504      0.049396     -0.056466
      2.13396     -0.92664      2.36373         0.232285     -0.140611     -0.966352
      3.39190      1.19636      3.44257         0.682437      0.461538     -0.358357
      3.69668      0.91510      6.66566         0.261510      0.243824      0.122045
      4.52391      3.41849      6.99921         0.003215      0.091669      0.029702
     -4.68679     -1.74685      8.19835         0.401304      0.294085     -0.051835
     -1.93172     -0.21899      8.24223        -0.405620     -0.158488      0.141354
     -1.92472     -0.27409     11.38828         0.061874     -0.216979     -0.261654
     -0.74455      5.08303      6.42126         0.045917      0.521850     -0.161339
     -0.63884      2.01252      6.51893         0.584137     -0.324645     -0.304844
     -0.59933      2.04470      3.39672         0.389604     -0.121169     -0.540455
      0.65548     -1.91973      8.24279         0.501800      0.284368     -0.084211
      0.70662     -1.90958     11.45012         0.084722     -0.005775      0.072624
      0.88540     -4.96879      8.33274        -0.469373     -0.485338      0.327440
      2.05982      0.32184      3.37030        -0.410209     -1.039363      2.695454
      4.92677      1.90799      6.49569        -0.197767     -0.258800      0.091608
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75347927 eV

  ML energy  without entropy=     -316.75347927  ML energy(sigma->0) =     -316.75347927

      MLFF:  cpu time      0.0200: real time      0.0232
     LOOP+:  cpu time      0.0200: real time      0.0232
 Finite differences progress:
  Degree of freedom: 111/126
  Displacement:        1/  2
  Total:             221/252
  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

 
 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
 


--------------------------------------- Ionic step      223  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.30659   -22.63007   -13.28766    -5.32897    -1.59508     0.35583
  in kB     -22.51514   -45.06391   -26.46010   -10.61173    -3.17632     0.70857
  external pressure =      -31.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.35 kB
  Total+kin.   -22.515     -45.064     -26.460     -10.612      -3.176       0.709
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.164073     -0.863782     -1.516754
     -3.22917      2.43406      9.31778        -1.877940     -5.817469     -0.826268
      1.30435     -2.44263      4.67861        -0.170820     -0.167302     -0.039620
      0.37187     -2.35379      5.20558        -0.244943      0.392884      0.449676
      1.29827     -2.43113      3.60230         0.154392      0.205688     -0.285015
      2.15768     -2.84909      5.19020         0.392561      0.128766      0.357998
     -5.12978     -1.65336      9.76418         0.023730     -0.030739      0.032406
     -4.28329     -3.29170      7.86731        -0.068331      0.017565     -0.055172
     -3.41999     -0.78117      7.91444         0.235015     -1.038509     -0.541451
     -1.79607      0.15428      9.82600         1.199590     -0.697087      0.407736
     -1.74916      1.38561      2.46678        -0.136850     -0.044592     -0.140581
     -1.70967      1.12952      7.37283         0.068910      0.087601      0.081661
     -1.03999      1.90162      4.93680        -0.144880      0.090377     -0.121143
     -0.85112      3.56971      6.97328        -0.263939     -0.029728      0.325726
     -0.83506     -1.35652      7.85285        -0.333539      0.289207     -0.016658
     -0.61020     -1.07006     11.90730        -0.014838      0.014609      0.086988
     -3.58018      1.17288      9.17691         0.458894      7.798517      1.224003
      0.69625     -3.47497      7.74305         0.013921     -0.021257     -0.226863
      0.75016      5.64972      6.69801         0.018855     -0.005890      0.000523
      0.78321      1.23474      3.10182        -0.397357      0.343553     -0.418181
      0.87286     -1.81622      9.84740        -0.094762     -0.033776     -0.029718
      0.87921      1.55685      6.75592        -0.326014      0.271373      0.238101
      1.46883     -4.91815      9.84039         0.116510      0.091961     -0.103553
      1.81578     -1.11327      7.49732        -0.197688     -0.241498      0.604029
      1.86417     -0.43121      4.90400        -0.015708     -0.113229     -0.902159
      1.88458     -5.80665      7.37163         0.171409      0.152526     -0.025583
      2.01866     -1.26277     12.17390        -0.143864      0.041794     -0.055705
      2.13396     -0.92664      2.36373         0.227361     -0.131502     -0.963332
      3.39190      1.19636      3.44257         0.678474      0.462953     -0.356312
      3.69668      0.91510      6.66566         0.291520      0.251629      0.126751
      4.52391      3.41849      6.99921         0.019403      0.066704      0.030704
     -4.68679     -1.74685      8.19835         0.395229      0.315607     -0.037718
     -1.93172     -0.21899      8.24223        -0.395038     -0.137250      0.126091
     -1.92472     -0.27409     11.38828         0.060171     -0.218433     -0.263068
     -0.74455      5.08303      6.42126         0.046607      0.488379     -0.162235
     -0.63884      2.01252      6.51893         0.569288     -0.328340     -0.455022
     -0.59933      2.04470      3.37672         0.421770     -0.111078      0.415678
      0.65548     -1.91973      8.24279         0.500327      0.288938     -0.088164
      0.70662     -1.90958     11.45012         0.078751      0.012521      0.068735
      0.88540     -4.96879      8.33274        -0.472709     -0.484551      0.308797
      2.05982      0.32184      3.37030        -0.399842     -1.048593      2.700657
      4.92677      1.90799      6.49569        -0.279550     -0.248547      0.044012
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75461841 eV

  ML energy  without entropy=     -316.75461841  ML energy(sigma->0) =     -316.75461841

      MLFF:  cpu time      0.0204: real time      0.0224
     LOOP+:  cpu time      0.0204: real time      0.0224
 Finite differences progress:
  Degree of freedom: 111/126
  Displacement:        2/  2
  Total:             222/252
  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

 
 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
 


--------------------------------------- Ionic step      224  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.61068   -22.69461   -12.85502    -5.11141    -1.72951    -0.00612
  in kB     -23.12067   -45.19243   -25.59858   -10.17850    -3.44402    -0.01218
  external pressure =      -31.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.30 kB
  Total+kin.   -23.121     -45.192     -25.599     -10.178      -3.444      -0.012
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.144975     -0.840371     -1.538250
     -3.22917      2.43406      9.31778        -1.877210     -5.820788     -0.826164
      1.30435     -2.44263      4.67861        -0.172691     -0.169668     -0.040877
      0.37187     -2.35379      5.20558        -0.244853      0.392891      0.449931
      1.29827     -2.43113      3.60230         0.154754      0.205821     -0.285220
      2.15768     -2.84909      5.19020         0.391859      0.129077      0.357230
     -5.12978     -1.65336      9.76418         0.019758     -0.032837      0.040104
     -4.28329     -3.29170      7.86731        -0.078733     -0.033572     -0.010018
     -3.41999     -0.78117      7.91444         0.220634     -1.032315     -0.542481
     -1.79607      0.15428      9.82600         1.193510     -0.686102      0.423919
     -1.74916      1.38561      2.46678        -0.039475      0.013269     -0.033171
     -1.70967      1.12952      7.37283         0.071894      0.115609      0.058722
     -1.03999      1.90162      4.93680        -0.202738      0.071277      0.105647
     -0.85112      3.56971      6.97328        -0.263187     -0.044327      0.313577
     -0.83506     -1.35652      7.85285        -0.148385      0.238989      0.022221
     -0.61020     -1.07006     11.90730        -0.012462      0.014223      0.085544
     -3.58018      1.17288      9.17691         0.461121      7.799482      1.222027
      0.69625     -3.47497      7.74305         0.043544     -0.021396     -0.230576
      0.75016      5.64972      6.69801         0.015811     -0.009179      0.002421
      0.78321      1.23474      3.10182        -0.429503      0.361093     -0.381328
      0.87286     -1.81622      9.84740        -0.063399     -0.030315     -0.003763
      0.87921      1.55685      6.75592        -0.335757      0.267806      0.227376
      1.46883     -4.91815      9.84039         0.112740      0.093560     -0.115155
      1.81578     -1.11327      7.49732        -0.016811     -0.138163      0.506865
      1.86417     -0.43121      4.90400        -0.016297     -0.116145     -0.882776
      1.88458     -5.80665      7.37163         0.172960      0.152090     -0.026050
      2.01866     -1.26277     12.17390        -0.147288      0.045975     -0.057160
      2.13396     -0.92664      2.36373         0.229532     -0.136114     -0.963875
      3.39190      1.19636      3.44257         0.681761      0.463314     -0.356708
      3.69668      0.91510      6.66566         0.270307      0.241750      0.127028
      4.52391      3.41849      6.99921         0.011277      0.079802      0.028313
     -4.68679     -1.74685      8.19835         0.408432      0.308701     -0.044255
     -1.93172     -0.21899      8.24223        -0.352194     -0.189801      0.126029
     -1.92472     -0.27409     11.38828         0.061535     -0.218517     -0.273769
     -0.74455      5.08303      6.42126         0.047362      0.504923     -0.162626
     -0.63884      2.01252      6.51893         0.569255     -0.331630     -0.375838
     -0.59933      2.04470      3.38672         0.401616     -0.117519     -0.053508
      0.66548     -1.91973      8.24279         0.040743      0.247385     -0.046997
      0.70662     -1.90958     11.45012         0.080100      0.003709      0.074387
      0.88540     -4.96879      8.33274        -0.473820     -0.488088      0.316426
      2.05982      0.32184      3.37030        -0.405572     -1.042665      2.694068
      4.92677      1.90799      6.49569        -0.235157     -0.251234      0.068730
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75914287 eV

  ML energy  without entropy=     -316.75914287  ML energy(sigma->0) =     -316.75914287

      MLFF:  cpu time      0.0213: real time      0.0229
     LOOP+:  cpu time      0.0213: real time      0.0229
 Finite differences progress:
  Degree of freedom: 112/126
  Displacement:        1/  2
  Total:             223/252
  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

 
 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
 


--------------------------------------- Ionic step      225  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.36395   -22.80100   -13.06510    -5.64259    -1.61404     0.31271
  in kB     -22.62935   -45.40429   -26.01690   -11.23625    -3.21408     0.62270
  external pressure =      -31.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.35 kB
  Total+kin.   -22.629     -45.404     -26.017     -11.236      -3.214       0.623
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.155778     -0.896003     -1.495417
     -3.22917      2.43406      9.31778        -1.881200     -5.813866     -0.823517
      1.30435     -2.44263      4.67861        -0.169740     -0.165110     -0.038499
      0.37187     -2.35379      5.20558        -0.244590      0.392348      0.449465
      1.29827     -2.43113      3.60230         0.154833      0.206082     -0.284932
      2.15768     -2.84909      5.19020         0.392935      0.129284      0.359022
     -5.12978     -1.65336      9.76418         0.023642     -0.031423      0.038530
     -4.28329     -3.29170      7.86731        -0.074572     -0.030579     -0.009423
     -3.41999     -0.78117      7.91444         0.256774     -1.032502     -0.541716
     -1.79607      0.15428      9.82600         1.207006     -0.706279      0.387321
     -1.74916      1.38561      2.46678        -0.036114      0.014264     -0.031737
     -1.70967      1.12952      7.37283         0.078437      0.076338      0.071877
     -1.03999      1.90162      4.93680        -0.204233      0.070130      0.108121
     -0.85112      3.56971      6.97328        -0.264121     -0.046784      0.313938
     -0.83506     -1.35652      7.85285        -0.530119      0.351274     -0.061490
     -0.61020     -1.07006     11.90730        -0.020210      0.017602      0.088149
     -3.58018      1.17288      9.17691         0.460294      7.798090      1.222440
      0.69625     -3.47497      7.74305        -0.016106     -0.015877     -0.226784
      0.75016      5.64972      6.69801         0.018432     -0.008390     -0.001547
      0.78321      1.23474      3.10182        -0.428889      0.363220     -0.382733
      0.87286     -1.81622      9.84740        -0.127908     -0.033533     -0.060915
      0.87921      1.55685      6.75592        -0.351739      0.286153      0.223056
      1.46883     -4.91815      9.84039         0.111984      0.092946     -0.115944
      1.81578     -1.11327      7.49732        -0.376569     -0.334796      0.693526
      1.86417     -0.43121      4.90400        -0.017311     -0.112714     -0.910713
      1.88458     -5.80665      7.37163         0.170797      0.150819     -0.029903
      2.01866     -1.26277     12.17390        -0.143946      0.045203     -0.054931
      2.13396     -0.92664      2.36373         0.230057     -0.135880     -0.965758
      3.39190      1.19636      3.44257         0.678972      0.461112     -0.357962
      3.69668      0.91510      6.66566         0.282695      0.253625      0.121798
      4.52391      3.41849      6.99921         0.011308      0.078541      0.032132
     -4.68679     -1.74685      8.19835         0.387965      0.301069     -0.045255
     -1.93172     -0.21899      8.24223        -0.448883     -0.105376      0.141367
     -1.92472     -0.27409     11.38828         0.060508     -0.216885     -0.250816
     -0.74455      5.08303      6.42126         0.045167      0.505079     -0.160947
     -0.63884      2.01252      6.51893         0.584269     -0.321244     -0.384991
     -0.59933      2.04470      3.38672         0.399364     -0.118445     -0.054982
      0.64548     -1.91973      8.24279         0.967747      0.312610     -0.115440
      0.70662     -1.90958     11.45012         0.083371      0.003010      0.066944
      0.88540     -4.96879      8.33274        -0.468234     -0.481746      0.319773
      2.05982      0.32184      3.37030        -0.404354     -1.045333      2.702057
      4.92677      1.90799      6.49569        -0.241940     -0.256033      0.066835
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.74910043 eV

  ML energy  without entropy=     -316.74910043  ML energy(sigma->0) =     -316.74910043

      MLFF:  cpu time      0.0338: real time      0.0342
     LOOP+:  cpu time      0.0338: real time      0.0342
 Finite differences progress:
  Degree of freedom: 112/126
  Displacement:        2/  2
  Total:             224/252
  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

 
 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
 


--------------------------------------- Ionic step      226  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.21863   -23.00763   -12.90202    -5.31244    -1.84080     0.09053
  in kB     -22.33997   -45.81576   -25.69217   -10.57881    -3.66564     0.18028
  external pressure =      -31.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.28 kB
  Total+kin.   -22.340     -45.816     -25.692     -10.579      -3.666       0.180
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.135082     -0.843442     -1.541062
     -3.22917      2.43406      9.31778        -1.880378     -5.813621     -0.821597
      1.30435     -2.44263      4.67861        -0.172580     -0.170517     -0.040319
      0.37187     -2.35379      5.20558        -0.244236      0.391933      0.449563
      1.29827     -2.43113      3.60230         0.154727      0.205643     -0.285311
      2.15768     -2.84909      5.19020         0.392339      0.128677      0.358760
     -5.12978     -1.65336      9.76418         0.022415     -0.031932      0.038722
     -4.28329     -3.29170      7.86731        -0.076911     -0.031103     -0.009213
     -3.41999     -0.78117      7.91444         0.246912     -1.032270     -0.542087
     -1.79607      0.15428      9.82600         1.204797     -0.700647      0.395847
     -1.74916      1.38561      2.46678        -0.037702      0.012740     -0.029885
     -1.70967      1.12952      7.37283         0.077735      0.090804      0.066983
     -1.03999      1.90162      4.93680        -0.202665      0.069496      0.109791
     -0.85112      3.56971      6.97328        -0.262883     -0.048130      0.313904
     -0.83506     -1.35652      7.85285        -0.390622      0.343884     -0.034568
     -0.61020     -1.07006     11.90730        -0.015585      0.014513      0.085662
     -3.58018      1.17288      9.17691         0.460269      7.798403      1.221229
      0.69625     -3.47497      7.74305         0.010924      0.188614     -0.171728
      0.75016      5.64972      6.69801         0.017431     -0.011131     -0.001488
      0.78321      1.23474      3.10182        -0.431731      0.361414     -0.381156
      0.87286     -1.81622      9.84740        -0.094101     -0.001360     -0.019605
      0.87921      1.55685      6.75592        -0.340577      0.268282      0.229579
      1.46883     -4.91815      9.84039         0.116401      0.083065     -0.094237
      1.81578     -1.11327      7.49732        -0.097697     -0.134172      0.538461
      1.86417     -0.43121      4.90400        -0.018795     -0.115041     -0.884949
      1.88458     -5.80665      7.37163         0.180205      0.132784     -0.036152
      2.01866     -1.26277     12.17390        -0.144956      0.046058     -0.056103
      2.13396     -0.92664      2.36373         0.228439     -0.138036     -0.965194
      3.39190      1.19636      3.44257         0.666015      0.444123     -0.354198
      3.69668      0.91510      6.66566         0.268703      0.242014      0.129891
      4.52391      3.41849      6.99921         0.011045      0.082401      0.030021
     -4.68679     -1.74685      8.19835         0.395040      0.301917     -0.043866
     -1.93172     -0.21899      8.24223        -0.426644     -0.131260      0.135974
     -1.92472     -0.27409     11.38828         0.056101     -0.207601     -0.248854
     -0.74455      5.08303      6.42126         0.046252      0.506695     -0.161494
     -0.63884      2.01252      6.51893         0.572377     -0.318889     -0.384821
     -0.59933      2.04470      3.38672         0.400699     -0.117539     -0.056529
      0.65548     -1.90973      8.24279         0.466864     -0.172037     -0.061599
      0.70662     -1.90958     11.45012         0.081575      0.002017      0.072297
      0.88540     -4.96879      8.33274        -0.478122     -0.410922      0.303636
      2.05982      0.32184      3.37030        -0.393902     -1.036234      2.693606
      4.92677      1.90799      6.49569        -0.232096     -0.249594      0.052090
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75700006 eV

  ML energy  without entropy=     -316.75700006  ML energy(sigma->0) =     -316.75700006

      MLFF:  cpu time      0.0281: real time      0.0297
     LOOP+:  cpu time      0.0281: real time      0.0297
 Finite differences progress:
  Degree of freedom: 113/126
  Displacement:        1/  2
  Total:             225/252
  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

 
 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
 


--------------------------------------- Ionic step      227  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.76529   -22.47973   -13.01945    -5.43915    -1.48890     0.21381
  in kB     -23.42856   -44.76453   -25.92601   -10.83114    -2.96489     0.42577
  external pressure =      -31.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.37 kB
  Total+kin.   -23.429     -44.765     -25.926     -10.831      -2.965       0.426
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.165594     -0.893168     -1.492548
     -3.22917      2.43406      9.31778        -1.878021     -5.821070     -0.828111
      1.30435     -2.44263      4.67861        -0.169850     -0.164248     -0.039037
      0.37187     -2.35379      5.20558        -0.245198      0.393316      0.449858
      1.29827     -2.43113      3.60230         0.154859      0.206256     -0.284840
      2.15768     -2.84909      5.19020         0.392427      0.129707      0.357544
     -5.12978     -1.65336      9.76418         0.020961     -0.032333      0.039932
     -4.28329     -3.29170      7.86731        -0.076385     -0.033071     -0.010220
     -3.41999     -0.78117      7.91444         0.230312     -1.032522     -0.542121
     -1.79607      0.15428      9.82600         1.195640     -0.691583      0.415669
     -1.74916      1.38561      2.46678        -0.037900      0.014808     -0.035065
     -1.70967      1.12952      7.37283         0.072573      0.101343      0.063546
     -1.03999      1.90162      4.93680        -0.204302      0.071933      0.103973
     -0.85112      3.56971      6.97328        -0.264415     -0.042984      0.313610
     -0.83506     -1.35652      7.85285        -0.277221      0.240604     -0.001636
     -0.61020     -1.07006     11.90730        -0.017100      0.017340      0.088059
     -3.58018      1.17288      9.17691         0.461114      7.799222      1.223296
      0.69625     -3.47497      7.74305         0.017115     -0.241924     -0.291077
      0.75016      5.64972      6.69801         0.016815     -0.006411      0.002384
      0.78321      1.23474      3.10182        -0.426621      0.362897     -0.382905
      0.87286     -1.81622      9.84740        -0.096828     -0.062817     -0.045246
      0.87921      1.55685      6.75592        -0.346934      0.285748      0.220849
      1.46883     -4.91815      9.84039         0.108229      0.103601     -0.137250
      1.81578     -1.11327      7.49732        -0.297934     -0.344086      0.665019
      1.86417     -0.43121      4.90400        -0.014796     -0.113758     -0.908674
      1.88458     -5.80665      7.37163         0.163423      0.170406     -0.019673
      2.01866     -1.26277     12.17390        -0.146310      0.045112     -0.055998
      2.13396     -0.92664      2.36373         0.231171     -0.133919     -0.964428
      3.39190      1.19636      3.44257         0.694946      0.480590     -0.360514
      3.69668      0.91510      6.66566         0.284365      0.253436      0.118889
      4.52391      3.41849      6.99921         0.011551      0.075924      0.030394
     -4.68679     -1.74685      8.19835         0.401432      0.307893     -0.045659
     -1.93172     -0.21899      8.24223        -0.374136     -0.164417      0.131371
     -1.92472     -0.27409     11.38828         0.065991     -0.227932     -0.275893
     -0.74455      5.08303      6.42126         0.046271      0.503297     -0.162090
     -0.63884      2.01252      6.51893         0.581083     -0.334040     -0.375987
     -0.59933      2.04470      3.38672         0.400283     -0.118420     -0.051958
      0.65548     -1.92973      8.24279         0.532115      0.759961     -0.101329
      0.70662     -1.90958     11.45012         0.081894      0.004709      0.069071
      0.88540     -4.96879      8.33274        -0.463835     -0.559866      0.332616
      2.05982      0.32184      3.37030        -0.416156     -1.051846      2.702538
      4.92677      1.90799      6.49569        -0.245033     -0.257690      0.083645
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75121822 eV

  ML energy  without entropy=     -316.75121822  ML energy(sigma->0) =     -316.75121822

      MLFF:  cpu time      0.0280: real time      0.0284
     LOOP+:  cpu time      0.0280: real time      0.0284
 Finite differences progress:
  Degree of freedom: 113/126
  Displacement:        2/  2
  Total:             226/252
  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

 
 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
 


--------------------------------------- Ionic step      228  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.65592   -22.91794   -12.58335    -5.43774    -1.60946     0.28557
  in kB     -23.21077   -45.63716   -25.05758   -10.82833    -3.20497     0.56865
  external pressure =      -31.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.30 kB
  Total+kin.   -23.211     -45.637     -25.058     -10.828      -3.205       0.569
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.160428     -0.890654     -1.501884
     -3.22917      2.43406      9.31778        -1.878886     -5.816051     -0.824427
      1.30435     -2.44263      4.67861        -0.173472     -0.167357     -0.040515
      0.37187     -2.35379      5.20558        -0.243382      0.393603      0.453732
      1.29827     -2.43113      3.60230         0.154394      0.205161     -0.283592
      2.15768     -2.84909      5.19020         0.392354      0.129188      0.360247
     -5.12978     -1.65336      9.76418         0.020642     -0.032229      0.037145
     -4.28329     -3.29170      7.86731        -0.079403     -0.030419     -0.011062
     -3.41999     -0.78117      7.91444         0.231673     -1.032482     -0.542967
     -1.79607      0.15428      9.82600         1.203290     -0.696358      0.412044
     -1.74916      1.38561      2.46678        -0.038886      0.016531     -0.033584
     -1.70967      1.12952      7.37283         0.072921      0.099332      0.064641
     -1.03999      1.90162      4.93680        -0.204179      0.071524      0.105581
     -0.85112      3.56971      6.97328        -0.263615     -0.044475      0.313373
     -0.83506     -1.35652      7.85285        -0.295216      0.276934      0.023851
     -0.61020     -1.07006     11.90730        -0.002015      0.007306      0.073666
     -3.58018      1.17288      9.17691         0.460680      7.798292      1.222275
      0.69625     -3.47497      7.74305         0.012270      0.037713     -0.178864
      0.75016      5.64972      6.69801         0.020188     -0.009108      0.000223
      0.78321      1.23474      3.10182        -0.430229      0.362632     -0.382804
      0.87286     -1.81622      9.84740        -0.064377     -0.018001      0.216772
      0.87921      1.55685      6.75592        -0.347318      0.285355      0.223342
      1.46883     -4.91815      9.84039         0.114452      0.096305     -0.108127
      1.81578     -1.11327      7.49732        -0.290981     -0.301017      0.696333
      1.86417     -0.43121      4.90400        -0.015770     -0.111861     -0.904382
      1.88458     -5.80665      7.37163         0.175698      0.144748     -0.029823
      2.01866     -1.26277     12.17390        -0.157661      0.042645     -0.073109
      2.13396     -0.92664      2.36373         0.230385     -0.136178     -0.966560
      3.39190      1.19636      3.44257         0.677859      0.457565     -0.356490
      3.69668      0.91510      6.66566         0.283358      0.254654      0.122717
      4.52391      3.41849      6.99921         0.012197      0.096006      0.016828
     -4.68679     -1.74685      8.19835         0.410286      0.304257     -0.036846
     -1.93172     -0.21899      8.24223        -0.393952     -0.154452      0.126312
     -1.92472     -0.27409     11.38828         0.047586     -0.208481     -0.261339
     -0.74455      5.08303      6.42126         0.045235      0.504780     -0.161051
     -0.63884      2.01252      6.51893         0.580361     -0.330711     -0.379543
     -0.59933      2.04470      3.38672         0.402263     -0.119623     -0.052261
      0.65548     -1.91973      8.25279         0.532275      0.305060     -0.564541
      0.70662     -1.90958     11.45012         0.078266      0.001983      0.146673
      0.88540     -4.96879      8.33274        -0.473944     -0.477171      0.307980
      2.05982      0.32184      3.37030        -0.404504     -1.044256      2.701425
      4.92677      1.90799      6.49569        -0.240416     -0.270691      0.068613
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75320170 eV

  ML energy  without entropy=     -316.75320170  ML energy(sigma->0) =     -316.75320170

      MLFF:  cpu time      0.0208: real time      0.0375
     LOOP+:  cpu time      0.0208: real time      0.0375
 Finite differences progress:
  Degree of freedom: 114/126
  Displacement:        1/  2
  Total:             227/252
  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

 
 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
 


--------------------------------------- Ionic step      229  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.33052   -22.58122   -13.31971    -5.31208    -1.72535     0.02451
  in kB     -22.56279   -44.96663   -26.52392   -10.57810    -3.43574     0.04880
  external pressure =      -31.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.35 kB
  Total+kin.   -22.563     -44.967     -26.524     -10.578      -3.436       0.049
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.140321     -0.845815     -1.531582
     -3.22917      2.43406      9.31778        -1.879514     -5.818618     -0.825265
      1.30435     -2.44263      4.67861        -0.168873     -0.167406     -0.038954
      0.37187     -2.35379      5.20558        -0.246106      0.391625      0.445629
      1.29827     -2.43113      3.60230         0.155188      0.206763     -0.286544
      2.15768     -2.84909      5.19020         0.392430      0.129164      0.355983
     -5.12978     -1.65336      9.76418         0.022713     -0.032041      0.041469
     -4.28329     -3.29170      7.86731        -0.073954     -0.033727     -0.008401
     -3.41999     -0.78117      7.91444         0.245518     -1.032339     -0.541252
     -1.79607      0.15428      9.82600         1.197225     -0.695940      0.399483
     -1.74916      1.38561      2.46678        -0.036720      0.011057     -0.031346
     -1.70967      1.12952      7.37283         0.077388      0.092828      0.065890
     -1.03999      1.90162      4.93680        -0.202795      0.069906      0.108158
     -0.85112      3.56971      6.97328        -0.263692     -0.046609      0.314140
     -0.83506     -1.35652      7.85285        -0.371340      0.307910     -0.058937
     -0.61020     -1.07006     11.90730        -0.030404      0.024368      0.099811
     -3.58018      1.17288      9.17691         0.460698      7.799339      1.222233
      0.69625     -3.47497      7.74305         0.015389     -0.076942     -0.278028
      0.75016      5.64972      6.69801         0.014094     -0.008468      0.000673
      0.78321      1.23474      3.10182        -0.428161      0.361673     -0.381264
      0.87286     -1.81622      9.84740        -0.123865     -0.044653     -0.263115
      0.87921      1.55685      6.75592        -0.340201      0.268693      0.227074
      1.46883     -4.91815      9.84039         0.110267      0.090311     -0.122974
      1.81578     -1.11327      7.49732        -0.105556     -0.176121      0.509616
      1.86417     -0.43121      4.90400        -0.017844     -0.117040     -0.889241
      1.88458     -5.80665      7.37163         0.168071      0.158172     -0.026107
      2.01866     -1.26277     12.17390        -0.133776      0.048482     -0.039263
      2.13396     -0.92664      2.36373         0.229197     -0.135814     -0.963072
      3.39190      1.19636      3.44257         0.682900      0.466889     -0.358188
      3.69668      0.91510      6.66566         0.269718      0.240817      0.126088
      4.52391      3.41849      6.99921         0.010404      0.062633      0.043356
     -4.68679     -1.74685      8.19835         0.386336      0.305540     -0.052569
     -1.93172     -0.21899      8.24223        -0.406719     -0.141128      0.141001
     -1.92472     -0.27409     11.38828         0.074278     -0.226813     -0.263361
     -0.74455      5.08303      6.42126         0.047299      0.505218     -0.162538
     -0.63884      2.01252      6.51893         0.573116     -0.322237     -0.381244
     -0.59933      2.04470      3.38672         0.398736     -0.116349     -0.056214
      0.65548     -1.91973      8.23279         0.463868      0.265272      0.372786
      0.70662     -1.90958     11.45012         0.085241      0.004736     -0.003797
      0.88540     -4.96879      8.33274        -0.468110     -0.492778      0.328178
      2.05982      0.32184      3.37030        -0.405433     -1.043742      2.694728
      4.92677      1.90799      6.49569        -0.236690     -0.236818      0.066962
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75499009 eV

  ML energy  without entropy=     -316.75499009  ML energy(sigma->0) =     -316.75499009

      MLFF:  cpu time      0.0205: real time      0.0230
     LOOP+:  cpu time      0.0205: real time      0.0230
 Finite differences progress:
  Degree of freedom: 114/126
  Displacement:        2/  2
  Total:             228/252
  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

 
 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
 


--------------------------------------- Ionic step      230  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.50430   -22.83038   -12.87312    -5.12539    -1.65606     0.35467
  in kB     -22.90884   -45.46280   -25.63461   -10.20633    -3.29777     0.70626
  external pressure =      -31.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.34 kB
  Total+kin.   -22.909     -45.463     -25.635     -10.206      -3.298       0.706
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.150580     -0.866698     -1.517161
     -3.22917      2.43406      9.31778        -1.877881     -5.818070     -0.823546
      1.30435     -2.44263      4.67861        -0.171012     -0.167561     -0.039630
      0.37187     -2.35379      5.20558        -0.244552      0.392658      0.449705
      1.29827     -2.43113      3.60230         0.154925      0.205989     -0.285116
      2.15768     -2.84909      5.19020         0.392367      0.129211      0.358192
     -5.12978     -1.65336      9.76418         0.014554     -0.031516      0.017480
     -4.28329     -3.29170      7.86731        -0.085686     -0.016123     -0.014711
     -3.41999     -0.78117      7.91444         0.221769     -1.038021     -0.548273
     -1.79607      0.15428      9.82600         1.191201     -0.688726      0.387229
     -1.74916      1.38561      2.46678        -0.033855      0.012572     -0.031251
     -1.70967      1.12952      7.37283         0.073315      0.095460      0.063979
     -1.03999      1.90162      4.93680        -0.203354      0.072663      0.104345
     -0.85112      3.56971      6.97328        -0.265717     -0.046141      0.311900
     -0.83506     -1.35652      7.85285        -0.331752      0.291430     -0.017223
     -0.61020     -1.07006     11.90730         0.146464     -0.067889      0.037763
     -3.58018      1.17288      9.17691         0.460096      7.797557      1.221730
      0.69625     -3.47497      7.74305         0.013566     -0.016679     -0.227249
      0.75016      5.64972      6.69801        -0.002695     -0.011621     -0.002910
      0.78321      1.23474      3.10182        -0.430980      0.364434     -0.382282
      0.87286     -1.81622      9.84740        -0.063865     -0.031535     -0.055572
      0.87921      1.55685      6.75592        -0.344343      0.275872      0.224947
      1.46883     -4.91815      9.84039         0.114094      0.094563     -0.114741
      1.81578     -1.11327      7.49732        -0.199094     -0.240181      0.603221
      1.86417     -0.43121      4.90400        -0.017119     -0.114793     -0.896839
      1.88458     -5.80665      7.37163         0.161650      0.166578     -0.022646
      2.01866     -1.26277     12.17390         0.019498      0.116265      0.019198
      2.13396     -0.92664      2.36373         0.227875     -0.136342     -0.966326
      3.39190      1.19636      3.44257         0.678480      0.463177     -0.356341
      3.69668      0.91510      6.66566         0.276604      0.247874      0.124775
      4.52391      3.41849      6.99921         0.045650      0.100655      0.024797
     -4.68679     -1.74685      8.19835         0.451704      0.298574     -0.004462
     -1.93172     -0.21899      8.24223        -0.389744     -0.143237      0.146357
     -1.92472     -0.27409     11.38828         0.117347     -0.253187     -0.250576
     -0.74455      5.08303      6.42126         0.058347      0.508286     -0.149604
     -0.63884      2.01252      6.51893         0.577894     -0.326417     -0.378681
     -0.59933      2.04470      3.38672         0.400152     -0.130213     -0.051265
      0.65548     -1.91973      8.24279         0.499432      0.286492     -0.089629
      0.71662     -1.90958     11.45012        -0.373086      0.015252      0.051820
      0.88540     -4.96879      8.33274        -0.466304     -0.492938      0.311161
      2.05982      0.32184      3.37030        -0.403414     -1.044224      2.698271
      4.92677      1.90799      6.49569        -0.241952     -0.253450      0.069162
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75498190 eV

  ML energy  without entropy=     -316.75498190  ML energy(sigma->0) =     -316.75498190

      MLFF:  cpu time      0.0199: real time      0.0242
     LOOP+:  cpu time      0.0199: real time      0.0242
 Finite differences progress:
  Degree of freedom: 115/126
  Displacement:        1/  2
  Total:             229/252
  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

 
 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
 


--------------------------------------- Ionic step      231  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.47206   -22.66398   -13.04654    -5.63005    -1.67265    -0.04427
  in kB     -22.84465   -45.13143   -25.97994   -11.21128    -3.33079    -0.08816
  external pressure =      -31.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.32 kB
  Total+kin.   -22.845     -45.131     -25.980     -11.211      -3.331      -0.088
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.150283     -0.870018     -1.516229
     -3.22917      2.43406      9.31778        -1.880517     -5.816568     -0.826141
      1.30435     -2.44263      4.67861        -0.171415     -0.167194     -0.039675
      0.37187     -2.35379      5.20558        -0.244868      0.392590      0.449778
      1.29827     -2.43113      3.60230         0.154662      0.205908     -0.285060
      2.15768     -2.84909      5.19020         0.392437      0.129145      0.358042
     -5.12978     -1.65336      9.76418         0.028838     -0.032738      0.061066
     -4.28329     -3.29170      7.86731        -0.067659     -0.047892     -0.004734
     -3.41999     -0.78117      7.91444         0.255461     -1.026816     -0.535945
     -1.79607      0.15428      9.82600         1.209246     -0.703593      0.424346
     -1.74916      1.38561      2.46678        -0.041649      0.014952     -0.033635
     -1.70967      1.12952      7.37283         0.076942      0.096645      0.066580
     -1.03999      1.90162      4.93680        -0.203615      0.068793      0.109386
     -0.85112      3.56971      6.97328        -0.261572     -0.044920      0.315592
     -0.83506     -1.35652      7.85285        -0.335550      0.293637     -0.018723
     -0.61020     -1.07006     11.90730        -0.187230      0.106180      0.139337
     -3.58018      1.17288      9.17691         0.461259      7.800013      1.222762
      0.69625     -3.47497      7.74305         0.014041     -0.022490     -0.230628
      0.75016      5.64972      6.69801         0.037087     -0.005939      0.003789
      0.78321      1.23474      3.10182        -0.427419      0.359895     -0.381787
      0.87286     -1.81622      9.84740        -0.127341     -0.032310     -0.006158
      0.87921      1.55685      6.75592        -0.343195      0.278225      0.225465
      1.46883     -4.91815      9.84039         0.110668      0.091902     -0.116540
      1.81578     -1.11327      7.49732        -0.200011     -0.238804      0.602496
      1.86417     -0.43121      4.90400        -0.016475     -0.114026     -0.896848
      1.88458     -5.80665      7.37163         0.182114      0.136330     -0.033296
      2.01866     -1.26277     12.17390        -0.303049     -0.020373     -0.125889
      2.13396     -0.92664      2.36373         0.231745     -0.135648     -0.963341
      3.39190      1.19636      3.44257         0.682327      0.461285     -0.358366
      3.69668      0.91510      6.66566         0.276431      0.247490      0.124017
      4.52391      3.41849      6.99921        -0.022733      0.059224      0.035344
     -4.68679     -1.74685      8.19835         0.345151      0.311261     -0.084616
     -1.93172     -0.21899      8.24223        -0.410766     -0.152400      0.120938
     -1.92472     -0.27409     11.38828         0.004212     -0.181768     -0.274128
     -0.74455      5.08303      6.42126         0.034138      0.501688     -0.173929
     -0.63884      2.01252      6.51893         0.575617     -0.326549     -0.382109
     -0.59933      2.04470      3.38672         0.400783     -0.105845     -0.057235
      0.65548     -1.91973      8.24279         0.502703      0.286811     -0.082654
      0.69662     -1.90958     11.45012         0.537040     -0.021715      0.079232
      0.88540     -4.96879      8.33274        -0.475769     -0.476856      0.325138
      2.05982      0.32184      3.37030        -0.406569     -1.043800      2.697903
      4.92677      1.90799      6.49569        -0.235216     -0.253711      0.066455
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75334571 eV

  ML energy  without entropy=     -316.75334571  ML energy(sigma->0) =     -316.75334571

      MLFF:  cpu time      0.0209: real time      0.0227
     LOOP+:  cpu time      0.0209: real time      0.0227
 Finite differences progress:
  Degree of freedom: 115/126
  Displacement:        2/  2
  Total:             230/252
  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

 
 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
 


--------------------------------------- Ionic step      232  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.24786   -23.07505   -12.93426    -5.46758    -1.54022     0.15793
  in kB     -22.39819   -45.95001   -25.75636   -10.88775    -3.06708     0.31450
  external pressure =      -31.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.37 kB
  Total+kin.   -22.398     -45.950     -25.756     -10.888      -3.067       0.314
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.141408     -0.862612     -1.516961
     -3.22917      2.43406      9.31778        -1.879739     -5.815616     -0.825216
      1.30435     -2.44263      4.67861        -0.171213     -0.166746     -0.039645
      0.37187     -2.35379      5.20558        -0.244640      0.392854      0.449687
      1.29827     -2.43113      3.60230         0.154795      0.206061     -0.285034
      2.15768     -2.84909      5.19020         0.392474      0.129451      0.358072
     -5.12978     -1.65336      9.76418         0.020739     -0.029962      0.031898
     -4.28329     -3.29170      7.86731        -0.077801     -0.022124     -0.009029
     -3.41999     -0.78117      7.91444         0.232715     -1.033564     -0.542440
     -1.79607      0.15428      9.82600         1.205359     -0.700492      0.415829
     -1.74916      1.38561      2.46678        -0.023395      0.002875     -0.026299
     -1.70967      1.12952      7.37283         0.074431      0.094913      0.066655
     -1.03999      1.90162      4.93680        -0.202516      0.071134      0.109805
     -0.85112      3.56971      6.97328        -0.263156     -0.044533      0.313506
     -0.83506     -1.35652      7.85285        -0.334659      0.293318     -0.016825
     -0.61020     -1.07006     11.90730        -0.105461      0.101389      0.120394
     -3.58018      1.17288      9.17691         0.460848      7.797754      1.221759
      0.69625     -3.47497      7.74305         0.014424     -0.016715     -0.228709
      0.75016      5.64972      6.69801         0.030204     -0.006167      0.000805
      0.78321      1.23474      3.10182        -0.426758      0.361324     -0.381549
      0.87286     -1.81622      9.84740        -0.094865     -0.002312     -0.044445
      0.87921      1.55685      6.75592        -0.346137      0.276621      0.225737
      1.46883     -4.91815      9.84039         0.117345      0.083111     -0.136312
      1.81578     -1.11327      7.49732        -0.200107     -0.240652      0.603103
      1.86417     -0.43121      4.90400        -0.018317     -0.116198     -0.897780
      1.88458     -5.80665      7.37163         0.179115      0.142890     -0.033461
      2.01866     -1.26277     12.17390        -0.080989      0.110822     -0.019366
      2.13396     -0.92664      2.36373         0.230852     -0.136174     -0.965881
      3.39190      1.19636      3.44257         0.679908      0.460547     -0.360351
      3.69668      0.91510      6.66566         0.266812      0.230952      0.123594
      4.52391      3.41849      6.99921         0.032678      0.296203     -0.025765
     -4.68679     -1.74685      8.19835         0.411972      0.293732     -0.034874
     -1.93172     -0.21899      8.24223        -0.398794     -0.147193      0.126762
     -1.92472     -0.27409     11.38828         0.024235     -0.197817     -0.268038
     -0.74455      5.08303      6.42126         0.041126      0.501657     -0.159848
     -0.63884      2.01252      6.51893         0.577154     -0.326008     -0.382077
     -0.59933      2.04470      3.38672         0.387827     -0.120035     -0.063343
      0.65548     -1.91973      8.24279         0.501411      0.285319     -0.087521
      0.70662     -1.89958     11.45012         0.102283     -0.447052      0.066154
      0.88540     -4.96879      8.33274        -0.472995     -0.479018      0.338291
      2.05982      0.32184      3.37030        -0.405111     -1.042506      2.699187
      4.92677      1.90799      6.49569        -0.250646     -0.179432      0.079529
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75420762 eV

  ML energy  without entropy=     -316.75420762  ML energy(sigma->0) =     -316.75420762

      MLFF:  cpu time      0.0211: real time      0.0227
     LOOP+:  cpu time      0.0211: real time      0.0227
 Finite differences progress:
  Degree of freedom: 116/126
  Displacement:        1/  2
  Total:             231/252
  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

 
 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
 


--------------------------------------- Ionic step      233  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.73428   -22.41018   -12.98792    -5.28424    -1.80188     0.14862
  in kB     -23.36680   -44.62603   -25.86321   -10.52266    -3.58813     0.29594
  external pressure =      -31.29 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.29 kB
  Total+kin.   -23.367     -44.626     -25.863     -10.523      -3.588       0.296
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.159582     -0.874180     -1.516433
     -3.22917      2.43406      9.31778        -1.878656     -5.819042     -0.824470
      1.30435     -2.44263      4.67861        -0.171213     -0.168011     -0.039662
      0.37187     -2.35379      5.20558        -0.244782      0.392392      0.449795
      1.29827     -2.43113      3.60230         0.154792      0.205835     -0.285143
      2.15768     -2.84909      5.19020         0.392328      0.128905      0.358161
     -5.12978     -1.65336      9.76418         0.022646     -0.034324      0.046804
     -4.28329     -3.29170      7.86731        -0.075553     -0.042116     -0.010402
     -3.41999     -0.78117      7.91444         0.244625     -1.031227     -0.541759
     -1.79607      0.15428      9.82600         1.195073     -0.691753      0.395624
     -1.74916      1.38561      2.46678        -0.052347      0.024796     -0.038702
     -1.70967      1.12952      7.37283         0.075847      0.097219      0.063886
     -1.03999      1.90162      4.93680        -0.204480      0.070296      0.103898
     -0.85112      3.56971      6.97328        -0.264148     -0.046558      0.314003
     -0.83506     -1.35652      7.85285        -0.332612      0.291740     -0.019144
     -0.61020     -1.07006     11.90730         0.069508     -0.068895      0.054482
     -3.58018      1.17288      9.17691         0.460506      7.799857      1.222744
      0.69625     -3.47497      7.74305         0.013186     -0.022472     -0.229122
      0.75016      5.64972      6.69801         0.004022     -0.011406      0.000091
      0.78321      1.23474      3.10182        -0.431672      0.362993     -0.382532
      0.87286     -1.81622      9.84740        -0.096089     -0.061968     -0.017129
      0.87921      1.55685      6.75592        -0.341355      0.277473      0.224679
      1.46883     -4.91815      9.84039         0.107322      0.103466     -0.094616
      1.81578     -1.11327      7.49732        -0.198987     -0.238310      0.602600
      1.86417     -0.43121      4.90400        -0.015257     -0.112591     -0.895886
      1.88458     -5.80665      7.37163         0.164593      0.160123     -0.022404
      2.01866     -1.26277     12.17390        -0.209112     -0.020166     -0.092031
      2.13396     -0.92664      2.36373         0.228736     -0.135807     -0.963752
      3.39190      1.19636      3.44257         0.680915      0.463928     -0.354327
      3.69668      0.91510      6.66566         0.286352      0.264625      0.125199
      4.52391      3.41849      6.99921        -0.011733     -0.152810      0.091009
     -4.68679     -1.74685      8.19835         0.384509      0.316132     -0.054656
     -1.93172     -0.21899      8.24223        -0.401801     -0.148475      0.140573
     -1.92472     -0.27409     11.38828         0.097610     -0.237643     -0.256658
     -0.74455      5.08303      6.42126         0.051406      0.508355     -0.163749
     -0.63884      2.01252      6.51893         0.576349     -0.326952     -0.378701
     -0.59933      2.04470      3.38672         0.413320     -0.115900     -0.045047
      0.65548     -1.91973      8.24279         0.500712      0.288011     -0.084766
      0.70662     -1.91958     11.45012         0.065349      0.469463      0.066754
      0.88540     -4.96879      8.33274        -0.469084     -0.490817      0.297802
      2.05982      0.32184      3.37030        -0.404866     -1.045533      2.696967
      4.92677      1.90799      6.49569        -0.226377     -0.328654      0.056019
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75408811 eV

  ML energy  without entropy=     -316.75408811  ML energy(sigma->0) =     -316.75408811

      MLFF:  cpu time      0.0202: real time      0.0227
     LOOP+:  cpu time      0.0202: real time      0.0227
 Finite differences progress:
  Degree of freedom: 116/126
  Displacement:        2/  2
  Total:             232/252
  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

 
 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
 


--------------------------------------- Ionic step      234  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.29723   -22.63335   -13.36869    -5.35676    -1.62914     0.25184
  in kB     -22.49649   -45.07044   -26.62145   -10.66707    -3.24415     0.50150
  external pressure =      -31.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.40 kB
  Total+kin.   -22.496     -45.070     -26.621     -10.667      -3.244       0.502
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.154307     -0.876165     -1.511148
     -3.22917      2.43406      9.31778        -1.878711     -5.816818     -0.824451
      1.30435     -2.44263      4.67861        -0.171437     -0.167275     -0.038126
      0.37187     -2.35379      5.20558        -0.244679      0.392664      0.449675
      1.29827     -2.43113      3.60230         0.154657      0.205962     -0.284706
      2.15768     -2.84909      5.19020         0.392624      0.129108      0.357725
     -5.12978     -1.65336      9.76418         0.017988     -0.032001      0.030005
     -4.28329     -3.29170      7.86731        -0.083091     -0.022413     -0.011143
     -3.41999     -0.78117      7.91444         0.226497     -1.035327     -0.543996
     -1.79607      0.15428      9.82600         1.197905     -0.696906      0.412298
     -1.74916      1.38561      2.46678        -0.039799      0.017556     -0.032742
     -1.70967      1.12952      7.37283         0.072981      0.097868      0.064660
     -1.03999      1.90162      4.93680        -0.203890      0.072180      0.105367
     -0.85112      3.56971      6.97328        -0.263457     -0.043915      0.312036
     -0.83506     -1.35652      7.85285        -0.349207      0.298989     -0.029650
     -0.61020     -1.07006     11.90730        -0.064984      0.046158      0.134387
     -3.58018      1.17288      9.17691         0.460222      7.797764      1.221953
      0.69625     -3.47497      7.74305         0.013741     -0.034274     -0.240658
      0.75016      5.64972      6.69801         0.021609     -0.008739     -0.000071
      0.78321      1.23474      3.10182        -0.430584      0.363396     -0.382221
      0.87286     -1.81622      9.84740        -0.119318     -0.046329      0.211628
      0.87921      1.55685      6.75592        -0.343772      0.280015      0.224046
      1.46883     -4.91815      9.84039         0.110671      0.090260     -0.109002
      1.81578     -1.11327      7.49732        -0.191390     -0.231275      0.586496
      1.86417     -0.43121      4.90400        -0.016308     -0.113963     -0.899273
      1.88458     -5.80665      7.37163         0.175637      0.144929     -0.029817
      2.01866     -1.26277     12.17390        -0.072871      0.083940      0.014928
      2.13396     -0.92664      2.36373         0.230374     -0.136747     -0.967081
      3.39190      1.19636      3.44257         0.679145      0.459598     -0.357423
      3.69668      0.91510      6.66566         0.279839      0.253897      0.124513
      4.52391      3.41849      6.99921         0.005989      0.024831      0.077832
     -4.68679     -1.74685      8.19835         0.432805      0.302264     -0.025255
     -1.93172     -0.21899      8.24223        -0.383309     -0.153781      0.134235
     -1.92472     -0.27409     11.38828         0.053327     -0.211402     -0.270055
     -0.74455      5.08303      6.42126         0.046846      0.504088     -0.154393
     -0.63884      2.01252      6.51893         0.577567     -0.328729     -0.378465
     -0.59933      2.04470      3.38672         0.402978     -0.125698     -0.052305
      0.65548     -1.91973      8.24279         0.504765      0.288268     -0.011616
      0.70662     -1.90958     11.46012         0.065861      0.001927     -0.385245
      0.88540     -4.96879      8.33274        -0.472755     -0.468481      0.319528
      2.05982      0.32184      3.37030        -0.404158     -1.043145      2.698968
      4.92677      1.90799      6.49569        -0.235999     -0.262278      0.058562
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75484915 eV

  ML energy  without entropy=     -316.75484915  ML energy(sigma->0) =     -316.75484915

      MLFF:  cpu time      0.0200: real time      0.0291
     LOOP+:  cpu time      0.0200: real time      0.0291
 Finite differences progress:
  Degree of freedom: 117/126
  Displacement:        1/  2
  Total:             233/252
  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

 
 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
 


--------------------------------------- Ionic step      235  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.68850   -22.86696   -12.53349    -5.39433    -1.70803     0.05352
  in kB     -23.27565   -45.53563   -24.95830   -10.74189    -3.40126     0.10658
  external pressure =      -31.26 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.26 kB
  Total+kin.   -23.276     -45.536     -24.958     -10.742      -3.401       0.107
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.146502     -0.860421     -1.522343
     -3.22917      2.43406      9.31778        -1.879688     -5.817843     -0.825240
      1.30435     -2.44263      4.67861        -0.170985     -0.167484     -0.041197
      0.37187     -2.35379      5.20558        -0.244736      0.392583      0.449811
      1.29827     -2.43113      3.60230         0.154929      0.205934     -0.285468
      2.15768     -2.84909      5.19020         0.392174      0.129256      0.358521
     -5.12978     -1.65336      9.76418         0.025375     -0.032280      0.048638
     -4.28329     -3.29170      7.86731        -0.070215     -0.041771     -0.008265
     -3.41999     -0.78117      7.91444         0.250876     -1.029476     -0.540201
     -1.79607      0.15428      9.82600         1.202581     -0.695383      0.399060
     -1.74916      1.38561      2.46678        -0.035718      0.009962     -0.032158
     -1.70967      1.12952      7.37283         0.077322      0.094219      0.065893
     -1.03999      1.90162      4.93680        -0.203081      0.069249      0.108392
     -0.85112      3.56971      6.97328        -0.263856     -0.047176      0.315469
     -0.83506     -1.35652      7.85285        -0.317812      0.285958     -0.006115
     -0.61020     -1.07006     11.90730         0.032499     -0.014427      0.038357
     -3.58018      1.17288      9.17691         0.461132      7.799846      1.222548
      0.69625     -3.47497      7.74305         0.013856     -0.004645     -0.217003
      0.75016      5.64972      6.69801         0.012532     -0.008849      0.000944
      0.78321      1.23474      3.10182        -0.427799      0.360913     -0.381849
      0.87286     -1.81622      9.84740        -0.069454     -0.016433     -0.292579
      0.87921      1.55685      6.75592        -0.343756      0.274040      0.226389
      1.46883     -4.91815      9.84039         0.114062      0.096321     -0.122269
      1.81578     -1.11327      7.49732        -0.207821     -0.247821      0.619435
      1.86417     -0.43121      4.90400        -0.017297     -0.114864     -0.894369
      1.88458     -5.80665      7.37163         0.168016      0.158170     -0.026051
      2.01866     -1.26277     12.17390        -0.216422      0.008182     -0.127206
      2.13396     -0.92664      2.36373         0.229208     -0.135241     -0.962567
      3.39190      1.19636      3.44257         0.681667      0.464916     -0.357282
      3.69668      0.91510      6.66566         0.273187      0.241461      0.124279
      4.52391      3.41849      6.99921         0.016624      0.133769     -0.018320
     -4.68679     -1.74685      8.19835         0.363826      0.307576     -0.064307
     -1.93172     -0.21899      8.24223        -0.417457     -0.141750      0.133147
     -1.92472     -0.27409     11.38828         0.068763     -0.224056     -0.254578
     -0.74455      5.08303      6.42126         0.045714      0.505930     -0.169191
     -0.63884      2.01252      6.51893         0.575936     -0.324209     -0.382336
     -0.59933      2.04470      3.38672         0.397995     -0.110286     -0.056194
      0.65548     -1.91973      8.24279         0.497323      0.285042     -0.162083
      0.70662     -1.90958     11.44012         0.093224      0.002582      0.547265
      0.88540     -4.96879      8.33274        -0.469258     -0.501621      0.316708
      2.05982      0.32184      3.37030        -0.405821     -1.044885      2.697203
      4.92677      1.90799      6.49569        -0.241145     -0.244985      0.077113
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75336676 eV

  ML energy  without entropy=     -316.75336676  ML energy(sigma->0) =     -316.75336676

      MLFF:  cpu time      0.0216: real time      0.0219
     LOOP+:  cpu time      0.0216: real time      0.0219
 Finite differences progress:
  Degree of freedom: 117/126
  Displacement:        2/  2
  Total:             234/252
  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

 
 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
 


--------------------------------------- Ionic step      236  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.70599   -22.80299   -12.73805    -5.60979    -1.56579     0.11430
  in kB     -23.31047   -45.40825   -25.36565   -11.17093    -3.11801     0.22761
  external pressure =      -31.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.36 kB
  Total+kin.   -23.310     -45.408     -25.366     -11.171      -3.118       0.228
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.150017     -0.867215     -1.523102
     -3.22917      2.43406      9.31778        -1.880766     -5.816573     -0.825545
      1.30435     -2.44263      4.67861        -0.169611     -0.160442     -0.041597
      0.37187     -2.35379      5.20558        -0.245092      0.392424      0.450007
      1.29827     -2.43113      3.60230         0.155207      0.206712     -0.285309
      2.15768     -2.84909      5.19020         0.392430      0.128926      0.357876
     -5.12978     -1.65336      9.76418         0.022778     -0.032611      0.037833
     -4.28329     -3.29170      7.86731        -0.078855     -0.030194     -0.010492
     -3.41999     -0.78117      7.91444         0.238629     -1.031776     -0.541029
     -1.79607      0.15428      9.82600         1.199082     -0.692095      0.420044
     -1.74916      1.38561      2.46678        -0.042229      0.014663     -0.038290
     -1.70967      1.12952      7.37283         0.074729      0.096323      0.066347
     -1.03999      1.90162      4.93680        -0.205912      0.071500      0.107786
     -0.85112      3.56971      6.97328        -0.262761     -0.046943      0.313419
     -0.83506     -1.35652      7.85285        -0.333939      0.294154     -0.016747
     -0.61020     -1.07006     11.90730        -0.024293      0.025460      0.089311
     -3.58018      1.17288      9.17691         0.460861      7.799247      1.221953
      0.69625     -3.47497      7.74305         0.045934     -0.045324     -0.218148
      0.75016      5.64972      6.69801         0.028490      0.001137      0.001605
      0.78321      1.23474      3.10182        -0.447667      0.364773     -0.382978
      0.87286     -1.81622      9.84740        -0.094895     -0.030894     -0.028183
      0.87921      1.55685      6.75592        -0.344820      0.277807      0.227190
      1.46883     -4.91815      9.84039         0.172809      0.094945     -0.039232
      1.81578     -1.11327      7.49732        -0.197006     -0.237578      0.603846
      1.86417     -0.43121      4.90400        -0.025678     -0.127919     -0.883760
      1.88458     -5.80665      7.37163         0.289262      0.078589     -0.110754
      2.01866     -1.26277     12.17390        -0.147389      0.045892     -0.056557
      2.13396     -0.92664      2.36373         0.225609     -0.151617     -0.973022
      3.39190      1.19636      3.44257         0.857193      0.532022     -0.357916
      3.69668      0.91510      6.66566         0.284604      0.251857      0.123967
      4.52391      3.41849      6.99921         0.013882      0.075736      0.025186
     -4.68679     -1.74685      8.19835         0.399479      0.304415     -0.043890
     -1.93172     -0.21899      8.24223        -0.399275     -0.150511      0.127083
     -1.92472     -0.27409     11.38828         0.064843     -0.251331     -0.285262
     -0.74455      5.08303      6.42126         0.037072      0.511194     -0.155394
     -0.63884      2.01252      6.51893         0.577923     -0.326475     -0.381370
     -0.59933      2.04470      3.38672         0.413320     -0.122998     -0.052580
      0.65548     -1.91973      8.24279         0.498273      0.279473     -0.089119
      0.70662     -1.90958     11.45012         0.086461      0.001384      0.068902
      0.89540     -4.96879      8.33274        -0.890712     -0.458938      0.320465
      2.05982      0.32184      3.37030        -0.348697     -1.009951      2.694718
      4.92677      1.90799      6.49569        -0.249257     -0.257251      0.082738
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.74962242 eV

  ML energy  without entropy=     -316.74962242  ML energy(sigma->0) =     -316.74962242

      MLFF:  cpu time      0.0199: real time      0.0425
     LOOP+:  cpu time      0.0199: real time      0.0425
 Finite differences progress:
  Degree of freedom: 118/126
  Displacement:        1/  2
  Total:             235/252
  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

 
 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
 


--------------------------------------- Ionic step      237  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.27213   -22.69169   -13.17965    -5.13550    -1.76567     0.18942
  in kB     -22.44651   -45.18661   -26.24501   -10.22646    -3.51604     0.37719
  external pressure =      -31.29 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.29 kB
  Total+kin.   -22.447     -45.187     -26.245     -10.226      -3.516       0.377
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.150866     -0.869516     -1.510213
     -3.22917      2.43406      9.31778        -1.877626     -5.818083     -0.824138
      1.30435     -2.44263      4.67861        -0.172846     -0.174386     -0.037689
      0.37187     -2.35379      5.20558        -0.244311      0.392828      0.449479
      1.29827     -2.43113      3.60230         0.154393      0.205198     -0.284855
      2.15768     -2.84909      5.19020         0.392369      0.129443      0.358360
     -5.12978     -1.65336      9.76418         0.020585     -0.031639      0.040838
     -4.28329     -3.29170      7.86731        -0.074431     -0.034007     -0.008945
     -3.41999     -0.78117      7.91444         0.238637     -1.033027     -0.543183
     -1.79607      0.15428      9.82600         1.201353     -0.700169      0.391418
     -1.74916      1.38561      2.46678        -0.033282      0.012870     -0.026561
     -1.70967      1.12952      7.37283         0.075551      0.095808      0.064195
     -1.03999      1.90162      4.93680        -0.201038      0.069924      0.105941
     -0.85112      3.56971      6.97328        -0.264554     -0.044115      0.314098
     -0.83506     -1.35652      7.85285        -0.333326      0.290921     -0.019169
     -0.61020     -1.07006     11.90730        -0.008331      0.006347      0.084411
     -3.58018      1.17288      9.17691         0.460506      7.798383      1.222587
      0.69625     -3.47497      7.74305        -0.017990      0.004807     -0.239200
      0.75016      5.64972      6.69801         0.005724     -0.018664     -0.000701
      0.78321      1.23474      3.10182        -0.410547      0.359532     -0.381093
      0.87286     -1.81622      9.84740        -0.095891     -0.032927     -0.034920
      0.87921      1.55685      6.75592        -0.342708      0.276284      0.223203
      1.46883     -4.91815      9.84039         0.051242      0.091495     -0.190908
      1.81578     -1.11327      7.49732        -0.202098     -0.241374      0.601902
      1.86417     -0.43121      4.90400        -0.007808     -0.100789     -0.910033
      1.88458     -5.80665      7.37163         0.056703      0.220815      0.050966
      2.01866     -1.26277     12.17390        -0.143921      0.045275     -0.055582
      2.13396     -0.92664      2.36373         0.234044     -0.120232     -0.956559
      3.39190      1.19636      3.44257         0.492418      0.385998     -0.356687
      3.69668      0.91510      6.66566         0.268412      0.243563      0.124813
      4.52391      3.41849      6.99921         0.008698      0.082715      0.035263
     -4.68679     -1.74685      8.19835         0.397022      0.305378     -0.045614
     -1.93172     -0.21899      8.24223        -0.401275     -0.145155      0.140268
     -1.92472     -0.27409     11.38828         0.057269     -0.184252     -0.239649
     -0.74455      5.08303      6.42126         0.055511      0.498716     -0.168246
     -0.63884      2.01252      6.51893         0.575581     -0.326482     -0.379410
     -0.59933      2.04470      3.38672         0.387542     -0.112926     -0.055916
      0.65548     -1.91973      8.24279         0.503859      0.293760     -0.083286
      0.70662     -1.90958     11.45012         0.076995      0.005295      0.072399
      0.87540     -4.96879      8.33274        -0.041688     -0.498942      0.318106
      2.05982      0.32184      3.37030        -0.462074     -1.078643      2.701462
      4.92677      1.90799      6.49569        -0.227806     -0.250028      0.052849
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75901069 eV

  ML energy  without entropy=     -316.75901069  ML energy(sigma->0) =     -316.75901069

      MLFF:  cpu time      0.0217: real time      0.0220
     LOOP+:  cpu time      0.0217: real time      0.0220
 Finite differences progress:
  Degree of freedom: 118/126
  Displacement:        2/  2
  Total:             236/252
  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

 
 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
 


--------------------------------------- Ionic step      238  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.73631   -22.48111   -12.98789    -5.43159    -1.88541     0.25357
  in kB     -23.37086   -44.76728   -25.86315   -10.81607    -3.75447     0.50494
  external pressure =      -31.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.33 kB
  Total+kin.   -23.371     -44.767     -25.863     -10.816      -3.754       0.505
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.145520     -0.859492     -1.525430
     -3.22917      2.43406      9.31778        -1.878989     -5.819619     -0.826194
      1.30435     -2.44263      4.67861        -0.169527     -0.163695     -0.042129
      0.37187     -2.35379      5.20558        -0.244907      0.393403      0.449149
      1.29827     -2.43113      3.60230         0.155083      0.206533     -0.285514
      2.15768     -2.84909      5.19020         0.392696      0.129434      0.357603
     -5.12978     -1.65336      9.76418         0.020337     -0.033545      0.036123
     -4.28329     -3.29170      7.86731        -0.076679     -0.031316     -0.010335
     -3.41999     -0.78117      7.91444         0.240362     -1.033643     -0.543801
     -1.79607      0.15428      9.82600         1.203303     -0.700622      0.391056
     -1.74916      1.38561      2.46678        -0.039116      0.014727     -0.034106
     -1.70967      1.12952      7.37283         0.076509      0.093987      0.064652
     -1.03999      1.90162      4.93680        -0.204377      0.071036      0.107392
     -0.85112      3.56971      6.97328        -0.264416     -0.048664      0.313603
     -0.83506     -1.35652      7.85285        -0.318912      0.275157     -0.018997
     -0.61020     -1.07006     11.90730        -0.006134      0.006653      0.081855
     -3.58018      1.17288      9.17691         0.460730      7.800010      1.222247
      0.69625     -3.47497      7.74305        -0.012340      0.214010     -0.310287
      0.75016      5.64972      6.69801         0.011134     -0.019587     -0.004799
      0.78321      1.23474      3.10182        -0.440435      0.364138     -0.382849
      0.87286     -1.81622      9.84740        -0.094652     -0.042799     -0.052874
      0.87921      1.55685      6.75592        -0.344138      0.275016      0.226830
      1.46883     -4.91815      9.84039         0.113371      0.125700     -0.112354
      1.81578     -1.11327      7.49732        -0.208372     -0.258271      0.609267
      1.86417     -0.43121      4.90400        -0.021902     -0.122350     -0.887901
      1.88458     -5.80665      7.37163         0.099476      0.239921      0.039326
      2.01866     -1.26277     12.17390        -0.145349      0.044392     -0.058569
      2.13396     -0.92664      2.36373         0.226574     -0.141850     -0.966696
      3.39190      1.19636      3.44257         0.753200      0.527601     -0.356254
      3.69668      0.91510      6.66566         0.277091      0.248770      0.126859
      4.52391      3.41849      6.99921         0.011421      0.080458      0.029024
     -4.68679     -1.74685      8.19835         0.397989      0.305607     -0.042651
     -1.93172     -0.21899      8.24223        -0.410427     -0.138097      0.143023
     -1.92472     -0.27409     11.38828         0.046281     -0.182181     -0.232489
     -0.74455      5.08303      6.42126         0.052572      0.514074     -0.156141
     -0.63884      2.01252      6.51893         0.576640     -0.324838     -0.380800
     -0.59933      2.04470      3.38672         0.404823     -0.121624     -0.054651
      0.65548     -1.91973      8.24279         0.497834      0.361455     -0.078401
      0.70662     -1.90958     11.45012         0.073689      0.009233      0.087310
      0.88540     -4.95879      8.33274        -0.449838     -0.974531      0.314740
      2.05982      0.32184      3.37030        -0.374780     -1.026649      2.695596
      4.92677      1.90799      6.49569        -0.240306     -0.257943      0.068569
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.74915252 eV

  ML energy  without entropy=     -316.74915252  ML energy(sigma->0) =     -316.74915252

      MLFF:  cpu time      0.0201: real time      0.0234
     LOOP+:  cpu time      0.0201: real time      0.0234
 Finite differences progress:
  Degree of freedom: 119/126
  Displacement:        1/  2
  Total:             237/252
  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

 
 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
 


--------------------------------------- Ionic step      239  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.24669   -23.00822   -12.93163    -5.32430    -1.45773     0.05125
  in kB     -22.39586   -45.81692   -25.75112   -10.60243    -2.90281     0.10206
  external pressure =      -31.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.32 kB
  Total+kin.   -22.396     -45.817     -25.751     -10.602      -2.903       0.102
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.155307     -0.877099     -1.508030
     -3.22917      2.43406      9.31778        -1.879410     -5.815050     -0.823493
      1.30435     -2.44263      4.67861        -0.172900     -0.171069     -0.037176
      0.37187     -2.35379      5.20558        -0.244502      0.391844      0.450335
      1.29827     -2.43113      3.60230         0.154510      0.205373     -0.284644
      2.15768     -2.84909      5.19020         0.392099      0.128935      0.358636
     -5.12978     -1.65336      9.76418         0.023041     -0.030716      0.042543
     -4.28329     -3.29170      7.86731        -0.076622     -0.032851     -0.009099
     -3.41999     -0.78117      7.91444         0.236946     -1.031170     -0.540404
     -1.79607      0.15428      9.82600         1.197152     -0.691672      0.420393
     -1.74916      1.38561      2.46678        -0.036426      0.012812     -0.030758
     -1.70967      1.12952      7.37283         0.073786      0.098101      0.065905
     -1.03999      1.90162      4.93680        -0.202595      0.070396      0.106362
     -0.85112      3.56971      6.97328        -0.262888     -0.042391      0.313910
     -0.83506     -1.35652      7.85285        -0.348144      0.309710     -0.016903
     -0.61020     -1.07006     11.90730        -0.026479      0.025132      0.091829
     -3.58018      1.17288      9.17691         0.460647      7.797622      1.222284
      0.69625     -3.47497      7.74305         0.037923     -0.239570     -0.153648
      0.75016      5.64972      6.69801         0.023128      0.002050      0.005718
      0.78321      1.23474      3.10182        -0.417950      0.360182     -0.381227
      0.87286     -1.81622      9.84740        -0.096146     -0.021159     -0.010577
      0.87921      1.55685      6.75592        -0.343388      0.279050      0.223586
      1.46883     -4.91815      9.84039         0.110806      0.060802     -0.120455
      1.81578     -1.11327      7.49732        -0.190856     -0.220960      0.596566
      1.86417     -0.43121      4.90400        -0.011674     -0.106505     -0.905739
      1.88458     -5.80665      7.37163         0.246816      0.062286     -0.097817
      2.01866     -1.26277     12.17390        -0.145992      0.046765     -0.053611
      2.13396     -0.92664      2.36373         0.233053     -0.130138     -0.962950
      3.39190      1.19636      3.44257         0.605498      0.396851     -0.358524
      3.69668      0.91510      6.66566         0.275905      0.246603      0.121996
      4.52391      3.41849      6.99921         0.011156      0.078042      0.031414
     -4.68679     -1.74685      8.19835         0.398504      0.304178     -0.046851
     -1.93172     -0.21899      8.24223        -0.390242     -0.157469      0.124346
     -1.92472     -0.27409     11.38828         0.075919     -0.253290     -0.292489
     -0.74455      5.08303      6.42126         0.039905      0.495874     -0.167463
     -0.63884      2.01252      6.51893         0.576863     -0.328116     -0.379996
     -0.59933      2.04470      3.38672         0.396124     -0.114359     -0.053865
      0.65548     -1.91973      8.24279         0.504175      0.212515     -0.094009
      0.70662     -1.90958     11.45012         0.089771     -0.002566      0.054170
      0.88540     -4.97879      8.33274        -0.489948     -0.008209      0.332252
      2.05982      0.32184      3.37030        -0.435482     -1.061413      2.700553
      4.92677      1.90799      6.49569        -0.236777     -0.249351      0.066931
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75889408 eV

  ML energy  without entropy=     -316.75889408  ML energy(sigma->0) =     -316.75889408

      MLFF:  cpu time      0.0201: real time      0.0258
     LOOP+:  cpu time      0.0201: real time      0.0258
 Finite differences progress:
  Degree of freedom: 119/126
  Displacement:        2/  2
  Total:             238/252
  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

 
 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
 


--------------------------------------- Ionic step      240  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.53378   -22.96011   -12.67727    -5.27254    -1.70651     0.36847
  in kB     -22.96754   -45.72113   -25.24462   -10.49935    -3.39823     0.73374
  external pressure =      -31.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.31 kB
  Total+kin.   -22.968     -45.721     -25.245     -10.499      -3.398       0.734
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.161332     -0.874800     -1.515433
     -3.22917      2.43406      9.31778        -1.878339     -5.817064     -0.818499
      1.30435     -2.44263      4.67861        -0.171924     -0.171073     -0.039879
      0.37187     -2.35379      5.20558        -0.244420      0.391265      0.450735
      1.29827     -2.43113      3.60230         0.154567      0.205110     -0.284582
      2.15768     -2.84909      5.19020         0.391586      0.128767      0.358918
     -5.12978     -1.65336      9.76418         0.020328     -0.033104      0.037716
     -4.28329     -3.29170      7.86731        -0.079122     -0.034075     -0.011190
     -3.41999     -0.78117      7.91444         0.237123     -1.032962     -0.543852
     -1.79607      0.15428      9.82600         1.201608     -0.699507      0.394594
     -1.74916      1.38561      2.46678        -0.047381      0.014948     -0.049434
     -1.70967      1.12952      7.37283         0.075340      0.096924      0.063407
     -1.03999      1.90162      4.93680        -0.204263      0.070638      0.104357
     -0.85112      3.56971      6.97328        -0.264126     -0.047052      0.313620
     -0.83506     -1.35652      7.85285        -0.337440      0.297419     -0.018459
     -0.61020     -1.07006     11.90730        -0.004982      0.002639      0.085338
     -3.58018      1.17288      9.17691         0.460655      7.799958      1.221575
      0.69625     -3.47497      7.74305         0.023970     -0.096008     -0.165538
      0.75016      5.64972      6.69801         0.008981     -0.020254     -0.002130
      0.78321      1.23474      3.10182        -0.430993      0.362572     -0.382760
      0.87286     -1.81622      9.84740        -0.092804     -0.033638     -0.023380
      0.87921      1.55685      6.75592        -0.340549      0.277316      0.224458
      1.46883     -4.91815      9.84039         0.196224      0.098860      0.120323
      1.81578     -1.11327      7.49732        -0.195274     -0.231676      0.601448
      1.86417     -0.43121      4.90400        -0.015801     -0.112705     -0.894491
      1.88458     -5.80665      7.37163         0.090450      0.216694      0.078214
      2.01866     -1.26277     12.17390        -0.145951      0.042428     -0.056986
      2.13396     -0.92664      2.36373         0.229363     -0.134198     -0.963575
      3.39190      1.19636      3.44257         0.680692      0.463109     -0.326462
      3.69668      0.91510      6.66566         0.292175      0.257178      0.112003
      4.52391      3.41849      6.99921         0.015948      0.063263      0.017868
     -4.68679     -1.74685      8.19835         0.399847      0.306784     -0.042644
     -1.93172     -0.21899      8.24223        -0.398292     -0.148186      0.141239
     -1.92472     -0.27409     11.38828         0.048986     -0.179832     -0.237892
     -0.74455      5.08303      6.42126         0.053217      0.509376     -0.161047
     -0.63884      2.01252      6.51893         0.575754     -0.326190     -0.379358
     -0.59933      2.04470      3.38672         0.411635     -0.115514     -0.044882
      0.65548     -1.91973      8.24279         0.499376      0.272130     -0.096334
      0.70662     -1.90958     11.45012         0.074730      0.023681      0.072071
      0.88540     -4.96879      8.34274        -0.475723     -0.493192     -0.178984
      2.05982      0.32184      3.37030        -0.404539     -1.044587      2.697367
      4.92677      1.90799      6.49569        -0.249300     -0.255439      0.142541
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75714597 eV

  ML energy  without entropy=     -316.75714597  ML energy(sigma->0) =     -316.75714597

      MLFF:  cpu time      0.0206: real time      0.0220
     LOOP+:  cpu time      0.0206: real time      0.0220
 Finite differences progress:
  Degree of freedom: 120/126
  Displacement:        1/  2
  Total:             239/252
  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

 
 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
 


--------------------------------------- Ionic step      241  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.45037   -22.53737   -13.23174    -5.48433    -1.62640    -0.05504
  in kB     -22.80144   -44.87930   -26.34874   -10.92109    -3.23869    -0.10960
  external pressure =      -31.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.34 kB
  Total+kin.   -22.801     -44.879     -26.349     -10.921      -3.239      -0.110
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.139647     -0.861959     -1.517973
     -3.22917      2.43406      9.31778        -1.880059     -5.817524     -0.831246
      1.30435     -2.44263      4.67861        -0.170509     -0.163676     -0.039428
      0.37187     -2.35379      5.20558        -0.244994      0.393955      0.448758
      1.29827     -2.43113      3.60230         0.155028      0.206803     -0.285588
      2.15768     -2.84909      5.19020         0.393214      0.129582      0.357310
     -5.12978     -1.65336      9.76418         0.023045     -0.031161      0.040924
     -4.28329     -3.29170      7.86731        -0.074230     -0.030116     -0.008276
     -3.41999     -0.78117      7.91444         0.240151     -1.031849     -0.540358
     -1.79607      0.15428      9.82600         1.198836     -0.692754      0.416881
     -1.74916      1.38561      2.46678        -0.028299      0.012601     -0.015604
     -1.70967      1.12952      7.37283         0.074941      0.095200      0.067139
     -1.03999      1.90162      4.93680        -0.202731      0.070799      0.109359
     -0.85112      3.56971      6.97328        -0.263177     -0.044033      0.313888
     -0.83506     -1.35652      7.85285        -0.329808      0.287656     -0.017442
     -0.61020     -1.07006     11.90730        -0.027610      0.029116      0.088365
     -3.58018      1.17288      9.17691         0.460705      7.797688      1.222985
      0.69625     -3.47497      7.74305         0.003635      0.057957     -0.291558
      0.75016      5.64972      6.69801         0.025289      0.002671      0.003001
      0.78321      1.23474      3.10182        -0.427511      0.361758     -0.381334
      0.87286     -1.81622      9.84740        -0.097965     -0.030288     -0.039747
      0.87921      1.55685      6.75592        -0.346954      0.276782      0.225959
      1.46883     -4.91815      9.84039         0.034678      0.088207     -0.337399
      1.81578     -1.11327      7.49732        -0.203836     -0.247308      0.604331
      1.86417     -0.43121      4.90400        -0.017803     -0.116167     -0.899124
      1.88458     -5.80665      7.37163         0.256930      0.083196     -0.136040
      2.01866     -1.26277     12.17390        -0.145390      0.048694     -0.055177
      2.13396     -0.92664      2.36373         0.230221     -0.137852     -0.966096
      3.39190      1.19636      3.44257         0.681585      0.462039     -0.388105
      3.69668      0.91510      6.66566         0.261120      0.238394      0.136702
      4.52391      3.41849      6.99921         0.006696      0.094970      0.042419
     -4.68679     -1.74685      8.19835         0.396664      0.303022     -0.046841
     -1.93172     -0.21899      8.24223        -0.402267     -0.147493      0.126094
     -1.92472     -0.27409     11.38828         0.073197     -0.255775     -0.286824
     -0.74455      5.08303      6.42126         0.039279      0.500634     -0.162508
     -0.63884      2.01252      6.51893         0.577767     -0.326767     -0.381446
     -0.59933      2.04470      3.38672         0.389468     -0.120457     -0.063524
      0.65548     -1.91973      8.24279         0.502722      0.301114     -0.076136
      0.70662     -1.90958     11.45012         0.088707     -0.016808      0.069251
      0.88540     -4.96879      8.32274        -0.477975     -0.475569      0.801848
      2.05982      0.32184      3.37030        -0.405337     -1.043393      2.698787
      4.92677      1.90799      6.49569        -0.227775     -0.251890     -0.006224
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75082814 eV

  ML energy  without entropy=     -316.75082814  ML energy(sigma->0) =     -316.75082814

      MLFF:  cpu time      0.0197: real time      0.0309
     LOOP+:  cpu time      0.0197: real time      0.0309
 Finite differences progress:
  Degree of freedom: 120/126
  Displacement:        2/  2
  Total:             240/252
  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

 
 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
 


--------------------------------------- Ionic step      242  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.46607   -22.72850   -12.95652    -4.97837    -1.58290     0.12704
  in kB     -22.83271   -45.25991   -25.80069    -9.91358    -3.15207     0.25298
  external pressure =      -31.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.30 kB
  Total+kin.   -22.833     -45.260     -25.801      -9.914      -3.152       0.253
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.155876     -0.869296     -1.516604
     -3.22917      2.43406      9.31778        -1.879646     -5.818463     -0.825989
      1.30435     -2.44263      4.67861        -0.167890     -0.163956     -0.040886
      0.37187     -2.35379      5.20558        -0.244546      0.393989      0.449942
      1.29827     -2.43113      3.60230         0.153980      0.208740     -0.284857
      2.15768     -2.84909      5.19020         0.391482      0.129342      0.358156
     -5.12978     -1.65336      9.76418         0.021468     -0.029508      0.042884
     -4.28329     -3.29170      7.86731        -0.083271     -0.012911     -0.010637
     -3.41999     -0.78117      7.91444         0.238775     -1.030723     -0.541245
     -1.79607      0.15428      9.82600         1.198747     -0.696025      0.409297
     -1.74916      1.38561      2.46678        -0.055304      0.016176     -0.040906
     -1.70967      1.12952      7.37283         0.074209      0.096073      0.067499
     -1.03999      1.90162      4.93680        -0.212983      0.075638      0.121853
     -0.85112      3.56971      6.97328        -0.263354     -0.042362      0.316615
     -0.83506     -1.35652      7.85285        -0.332622      0.290765     -0.017110
     -0.61020     -1.07006     11.90730        -0.019312      0.017619      0.087201
     -3.58018      1.17288      9.17691         0.460687      7.797576      1.223189
      0.69625     -3.47497      7.74305         0.007142     -0.037303     -0.225417
      0.75016      5.64972      6.69801         0.015295     -0.005226      0.004681
      0.78321      1.23474      3.10182        -0.229312      0.237711     -0.342464
      0.87286     -1.81622      9.84740        -0.095644     -0.033932     -0.032708
      0.87921      1.55685      6.75592        -0.342934      0.278314      0.229061
      1.46883     -4.91815      9.84039         0.101027      0.089072     -0.130569
      1.81578     -1.11327      7.49732        -0.200069     -0.242073      0.604653
      1.86417     -0.43121      4.90400         0.022613     -0.112059     -0.905324
      1.88458     -5.80665      7.37163         0.158036      0.154547     -0.020444
      2.01866     -1.26277     12.17390        -0.146605      0.047169     -0.056273
      2.13396     -0.92664      2.36373         0.258763     -0.144528     -0.973074
      3.39190      1.19636      3.44257         0.898657      0.590662     -0.348981
      3.69668      0.91510      6.66566         0.276341      0.247842      0.119239
      4.52391      3.41849      6.99921         0.009389      0.079055      0.027662
     -4.68679     -1.74685      8.19835         0.400248      0.293947     -0.048638
     -1.93172     -0.21899      8.24223        -0.399961     -0.147575      0.131597
     -1.92472     -0.27409     11.38828         0.070648     -0.223297     -0.271021
     -0.74455      5.08303      6.42126         0.047169      0.491212     -0.173670
     -0.63884      2.01252      6.51893         0.577607     -0.331184     -0.392901
     -0.59933      2.04470      3.38672         0.455271     -0.151561     -0.059426
      0.65548     -1.91973      8.24279         0.500459      0.297830     -0.085722
      0.70662     -1.90958     11.45012         0.083309      0.003244      0.071506
      0.88540     -4.96879      8.33274        -0.413936     -0.454271      0.318530
      2.06982      0.32184      3.37030        -0.951114     -1.036549      2.674931
      4.92677      1.90799      6.49569        -0.226946     -0.253719      0.086370
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.74966008 eV

  ML energy  without entropy=     -316.74966008  ML energy(sigma->0) =     -316.74966008

      MLFF:  cpu time      0.0198: real time      0.1056
     LOOP+:  cpu time      0.0198: real time      0.1056
 Finite differences progress:
  Degree of freedom: 121/126
  Displacement:        1/  2
  Total:             241/252
  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

 
 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
 


--------------------------------------- Ionic step      243  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.50854   -22.75930   -12.96929    -5.77284    -1.75504     0.18398
  in kB     -22.91729   -45.32124   -25.82613   -11.49561    -3.49486     0.36636
  external pressure =      -31.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.35 kB
  Total+kin.   -22.917     -45.321     -25.826     -11.496      -3.495       0.366
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.145033     -0.867403     -1.516819
     -3.22917      2.43406      9.31778        -1.878754     -5.816227     -0.823714
      1.30435     -2.44263      4.67861        -0.174542     -0.170850     -0.038281
      0.37187     -2.35379      5.20558        -0.244849      0.391282      0.449511
      1.29827     -2.43113      3.60230         0.155622      0.203071     -0.285345
      2.15768     -2.84909      5.19020         0.393313      0.129068      0.358038
     -5.12978     -1.65336      9.76418         0.021928     -0.034774      0.035685
     -4.28329     -3.29170      7.86731        -0.069988     -0.051395     -0.008780
     -3.41999     -0.78117      7.91444         0.238500     -1.034096     -0.542971
     -1.79607      0.15428      9.82600         1.201700     -0.696240      0.402196
     -1.74916      1.38561      2.46678        -0.020152      0.011348     -0.023980
     -1.70967      1.12952      7.37283         0.076081      0.096056      0.063020
     -1.03999      1.90162      4.93680        -0.193886      0.065731      0.091734
     -0.85112      3.56971      6.97328        -0.263931     -0.048802      0.310879
     -0.83506     -1.35652      7.85285        -0.334578      0.294234     -0.018815
     -0.61020     -1.07006     11.90730        -0.013335      0.014207      0.086508
     -3.58018      1.17288      9.17691         0.460671      7.800060      1.221328
      0.69625     -3.47497      7.74305         0.020386     -0.001945     -0.232382
      0.75016      5.64972      6.69801         0.018963     -0.012241     -0.003722
      0.78321      1.23474      3.10182        -0.637335      0.494541     -0.423876
      0.87286     -1.81622      9.84740        -0.095151     -0.029983     -0.030509
      0.87921      1.55685      6.75592        -0.344617      0.275773      0.221285
      1.46883     -4.91815      9.84039         0.123596      0.097372     -0.100700
      1.81578     -1.11327      7.49732        -0.199093     -0.236981      0.601154
      1.86417     -0.43121      4.90400        -0.055933     -0.116097     -0.889631
      1.88458     -5.80665      7.37163         0.185478      0.148448     -0.035361
      2.01866     -1.26277     12.17390        -0.144700      0.043971     -0.055874
      2.13396     -0.92664      2.36373         0.200630     -0.125954     -0.955648
      3.39190      1.19636      3.44257         0.472042      0.342010     -0.365129
      3.69668      0.91510      6.66566         0.276786      0.247625      0.129458
      4.52391      3.41849      6.99921         0.013239      0.079314      0.032744
     -4.68679     -1.74685      8.19835         0.396228      0.315904     -0.040820
     -1.93172     -0.21899      8.24223        -0.400636     -0.148053      0.135765
     -1.92472     -0.27409     11.38828         0.051469     -0.212213     -0.253794
     -0.74455      5.08303      6.42126         0.045218      0.518742     -0.149913
     -0.63884      2.01252      6.51893         0.575894     -0.321713     -0.367766
     -0.59933      2.04470      3.38672         0.345066     -0.083803     -0.049060
      0.65548     -1.91973      8.24279         0.501678      0.275575     -0.086651
      0.70662     -1.90958     11.45012         0.080154      0.003489      0.069843
      0.88540     -4.96879      8.33274        -0.527315     -0.514972      0.317734
      2.04982      0.32184      3.37030         0.139417     -1.070513      2.723332
      4.92677      1.90799      6.49569        -0.250229     -0.253563      0.049326
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75776557 eV

  ML energy  without entropy=     -316.75776557  ML energy(sigma->0) =     -316.75776557

      MLFF:  cpu time      0.0195: real time      0.0964
     LOOP+:  cpu time      0.0195: real time      0.0964
 Finite differences progress:
  Degree of freedom: 121/126
  Displacement:        2/  2
  Total:             242/252
  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

 
 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
 


--------------------------------------- Ionic step      244  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.08590   -22.83970   -13.14382    -5.38128    -1.81192     0.24378
  in kB     -22.07567   -45.48135   -26.17366   -10.71590    -3.60812     0.48544
  external pressure =      -31.24 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.24 kB
  Total+kin.   -22.076     -45.481     -26.174     -10.716      -3.608       0.485
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.151664     -0.875760     -1.519554
     -3.22917      2.43406      9.31778        -1.880166     -5.821183     -0.826163
      1.30435     -2.44263      4.67861        -0.167670     -0.156146     -0.041870
      0.37187     -2.35379      5.20558        -0.243439      0.393282      0.450116
      1.29827     -2.43113      3.60230         0.157502      0.214356     -0.289196
      2.15768     -2.84909      5.19020         0.391760      0.130198      0.357787
     -5.12978     -1.65336      9.76418         0.025795     -0.038078      0.019201
     -4.28329     -3.29170      7.86731        -0.071784     -0.043468     -0.010767
     -3.41999     -0.78117      7.91444         0.239281     -1.033511     -0.543980
     -1.79607      0.15428      9.82600         1.201499     -0.694825      0.405288
     -1.74916      1.38561      2.46678        -0.024833      0.013572     -0.028337
     -1.70967      1.12952      7.37283         0.075308      0.094053      0.064564
     -1.03999      1.90162      4.93680        -0.196472      0.066533      0.094698
     -0.85112      3.56971      6.97328        -0.258475     -0.063075      0.309307
     -0.83506     -1.35652      7.85285        -0.333494      0.290123     -0.017865
     -0.61020     -1.07006     11.90730        -0.015182      0.016558      0.087051
     -3.58018      1.17288      9.17691         0.460979      7.799468      1.221967
      0.69625     -3.47497      7.74305         0.009836     -0.028427     -0.227691
      0.75016      5.64972      6.69801         0.035852     -0.005349     -0.001837
      0.78321      1.23474      3.10182        -0.559885      0.480400     -0.411293
      0.87286     -1.81622      9.84740        -0.095583     -0.033434     -0.032441
      0.87921      1.55685      6.75592        -0.343572      0.279062      0.224432
      1.46883     -4.91815      9.84039         0.106318      0.090383     -0.122324
      1.81578     -1.11327      7.49732        -0.201089     -0.242195      0.607780
      1.86417     -0.43121      4.90400        -0.013228     -0.061738     -0.927972
      1.88458     -5.80665      7.37163         0.161896      0.155615     -0.021161
      2.01866     -1.26277     12.17390        -0.145177      0.044178     -0.057359
      2.13396     -0.92664      2.36373         0.220574      0.042874     -0.836713
      3.39190      1.19636      3.44257         0.807745      0.571409     -0.350028
      3.69668      0.91510      6.66566         0.280302      0.251397      0.124184
      4.52391      3.41849      6.99921         0.012469      0.077512      0.029078
     -4.68679     -1.74685      8.19835         0.394812      0.313357     -0.034737
     -1.93172     -0.21899      8.24223        -0.400841     -0.146431      0.134406
     -1.92472     -0.27409     11.38828         0.055917     -0.227528     -0.265524
     -0.74455      5.08303      6.42126         0.012644      0.537351     -0.126937
     -0.63884      2.01252      6.51893         0.574311     -0.315817     -0.371062
     -0.59933      2.04470      3.38672         0.362305     -0.095765     -0.049636
      0.65548     -1.91973      8.24279         0.502397      0.294463     -0.086439
      0.70662     -1.90958     11.45012         0.081510      0.004873      0.071541
      0.88540     -4.96879      8.33274        -0.436497     -0.467506      0.317535
      2.05982      0.33184      3.37030        -0.387982     -1.558103      2.610942
      4.92677      1.90799      6.49569        -0.243978     -0.252678      0.071006
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.74342457 eV

  ML energy  without entropy=     -316.74342457  ML energy(sigma->0) =     -316.74342457

      MLFF:  cpu time      0.0196: real time      0.0285
     LOOP+:  cpu time      0.0196: real time      0.0285
 Finite differences progress:
  Degree of freedom: 122/126
  Displacement:        1/  2
  Total:             243/252
  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

 
 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
 


--------------------------------------- Ionic step      245  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.88975   -22.65902   -12.76998    -5.37210    -1.51795     0.06408
  in kB     -23.67641   -45.12155   -25.42924   -10.69762    -3.02274     0.12760
  external pressure =      -31.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.41 kB
  Total+kin.   -23.676     -45.122     -25.429     -10.698      -3.023       0.128
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.149218     -0.860902     -1.513810
     -3.22917      2.43406      9.31778        -1.878232     -5.813499     -0.823509
      1.30435     -2.44263      4.67861        -0.174829     -0.178841     -0.037162
      0.37187     -2.35379      5.20558        -0.245921      0.391998      0.449271
      1.29827     -2.43113      3.60230         0.151944      0.197137     -0.280957
      2.15768     -2.84909      5.19020         0.393010      0.128230      0.358373
     -5.12978     -1.65336      9.76418         0.017555     -0.026145      0.059569
     -4.28329     -3.29170      7.86731        -0.081477     -0.020754     -0.008639
     -3.41999     -0.78117      7.91444         0.237981     -1.031302     -0.540220
     -1.79607      0.15428      9.82600         1.198935     -0.697458      0.406176
     -1.74916      1.38561      2.46678        -0.050698      0.013960     -0.036572
     -1.70967      1.12952      7.37283         0.074984      0.098085      0.065964
     -1.03999      1.90162      4.93680        -0.210464      0.074894      0.119026
     -0.85112      3.56971      6.97328        -0.268871     -0.027882      0.318217
     -0.83506     -1.35652      7.85285        -0.333715      0.294896     -0.018063
     -0.61020     -1.07006     11.90730        -0.017442      0.015234      0.086652
     -3.58018      1.17288      9.17691         0.460368      7.798143      1.222552
      0.69625     -3.47497      7.74305         0.017716     -0.010700     -0.230123
      0.75016      5.64972      6.69801        -0.001774     -0.012203      0.002751
      0.78321      1.23474      3.10182        -0.303562      0.245717     -0.353849
      0.87286     -1.81622      9.84740        -0.095208     -0.030461     -0.030767
      0.87921      1.55685      6.75592        -0.343958      0.275013      0.225912
      1.46883     -4.91815      9.84039         0.118377      0.096107     -0.108868
      1.81578     -1.11327      7.49732        -0.198063     -0.236830      0.597960
      1.86417     -0.43121      4.90400        -0.020483     -0.167281     -0.864776
      1.88458     -5.80665      7.37163         0.181745      0.147332     -0.034726
      2.01866     -1.26277     12.17390        -0.146128      0.046970     -0.054772
      2.13396     -0.92664      2.36373         0.239736     -0.321555     -1.100398
      3.39190      1.19636      3.44257         0.557633      0.354398     -0.364455
      3.69668      0.91510      6.66566         0.272762      0.244036      0.124550
      4.52391      3.41849      6.99921         0.010133      0.080895      0.031345
     -4.68679     -1.74685      8.19835         0.401694      0.296432     -0.054800
     -1.93172     -0.21899      8.24223        -0.399753     -0.149209      0.132964
     -1.92472     -0.27409     11.38828         0.066162     -0.207869     -0.259196
     -0.74455      5.08303      6.42126         0.080207      0.472263     -0.197115
     -0.63884      2.01252      6.51893         0.579211     -0.337184     -0.389719
     -0.59933      2.04470      3.38672         0.438287     -0.140093     -0.058865
      0.65548     -1.91973      8.24279         0.499729      0.278851     -0.085926
      0.70662     -1.90958     11.45012         0.081934      0.001847      0.069802
      0.88540     -4.96879      8.33274        -0.505194     -0.502271      0.318731
      2.05982      0.31184      3.37030        -0.421965     -0.525359      2.792852
      4.92677      1.90799      6.49569        -0.233147     -0.254640      0.064619
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.76428962 eV

  ML energy  without entropy=     -316.76428962  ML energy(sigma->0) =     -316.76428962

      MLFF:  cpu time      0.0213: real time      0.0218
     LOOP+:  cpu time      0.0213: real time      0.0218
 Finite differences progress:
  Degree of freedom: 122/126
  Displacement:        2/  2
  Total:             244/252
  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

 
 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
 


--------------------------------------- Ionic step      246  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.53592   -22.91042   -12.88988    -5.29134    -1.88721     0.15401
  in kB     -22.97180   -45.62218   -25.66798   -10.53679    -3.75805     0.30667
  external pressure =      -31.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.42 kB
  Total+kin.   -22.972     -45.622     -25.668     -10.537      -3.758       0.307
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.150369     -0.868584     -1.497390
     -3.22917      2.43406      9.31778        -1.878013     -5.811315     -0.824077
      1.30435     -2.44263      4.67861        -0.181001     -0.203327     -0.045860
      0.37187     -2.35379      5.20558        -0.243404      0.395417      0.450551
      1.29827     -2.43113      3.60230         0.158052      0.213139     -0.289652
      2.15768     -2.84909      5.19020         0.392727      0.132546      0.358889
     -5.12978     -1.65336      9.76418         0.024493     -0.036132      0.025451
     -4.28329     -3.29170      7.86731        -0.078155     -0.029695     -0.011682
     -3.41999     -0.78117      7.91444         0.240255     -1.031483     -0.544178
     -1.79607      0.15428      9.82600         1.202073     -0.695431      0.404129
     -1.74916      1.38561      2.46678        -0.042879      0.014285     -0.033923
     -1.70967      1.12952      7.37283         0.076686      0.094834      0.064701
     -1.03999      1.90162      4.93680        -0.206087      0.069039      0.111975
     -0.85112      3.56971      6.97328        -0.258254     -0.063080      0.312295
     -0.83506     -1.35652      7.85285        -0.331456      0.293201     -0.018983
     -0.61020     -1.07006     11.90730        -0.014567      0.015519      0.086769
     -3.58018      1.17288      9.17691         0.461503      7.801060      1.221263
      0.69625     -3.47497      7.74305         0.014547     -0.018461     -0.228881
      0.75016      5.64972      6.69801         0.034195     -0.008863     -0.002212
      0.78321      1.23474      3.10182        -0.393887      0.337037     -0.347860
      0.87286     -1.81622      9.84740        -0.095074     -0.031475     -0.032834
      0.87921      1.55685      6.75592        -0.336408      0.269613      0.220721
      1.46883     -4.91815      9.84039         0.113403      0.093499     -0.113344
      1.81578     -1.11327      7.49732        -0.197206     -0.235214      0.595289
      1.86417     -0.43121      4.90400        -0.020904     -0.124711     -0.770560
      1.88458     -5.80665      7.37163         0.171586      0.153432     -0.026895
      2.01866     -1.26277     12.17390        -0.146638      0.045621     -0.058275
      2.13396     -0.92664      2.36373         0.222196     -0.017383     -0.834225
      3.39190      1.19636      3.44257         0.692930      0.471570     -0.333598
      3.69668      0.91510      6.66566         0.267989      0.242156      0.119850
      4.52391      3.41849      6.99921         0.010132      0.077347      0.029609
     -4.68679     -1.74685      8.19835         0.396834      0.304294     -0.035912
     -1.93172     -0.21899      8.24223        -0.401836     -0.148376      0.135114
     -1.92472     -0.27409     11.38828         0.052600     -0.221526     -0.261427
     -0.74455      5.08303      6.42126         0.016562      0.539731     -0.132569
     -0.63884      2.01252      6.51893         0.568886     -0.315282     -0.380223
     -0.59933      2.04470      3.38672         0.412857     -0.124215     -0.056842
      0.65548     -1.91973      8.24279         0.497032      0.282127     -0.082797
      0.70662     -1.90958     11.45012         0.081908      0.004468      0.071550
      0.88540     -4.96879      8.33274        -0.474419     -0.487429      0.317428
      2.05982      0.32184      3.38030        -0.428430     -1.128456      2.370111
      4.92677      1.90799      6.49569        -0.230458     -0.249495      0.068507
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.78178487 eV

  ML energy  without entropy=     -316.78178487  ML energy(sigma->0) =     -316.78178487

      MLFF:  cpu time      0.0200: real time      0.0280
     LOOP+:  cpu time      0.0200: real time      0.0280
 Finite differences progress:
  Degree of freedom: 123/126
  Displacement:        1/  2
  Total:             245/252
  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

 
 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
 


--------------------------------------- Ionic step      247  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.45637   -22.58081   -13.02396    -5.46148    -1.45104     0.15016
  in kB     -22.81340   -44.96581   -25.93499   -10.87559    -2.88951     0.29901
  external pressure =      -31.24 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.24 kB
  Total+kin.   -22.813     -44.966     -25.935     -10.876      -2.890       0.299
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.150531     -0.868167     -1.535492
     -3.22917      2.43406      9.31778        -1.880385     -5.823347     -0.825595
      1.30435     -2.44263      4.67861        -0.161624     -0.132198     -0.033412
      0.37187     -2.35379      5.20558        -0.245845      0.390052      0.448886
      1.29827     -2.43113      3.60230         0.151556      0.198808     -0.280454
      2.15768     -2.84909      5.19020         0.392042      0.126107      0.357295
     -5.12978     -1.65336      9.76418         0.018849     -0.028067      0.053296
     -4.28329     -3.29170      7.86731        -0.075186     -0.034389     -0.007750
     -3.41999     -0.78117      7.91444         0.237014     -1.033314     -0.540025
     -1.79607      0.15428      9.82600         1.198377     -0.696847      0.407316
     -1.74916      1.38561      2.46678        -0.032785      0.013255     -0.031028
     -1.70967      1.12952      7.37283         0.073616      0.097298      0.065836
     -1.03999      1.90162      4.93680        -0.200911      0.072389      0.101849
     -0.85112      3.56971      6.97328        -0.269056     -0.027984      0.315223
     -0.83506     -1.35652      7.85285        -0.335718      0.291850     -0.016960
     -0.61020     -1.07006     11.90730        -0.018042      0.016269      0.086933
     -3.58018      1.17288      9.17691         0.459865      7.796566      1.223214
      0.69625     -3.47497      7.74305         0.013090     -0.020525     -0.228978
      0.75016      5.64972      6.69801        -0.000056     -0.008685      0.003093
      0.78321      1.23474      3.10182        -0.463639      0.386504     -0.415505
      0.87286     -1.81622      9.84740        -0.095708     -0.032390     -0.030392
      0.87921      1.55685      6.75592        -0.350966      0.284307      0.229559
      1.46883     -4.91815      9.84039         0.111361      0.093027     -0.117767
      1.81578     -1.11327      7.49732        -0.201899     -0.243717      0.610359
      1.86417     -0.43121      4.90400        -0.013715     -0.108195     -1.015013
      1.88458     -5.80665      7.37163         0.172165      0.149515     -0.029051
      2.01866     -1.26277     12.17390        -0.144675      0.045544     -0.053861
      2.13396     -0.92664      2.36373         0.237783     -0.260914     -1.098440
      3.39190      1.19636      3.44257         0.666217      0.451678     -0.381327
      3.69668      0.91510      6.66566         0.284875      0.253162      0.128818
      4.52391      3.41849      6.99921         0.012452      0.081048      0.030827
     -4.68679     -1.74685      8.19835         0.399679      0.305439     -0.053610
     -1.93172     -0.21899      8.24223        -0.398768     -0.147262      0.132260
     -1.92472     -0.27409     11.38828         0.069455     -0.213851     -0.263268
     -0.74455      5.08303      6.42126         0.076156      0.469975     -0.191031
     -0.63884      2.01252      6.51893         0.584528     -0.337620     -0.380597
     -0.59933      2.04470      3.38672         0.388188     -0.111756     -0.051638
      0.65548     -1.91973      8.24279         0.505020      0.291060     -0.089495
      0.70662     -1.90958     11.45012         0.081539      0.002248      0.069785
      0.88540     -4.96879      8.33274        -0.467678     -0.482473      0.318848
      2.05982      0.32184      3.36030        -0.380102     -0.946638      3.020217
      4.92677      1.90799      6.49569        -0.246539     -0.257763      0.067076
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.72784269 eV

  ML energy  without entropy=     -316.72784269  ML energy(sigma->0) =     -316.72784269

      MLFF:  cpu time      0.0203: real time      0.0226
     LOOP+:  cpu time      0.0203: real time      0.0226
 Finite differences progress:
  Degree of freedom: 123/126
  Displacement:        2/  2
  Total:             246/252
  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

 
 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
 


--------------------------------------- Ionic step      248  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.54579   -22.94892   -12.77695    -5.62964    -1.70606     0.33258
  in kB     -22.99146   -45.69883   -25.44311   -11.21046    -3.39732     0.66228
  external pressure =      -31.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.38 kB
  Total+kin.   -22.991     -45.699     -25.443     -11.210      -3.397       0.662
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.107752     -0.845974     -1.512828
     -3.22917      2.43406      9.31778        -1.879062     -5.817331     -0.824871
      1.30435     -2.44263      4.67861        -0.169827     -0.164408     -0.038065
      0.37187     -2.35379      5.20558        -0.245065      0.392191      0.449520
      1.29827     -2.43113      3.60230         0.154729      0.206018     -0.285030
      2.15768     -2.84909      5.19020         0.392462      0.128512      0.357939
     -5.12978     -1.65336      9.76418         0.022109     -0.034228      0.037273
     -4.28329     -3.29170      7.86731        -0.083661     -0.049883     -0.013608
     -3.41999     -0.78117      7.91444         0.237635     -1.034552     -0.542198
     -1.79607      0.15428      9.82600         1.199853     -0.695638      0.405502
     -1.74916      1.38561      2.46678         0.126339     -0.044535      0.060467
     -1.70967      1.12952      7.37283         0.073762      0.096267      0.063727
     -1.03999      1.90162      4.93680        -0.209038      0.068984      0.085605
     -0.85112      3.56971      6.97328        -0.265256     -0.045336      0.311672
     -0.83506     -1.35652      7.85285        -0.335115      0.292147     -0.018095
     -0.61020     -1.07006     11.90730        -0.018022      0.018656      0.087153
     -3.58018      1.17288      9.17691         0.460456      7.798814      1.222410
      0.69625     -3.47497      7.74305         0.015864     -0.024959     -0.223975
      0.75016      5.64972      6.69801         0.016494     -0.008332      0.000242
      0.78321      1.23474      3.10182        -0.445469      0.367309     -0.386989
      0.87286     -1.81622      9.84740        -0.094774     -0.031148     -0.034583
      0.87921      1.55685      6.75592        -0.358745      0.280016      0.222214
      1.46883     -4.91815      9.84039         0.164473      0.096046     -0.174463
      1.81578     -1.11327      7.49732        -0.206435     -0.248456      0.606117
      1.86417     -0.43121      4.90400        -0.023649     -0.119606     -0.906954
      1.88458     -5.80665      7.37163         0.170985      0.154264     -0.022942
      2.01866     -1.26277     12.17390        -0.139587      0.049273     -0.054127
      2.13396     -0.92664      2.36373         0.227867     -0.134698     -0.965575
      3.39190      1.19636      3.44257         0.685678      0.464969     -0.357993
      3.69668      0.91510      6.66566         0.475013      0.379378      0.100636
      4.52391      3.41849      6.99921         0.055336      0.037971      0.016748
     -4.68679     -1.74685      8.19835         0.394573      0.317160     -0.043900
     -1.93172     -0.21899      8.24223        -0.399120     -0.147854      0.134184
     -1.92472     -0.27409     11.38828         0.063273     -0.221414     -0.263327
     -0.74455      5.08303      6.42126         0.047588      0.504893     -0.160092
     -0.63884      2.01252      6.51893         0.586284     -0.328806     -0.368880
     -0.59933      2.04470      3.38672         0.449685     -0.103932     -0.013146
      0.65548     -1.91973      8.24279         0.504429      0.293095     -0.088031
      0.70662     -1.90958     11.45012         0.078368     -0.008805      0.073258
      0.88540     -4.96879      8.33274        -0.481709     -0.486678      0.307366
      2.05982      0.32184      3.37030        -0.393321     -1.049441      2.706084
      4.93677      1.90799      6.49569        -0.747647     -0.299947      0.051556
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75150614 eV

  ML energy  without entropy=     -316.75150614  ML energy(sigma->0) =     -316.75150614

      MLFF:  cpu time      0.0194: real time      0.0276
     LOOP+:  cpu time      0.0194: real time      0.0276
 Finite differences progress:
  Degree of freedom: 124/126
  Displacement:        1/  2
  Total:             247/252
  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

 
 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
 


--------------------------------------- Ionic step      249  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.43423   -22.54199   -13.14003    -5.11657    -1.63490    -0.01914
  in kB     -22.76931   -44.88852   -26.16612   -10.18876    -3.25562    -0.03812
  external pressure =      -31.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.27 kB
  Total+kin.   -22.769     -44.889     -26.166     -10.189      -3.256      -0.038
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.193729     -0.891182     -1.520586
     -3.22917      2.43406      9.31778        -1.879335     -5.817338     -0.824816
      1.30435     -2.44263      4.67861        -0.172617     -0.170409     -0.041263
      0.37187     -2.35379      5.20558        -0.244341      0.393071      0.449961
      1.29827     -2.43113      3.60230         0.154861      0.205889     -0.285135
      2.15768     -2.84909      5.19020         0.392340      0.129865      0.358299
     -5.12978     -1.65336      9.76418         0.021262     -0.030058      0.041363
     -4.28329     -3.29170      7.86731        -0.069701     -0.014459     -0.005834
     -3.41999     -0.78117      7.91444         0.239633     -1.030270     -0.542018
     -1.79607      0.15428      9.82600         1.200603     -0.696633      0.405941
     -1.74916      1.38561      2.46678        -0.195299      0.068521     -0.119381
     -1.70967      1.12952      7.37283         0.076551      0.095864      0.066791
     -1.03999      1.90162      4.93680        -0.197918      0.072433      0.128048
     -0.85112      3.56971      6.97328        -0.262036     -0.045773      0.315822
     -0.83506     -1.35652      7.85285        -0.332063      0.292903     -0.017846
     -0.61020     -1.07006     11.90730        -0.014636      0.013198      0.086549
     -3.58018      1.17288      9.17691         0.460898      7.798816      1.222096
      0.69625     -3.47497      7.74305         0.011726     -0.014065     -0.233882
      0.75016      5.64972      6.69801         0.017745     -0.009255      0.000654
      0.78321      1.23474      3.10182        -0.412981      0.357017     -0.377086
      0.87286     -1.81622      9.84740        -0.095991     -0.032711     -0.028695
      0.87921      1.55685      6.75592        -0.328595      0.274030      0.228179
      1.46883     -4.91815      9.84039         0.059446      0.090347     -0.056655
      1.81578     -1.11327      7.49732        -0.192670     -0.230497      0.599626
      1.86417     -0.43121      4.90400        -0.009907     -0.109143     -0.886632
      1.88458     -5.80665      7.37163         0.172739      0.148673     -0.033022
      2.01866     -1.26277     12.17390        -0.151678      0.041904     -0.057998
      2.13396     -0.92664      2.36373         0.231705     -0.137264     -0.964038
      3.39190      1.19636      3.44257         0.675022      0.459459     -0.356683
      3.69668      0.91510      6.66566         0.069694      0.107310      0.149720
      4.52391      3.41849      6.99921        -0.032247      0.119768      0.043554
     -4.68679     -1.74685      8.19835         0.401888      0.292711     -0.045612
     -1.93172     -0.21899      8.24223        -0.401481     -0.147780      0.133191
     -1.92472     -0.27409     11.38828         0.058799     -0.213984     -0.261373
     -0.74455      5.08303      6.42126         0.044951      0.505108     -0.163493
     -0.63884      2.01252      6.51893         0.567152     -0.324119     -0.391870
     -0.59933      2.04470      3.38672         0.351592     -0.131983     -0.094925
      0.65548     -1.91973      8.24279         0.497645      0.280158     -0.084304
      0.70662     -1.90958     11.45012         0.085104      0.015466      0.068113
      0.88540     -4.96879      8.33274        -0.460259     -0.483149      0.328891
      2.05982      0.32184      3.37030        -0.416604     -1.038610      2.690004
      4.91677      1.90799      6.49569         0.272732     -0.193829      0.076349
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75627006 eV

  ML energy  without entropy=     -316.75627006  ML energy(sigma->0) =     -316.75627006

      MLFF:  cpu time      0.0195: real time      0.0361
     LOOP+:  cpu time      0.0195: real time      0.0361
 Finite differences progress:
  Degree of freedom: 124/126
  Displacement:        2/  2
  Total:             248/252
  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

 
 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
 


--------------------------------------- Ionic step      250  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.73352   -22.52011   -12.95709    -5.58892    -1.54505     0.12355
  in kB     -23.36530   -44.84494   -25.80183   -11.12938    -3.07671     0.24604
  external pressure =      -31.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.34 kB
  Total+kin.   -23.365     -44.845     -25.802     -11.129      -3.077       0.246
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.121835     -0.857410     -1.515453
     -3.22917      2.43406      9.31778        -1.879197     -5.817116     -0.824879
      1.30435     -2.44263      4.67861        -0.170386     -0.164606     -0.038944
      0.37187     -2.35379      5.20558        -0.245041      0.392442      0.449471
      1.29827     -2.43113      3.60230         0.154819      0.206227     -0.285194
      2.15768     -2.84909      5.19020         0.392404      0.128855      0.358052
     -5.12978     -1.65336      9.76418         0.020631     -0.032154      0.036209
     -4.28329     -3.29170      7.86731        -0.077358     -0.024101     -0.011455
     -3.41999     -0.78117      7.91444         0.236058     -1.033700     -0.542720
     -1.79607      0.15428      9.82600         1.202140     -0.698181      0.407280
     -1.74916      1.38561      2.46678        -0.089383      0.067020     -0.069276
     -1.70967      1.12952      7.37283         0.074662      0.095962      0.065834
     -1.03999      1.90162      4.93680        -0.202832      0.072888      0.112647
     -0.85112      3.56971      6.97328        -0.263917     -0.044942      0.313697
     -0.83506     -1.35652      7.85285        -0.332539      0.290744     -0.014811
     -0.61020     -1.07006     11.90730        -0.004943     -0.000181      0.086525
     -3.58018      1.17288      9.17691         0.460692      7.798715      1.222200
      0.69625     -3.47497      7.74305         0.012951     -0.017604     -0.227731
      0.75016      5.64972      6.69801         0.019851     -0.009494     -0.000160
      0.78321      1.23474      3.10182        -0.424498      0.362081     -0.381669
      0.87286     -1.81622      9.84740        -0.096710     -0.043218     -0.011155
      0.87921      1.55685      6.75592        -0.353976      0.281047      0.225388
      1.46883     -4.91815      9.84039         0.116065      0.124802     -0.119816
      1.81578     -1.11327      7.49732        -0.206332     -0.246435      0.608257
      1.86417     -0.43121      4.90400        -0.021009     -0.119371     -0.902395
      1.88458     -5.80665      7.37163         0.172744      0.150823     -0.026269
      2.01866     -1.26277     12.17390        -0.158763      0.033083     -0.062225
      2.13396     -0.92664      2.36373         0.230110     -0.137031     -0.966037
      3.39190      1.19636      3.44257         0.682541      0.463775     -0.359176
      3.69668      0.91510      6.66566         0.407999      0.388696      0.105165
      4.52391      3.41849      6.99921        -0.034800      0.276781      0.087295
     -4.68679     -1.74685      8.19835         0.410740      0.305955     -0.035755
     -1.93172     -0.21899      8.24223        -0.400522     -0.146294      0.132759
     -1.92472     -0.27409     11.38828         0.050181     -0.210110     -0.263586
     -0.74455      5.08303      6.42126         0.045843      0.505744     -0.159851
     -0.63884      2.01252      6.51893         0.579847     -0.328742     -0.381609
     -0.59933      2.04470      3.38672         0.394215     -0.129645     -0.059388
      0.65548     -1.91973      8.24279         0.503445      0.290685     -0.103193
      0.70662     -1.90958     11.45012         0.081806      0.078376      0.062018
      0.88540     -4.96879      8.33274        -0.474607     -0.489223      0.316385
      2.05982      0.32184      3.37030        -0.405080     -1.043016      2.702187
      4.92677      1.91799      6.49569        -0.286014     -0.722123      0.071374
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75156882 eV

  ML energy  without entropy=     -316.75156882  ML energy(sigma->0) =     -316.75156882

      MLFF:  cpu time      0.0207: real time      0.0219
     LOOP+:  cpu time      0.0207: real time      0.0219
 Finite differences progress:
  Degree of freedom: 125/126
  Displacement:        1/  2
  Total:             249/252
  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

 
 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
 


--------------------------------------- Ionic step      251  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.24507   -22.96769   -12.96548    -5.16395    -1.78456     0.18212
  in kB     -22.39262   -45.73623   -25.81853   -10.28311    -3.55364     0.36266
  external pressure =      -31.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.32 kB
  Total+kin.   -22.393     -45.736     -25.819     -10.283      -3.554       0.363
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.179377     -0.879362     -1.517958
     -3.22917      2.43406      9.31778        -1.879198     -5.817552     -0.824806
      1.30435     -2.44263      4.67861        -0.172046     -0.170171     -0.040370
      0.37187     -2.35379      5.20558        -0.244371      0.392814      0.450003
      1.29827     -2.43113      3.60230         0.154771      0.205680     -0.284974
      2.15768     -2.84909      5.19020         0.392397      0.129511      0.358179
     -5.12978     -1.65336      9.76418         0.022723     -0.032107      0.042401
     -4.28329     -3.29170      7.86731        -0.076008     -0.040004     -0.007985
     -3.41999     -0.78117      7.91444         0.241173     -1.031123     -0.541505
     -1.79607      0.15428      9.82600         1.198335     -0.694120      0.404185
     -1.74916      1.38561      2.46678         0.013977     -0.038726      0.004640
     -1.70967      1.12952      7.37283         0.075620      0.096158      0.064715
     -1.03999      1.90162      4.93680        -0.204134      0.068572      0.101171
     -0.85112      3.56971      6.97328        -0.263387     -0.046136      0.313817
     -0.83506     -1.35652      7.85285        -0.334629      0.294283     -0.021085
     -0.61020     -1.07006     11.90730        -0.027589      0.031867      0.087160
     -3.58018      1.17288      9.17691         0.460665      7.798913      1.222304
      0.69625     -3.47497      7.74305         0.014636     -0.021381     -0.230121
      0.75016      5.64972      6.69801         0.014433     -0.008097      0.001057
      0.78321      1.23474      3.10182        -0.433806      0.362212     -0.382384
      0.87286     -1.81622      9.84740        -0.094090     -0.020777     -0.051792
      0.87921      1.55685      6.75592        -0.333513      0.273025      0.225030
      1.46883     -4.91815      9.84039         0.108047      0.061668     -0.109675
      1.81578     -1.11327      7.49732        -0.192829     -0.232588      0.597548
      1.86417     -0.43121      4.90400        -0.012563     -0.109433     -0.891229
      1.88458     -5.80665      7.37163         0.171008      0.152085     -0.029732
      2.01866     -1.26277     12.17390        -0.132693      0.057949     -0.049989
      2.13396     -0.92664      2.36373         0.229476     -0.134965     -0.963602
      3.39190      1.19636      3.44257         0.678167      0.460654     -0.355521
      3.69668      0.91510      6.66566         0.138539      0.103783      0.144580
      4.52391      3.41849      6.99921         0.053658     -0.106158     -0.022299
     -4.68679     -1.74685      8.19835         0.385913      0.303836     -0.053653
     -1.93172     -0.21899      8.24223        -0.400074     -0.149328      0.134601
     -1.92472     -0.27409     11.38828         0.071772     -0.225197     -0.261127
     -0.74455      5.08303      6.42126         0.046684      0.504255     -0.163717
     -0.63884      2.01252      6.51893         0.573647     -0.324214     -0.379211
     -0.59933      2.04470      3.38672         0.406745     -0.106411     -0.049135
      0.65548     -1.91973      8.24279         0.498647      0.282589     -0.069320
      0.70662     -1.90958     11.45012         0.081545     -0.070847      0.079310
      0.88540     -4.96879      8.33274        -0.467385     -0.480630      0.319931
      2.05982      0.32184      3.37030        -0.404924     -1.044978      2.693919
      4.92677      1.89799      6.49569        -0.179962      0.204452      0.056641
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75667652 eV

  ML energy  without entropy=     -316.75667652  ML energy(sigma->0) =     -316.75667652

      MLFF:  cpu time      0.0206: real time      0.0220
     LOOP+:  cpu time      0.0206: real time      0.0220
 Finite differences progress:
  Degree of freedom: 125/126
  Displacement:        2/  2
  Total:             250/252
  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

 
 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
 


--------------------------------------- Ionic step      252  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.31778   -22.63370   -13.25471    -5.42406    -1.67556     0.34230
  in kB     -22.53741   -45.07114   -26.39448   -10.80109    -3.33658     0.68163
  external pressure =      -31.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.33 kB
  Total+kin.   -22.537     -45.071     -26.394     -10.801      -3.337       0.682
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.153903     -0.871333     -1.518697
     -3.22917      2.43406      9.31778        -1.879086     -5.817360     -0.823737
      1.30435     -2.44263      4.67861        -0.170876     -0.167395     -0.039151
      0.37187     -2.35379      5.20558        -0.244680      0.392719      0.449704
      1.29827     -2.43113      3.60230         0.154809      0.206088     -0.285175
      2.15768     -2.84909      5.19020         0.392452      0.129083      0.358155
     -5.12978     -1.65336      9.76418         0.021424     -0.033936      0.037656
     -4.28329     -3.29170      7.86731        -0.083466     -0.044691     -0.010886
     -3.41999     -0.78117      7.91444         0.237474     -1.033872     -0.542301
     -1.79607      0.15428      9.82600         1.200884     -0.697013      0.403559
     -1.74916      1.38561      2.46678         0.052552     -0.024263      0.058066
     -1.70967      1.12952      7.37283         0.075741      0.096947      0.063038
     -1.03999      1.90162      4.93680        -0.207131      0.069878      0.095840
     -0.85112      3.56971      6.97328        -0.263575     -0.047379      0.311569
     -0.83506     -1.35652      7.85285        -0.335454      0.295556     -0.018448
     -0.61020     -1.07006     11.90730        -0.011687      0.008872      0.086068
     -3.58018      1.17288      9.17691         0.460586      7.798738      1.221406
      0.69625     -3.47497      7.74305         0.009792     -0.004159     -0.241517
      0.75016      5.64972      6.69801         0.016653     -0.012169     -0.001376
      0.78321      1.23474      3.10182        -0.444366      0.365397     -0.384375
      0.87286     -1.81622      9.84740        -0.097209     -0.030528     -0.023667
      0.87921      1.55685      6.75592        -0.343985      0.277458      0.224036
      1.46883     -4.91815      9.84039         0.055227      0.089485      0.078703
      1.81578     -1.11327      7.49732        -0.197818     -0.235703      0.601860
      1.86417     -0.43121      4.90400        -0.017979     -0.114093     -0.894150
      1.88458     -5.80665      7.37163         0.176694      0.142125     -0.045197
      2.01866     -1.26277     12.17390        -0.147804      0.040767     -0.056290
      2.13396     -0.92664      2.36373         0.227061     -0.137539     -0.965778
      3.39190      1.19636      3.44257         0.659785      0.453105     -0.367495
      3.69668      0.91510      6.66566         0.251804      0.228521      0.162903
      4.52391      3.41849      6.99921        -0.001719      0.130892      0.079473
     -4.68679     -1.74685      8.19835         0.400026      0.314195     -0.043082
     -1.93172     -0.21899      8.24223        -0.399311     -0.148726      0.134671
     -1.92472     -0.27409     11.38828         0.056604     -0.206597     -0.254497
     -0.74455      5.08303      6.42126         0.047213      0.507288     -0.159643
     -0.63884      2.01252      6.51893         0.577838     -0.325818     -0.371410
     -0.59933      2.04470      3.38672         0.439046     -0.109177     -0.030464
      0.65548     -1.91973      8.24279         0.502004      0.270975     -0.085371
      0.70662     -1.90958     11.45012         0.083078      0.015077      0.061427
      0.88540     -4.96879      8.33274        -0.456094     -0.484118      0.392097
      2.05982      0.32184      3.37030        -0.386522     -1.040848      2.698800
      4.92677      1.90799      6.50569        -0.256083     -0.246448     -0.356323
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75498416 eV

  ML energy  without entropy=     -316.75498416  ML energy(sigma->0) =     -316.75498416

      MLFF:  cpu time      0.0206: real time      0.0222
     LOOP+:  cpu time      0.0206: real time      0.0222
 Finite differences progress:
  Degree of freedom: 126/126
  Displacement:        1/  2
  Total:             251/252
  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

 
 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
 


--------------------------------------- Ionic step      253  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -11.66504   -22.86705   -12.65323    -5.33126    -1.66202    -0.03984
  in kB     -23.22893   -45.53580   -25.19673   -10.61629    -3.30963    -0.07934
  external pressure =      -31.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -31.32 kB
  Total+kin.   -23.229     -45.536     -25.197     -10.616      -3.310      -0.079
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09583      0.34964      6.65651        -0.146891     -0.865310     -1.514723
     -3.22917      2.43406      9.31778        -1.879312     -5.817307     -0.825949
      1.30435     -2.44263      4.67861        -0.171549     -0.167362     -0.040159
      0.37187     -2.35379      5.20558        -0.244739      0.392524      0.449778
      1.29827     -2.43113      3.60230         0.154777      0.205812     -0.285000
      2.15768     -2.84909      5.19020         0.392348      0.129272      0.358080
     -5.12978     -1.65336      9.76418         0.021949     -0.030326      0.041003
     -4.28329     -3.29170      7.86731        -0.069851     -0.019497     -0.008517
     -3.41999     -0.78117      7.91444         0.239802     -1.030936     -0.541915
     -1.79607      0.15428      9.82600         1.199563     -0.695249      0.407919
     -1.74916      1.38561      2.46678        -0.124507      0.050420     -0.121997
     -1.70967      1.12952      7.37283         0.074539      0.095180      0.067496
     -1.03999      1.90162      4.93680        -0.199843      0.071567      0.117897
     -0.85112      3.56971      6.97328        -0.263738     -0.043704      0.315933
     -0.83506     -1.35652      7.85285        -0.331728      0.289433     -0.017474
     -0.61020     -1.07006     11.90730        -0.020998      0.023031      0.087639
     -3.58018      1.17288      9.17691         0.460771      7.798891      1.223096
      0.69625     -3.47497      7.74305         0.017851     -0.035085     -0.216187
      0.75016      5.64972      6.69801         0.017589     -0.005370      0.002294
      0.78321      1.23474      3.10182        -0.413941      0.358912     -0.379682
      0.87286     -1.81622      9.84740        -0.093558     -0.033404     -0.039609
      0.87921      1.55685      6.75592        -0.343641      0.276656      0.226367
      1.46883     -4.91815      9.84039         0.174613      0.097624     -0.323860
      1.81578     -1.11327      7.49732        -0.201395     -0.243423      0.603958
      1.86417     -0.43121      4.90400        -0.015642     -0.114754     -0.899589
      1.88458     -5.80665      7.37163         0.166969      0.160911     -0.010589
      2.01866     -1.26277     12.17390        -0.143452      0.050447     -0.055839
      2.13396     -0.92664      2.36373         0.232542     -0.134421     -0.963851
      3.39190      1.19636      3.44257         0.701268      0.471488     -0.347098
      3.69668      0.91510      6.66566         0.302557      0.267876      0.085296
      4.52391      3.41849      6.99921         0.024294      0.027728     -0.019723
     -4.68679     -1.74685      8.19835         0.396464      0.295626     -0.046426
     -1.93172     -0.21899      8.24223        -0.401286     -0.146908      0.132704
     -1.92472     -0.27409     11.38828         0.065487     -0.228909     -0.270285
     -0.74455      5.08303      6.42126         0.045319      0.502701     -0.163939
     -0.63884      2.01252      6.51893         0.575700     -0.327150     -0.389377
     -0.59933      2.04470      3.38672         0.362143     -0.126817     -0.078060
      0.65548     -1.91973      8.24279         0.500109      0.302530     -0.087024
      0.70662     -1.90958     11.45012         0.080370     -0.008434      0.079979
      0.88540     -4.96879      8.33274        -0.485982     -0.485756      0.243330
      2.05982      0.32184      3.37030        -0.423565     -1.047234      2.697369
      4.92677      1.90799      6.48569        -0.231406     -0.261272      0.506733
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -316.75357884 eV

  ML energy  without entropy=     -316.75357884  ML energy(sigma->0) =     -316.75357884

      MLFF:  cpu time      0.0200: real time      0.0242
     LOOP+:  cpu time      0.0200: real time      0.0242
 Finite differences progress:
  Degree of freedom: 126/126
  Displacement:        2/  2
  Total:             252/252
 
 SECOND DERIVATIVES (NOT SYMMETRIZED)
 ------------------------------------
               1X          1Y          1Z          2X          2Y          2Z          3X          3Y          3Z          4X          4Y          4Z          5X          5Y          5Z          6X          6Y          6Z          7X          7Y          7Z          8X          8Y          8Z          9X          9Y          9Z         10X         10Y         10Z         11X         11Y         11Z         12X         12Y         12Z         13X         13Y         13Z         14X         14Y         14Z         15X         15Y         15Z         16X         16Y         16Z         17X         17Y         17Z         18X         18Y         18Z         19X         19Y         19Z         20X         20Y         20Z         21X         21Y         21Z         22X         22Y         22Z         23X         23Y         23Z         24X         24Y         24Z         25X         25Y         25Z         26X         26Y         26Z         27X         27Y         27Z         28X         28Y         28Z         29X         29Y         29Z         30X         30Y         30Z         31X         31Y         31Z         32X         32Y         32Z         33X         33Y         33Z         34X         34Y         34Z         35X         35Y         35Z         36X         36Y         36Z         37X         37Y         37Z         38X         38Y         38Z         39X         39Y         39Z         40X         40Y         40Z         41X         41Y         41Z         42X         42Y         42Z 
  1X   -37.478734   -0.894261    2.629967    0.038846   -0.118515   -0.075790    0.114761    0.115393   -0.089875   -0.019529    0.095021    0.077236    0.038326   -0.000093    0.056804    0.006652   -0.040130   -0.043807   -0.053106    0.177118   -0.104471   -0.157067    0.040854   -0.249008   -0.193121   -0.045184    0.019776   -0.149898    0.018276    0.216565   -1.432500   -0.209483   -0.655204   -1.064896   -0.261974    0.410546   -0.755887    0.168731   -1.167562   -0.599182    0.956187    0.088412   -0.304604   -0.169111    0.241665    0.020456   -0.105025    0.074570   -0.109101   -0.014231    0.091580    0.002963   -0.452155    0.258471    0.054306    0.203628    0.056345    0.007181   -0.008891   -0.224960   -0.023087   -0.282601    0.490301   10.325817   -8.934996   -0.887891   -0.806121   -0.565723    1.257036    1.860709    2.446928   -1.548953    1.844004    0.022706    0.082414   -0.079344   -0.015419    0.177693   -0.029136   -0.136340    0.019722    0.040645    0.089123   -0.084126    0.164365   -0.009139    0.411717   18.979087    6.267675    0.228922   -0.361016   -1.785369   -0.171208    0.117361    0.017326    0.102179    0.885928    0.290347   -0.595734    0.050731   -0.014729   -0.151811    0.033188   -0.750836    0.050932    3.915695   -1.831278    0.461999    0.790733    0.057800    1.367899    0.540169    1.525575   -1.005344   -0.014863    0.908752   -0.390230    0.042435    0.489346   -1.084271   -0.542187   -0.122335    0.008012    4.299019    2.877032   -0.350518
  1Y    -0.892295  -33.656521    8.134180   -0.124335   -0.261462    0.037944    0.078581    0.499782   -0.047912    0.034173    0.160238    0.185788    0.028132   -0.035823    0.076236    0.002350    0.188122    0.170461    0.051788   -0.142184    0.074611   -0.030938   -0.137117    0.151423   -0.038051    0.065318   -0.013288   -0.067624    0.126121   -0.008109   -0.615109   -0.012873   -0.172028    1.085208    0.457632   -0.467264    0.654220   -0.115865    0.871081    0.490614   -0.810613   -0.088054   -1.482690    0.272312    0.154119   -0.067366   -0.130257    0.147404    0.074115    0.026899   -0.047416   -0.381161   -1.330539    0.268195   -0.022897   -0.207664   -0.013338   -0.191392    0.297981   -0.066594   -0.420029   -0.425077    1.558706   -8.741232    9.994490    0.659594   -0.311019   -0.310143    0.624188    2.400799   15.261639   -8.365231    0.129616    2.017320    0.684064    0.002102   -0.168830    0.034599   -0.021344   -0.074216    0.137444    0.103432   -0.068783   -0.292205    0.043479    0.123070    0.183736    6.091143    3.404970    0.065469   -0.261203   -0.604102    0.114228   -0.012134    0.140103   -0.121808    0.395450   -0.876753    0.183023    0.037577    0.106559   -0.046578   -0.164908    0.656784    0.003286   -3.286397    1.201315   -0.316739    0.200859    0.068334   -0.460102    2.781584    2.486338   -2.241880    0.165996    0.578446   -0.787193    0.115004    0.880305   -0.642041   -0.094616   -0.742918   -0.020835    2.260519    1.097662   -0.301167
  1Z     2.629262    8.129308  -12.618781   -0.132739   -0.405927   -0.102650    0.528437    2.072863   -0.180504   -0.117939   -0.176897    0.002644   -0.090764   -0.337530   -0.014986   -0.042370   -0.250296   -0.024438    0.007910   -0.039876   -0.086589   -0.084467    0.140391   -0.057994    0.071767    0.000531   -0.022466    0.140184   -0.075850   -0.073132   -0.053597    0.016930   -0.012976    0.130659   -0.113743    0.017204    0.047640    0.070649    0.268380    0.076829   -0.177990   -0.053930    0.986971   -0.041026   -0.008075    0.069114   -0.032774   -0.119722    0.010994    0.007885   -0.011153    0.407847    1.155912   -0.087495    0.132053   -0.065496   -0.084035   -0.552134    0.421559   -0.363811    0.219649    0.251785   -0.840697   -0.329210    0.237682    1.266672   -0.141044    0.058787    0.207794   -1.130760   -7.414513    5.641634   -0.135198   -0.691606    3.395302    0.180996    0.094012   -0.080316   -0.041061    0.004130   -0.143344    0.160340   -0.273737   -0.718308    0.668623    0.518270   -0.373476   -0.382973   -0.187240    1.118404   -0.034685    0.058858   -0.069271    0.032353   -0.055935    0.109741   -0.570918    0.236478    0.045063   -0.146948    0.036620    0.112865   -0.295671    0.418563    0.352580   -0.399407    0.245267   -0.272230    0.614415   -0.351998    0.004247   -2.141635   -2.425619    1.484804   -0.046641   -0.026405    0.559751   -0.644478   -0.870011    0.126990    0.010741   -0.287235    1.905050    0.387854    0.125223   -0.198742
  2X     0.038853   -0.124345   -0.132743   -6.389024    3.193912    0.351461    1.719803   -3.100019   -0.313466   -0.490598   -0.426276    0.224179    0.444709    0.255042    0.158185   -0.178181    1.257750   -0.431836    0.091984    0.042232    0.026013    0.021800   -0.003797    0.004753    0.187471    0.278926    0.153763    0.406144   -0.236365   -0.090933   -0.015769    0.001146    0.005449   -0.274995    0.139839    0.525795   -0.015146   -0.009555    0.146872   -0.192285   -0.235940    0.284212   -0.146189    0.216785    0.038183   -0.081119    0.080480   -0.074607    5.473078   -2.876752   -0.643098    0.003604    0.008127   -0.094037    0.069278    0.025677   -0.039965   -0.017861    0.014891    0.021709   -0.045814    0.022835   -0.034021   -0.136222    0.020158    0.079442   -0.007658   -0.007920   -0.040706   -0.017899    0.043616    0.037630   -0.068112    0.880969    0.104401    0.024173    0.061996   -0.260633    0.003820   -0.020820   -0.002638    0.004574   -0.016752   -0.033275    0.061775    0.024151   -0.011742   -0.034508   -0.004183    0.010470   -0.007150    0.009077   -0.005440   -0.054470    0.213850    0.080743   -0.609002    0.282545    0.224672   -0.253294   -0.046155    0.121757   -0.038427    0.147273   -0.108210    0.352432    0.121761   -0.452200    0.026831    0.013415   -0.126277    0.199529   -0.117839    0.031375    0.131783   -0.054157    0.048823   -0.156981    0.021050    0.085982   -0.044617   -0.096696    0.118623    0.013681    0.000071    0.011335
  2Y    -0.118505   -0.261448   -0.405914    3.179933  -20.667233   -0.814670   -1.750904   -3.389410   -0.555696    0.731250    1.241828   -0.151372    0.437910    1.659456    0.262894   -0.246638    0.949599   -0.049314    0.010057   -0.011538    0.062829   -0.051818   -0.205438   -0.033371   -0.344985    0.639429    0.489526   -2.465691    2.817893   -0.533409   -0.004820    0.001417   -0.004353   -1.747936    1.111790    1.797455    0.036634    0.078744   -0.110308   -0.617521   -0.111117    0.589895    0.393415   -0.402134   -0.125084    0.157666   -0.139000    0.171683    3.816686   10.860253   -0.296861    0.027554   -0.149147   -1.020773   -0.117506   -0.145704    0.101558   -0.043941    0.078396   -0.029582    0.084818   -0.057588   -0.002439    0.144058    0.104786   -0.033189   -0.012290    0.028100    0.016376    0.119984    0.018082    0.103140    0.714423    2.309503    0.188918   -0.268737    0.368236   -0.383663   -0.097374   -0.108976   -0.059468   -0.151583   -0.153581   -0.014087   -0.006157    0.115206   -0.013241    0.026167    0.023530    0.032264   -0.000001   -0.036492    0.009252    0.646909    0.863698    0.145058   -1.581693    2.171501    1.273512   -0.474121    0.627004   -1.396917    0.327239    0.170669   -0.259636   -0.302521   -0.416844    0.233773    0.007107    0.063733    0.013612   -0.346102    0.372427    0.128320   -0.075078    0.171288    0.051256    0.075496   -0.228470    0.023165   -0.111725   -0.384231    0.601537    0.000342    0.021783   -0.002675
  2Z    -0.075797    0.037950   -0.102648    0.351890   -0.809636   -7.547223   -0.184907   -0.752469    2.472982    0.562737    0.440013    0.027328   -0.302594   -0.996197   -0.644885   -0.282710    0.775596    0.053749   -0.011496    0.022152   -0.000137   -0.010033   -0.043086   -0.036640   -0.120252   -0.147540    0.021890    0.054213   -0.082034    0.304774   -0.007365   -0.003435   -0.032044   -0.374390    0.089793    0.569761    0.038743    0.016984   -0.137272    0.148272    0.223149   -0.139801    0.160411   -0.198118    0.060347   -0.058702    0.076880    0.014254    0.376588    0.918163    5.235805    0.043973   -0.177532   -0.370270    0.094942    0.118778    0.070404    0.050006    0.003991   -0.040120    0.001961   -0.026387   -0.054732    0.154859   -0.015505   -0.033340   -0.009678    0.008129   -0.147650    0.054600   -0.017459    0.052386    0.106569    0.348304   -0.311913   -0.044817    0.161821   -0.270460   -0.048273   -0.018985   -0.013942   -0.050059   -0.125944    0.119931    0.139720    0.064940   -0.055689    0.020361    0.003879   -0.008122   -0.005697    0.004451   -0.038908    0.168866    0.213055    0.014923   -0.187478    0.496654   -0.320858    0.031110   -0.308054   -0.102461   -0.079381   -0.171660   -0.033843   -0.451584   -0.160808    0.375742   -0.065138    0.013108    0.143452   -0.132371    0.325774    0.041948    0.129742   -0.037332    0.039466   -0.070347   -0.135078    0.637377   -0.113754   -0.132669    0.075857   -0.002744   -0.003638    0.110581
  3X     0.114788    0.078567    0.528418    1.719993   -1.750700   -0.184989  -60.841776   18.454959    2.542859   29.163512   -2.684857  -14.280374    4.148585   -0.858989    0.588624   24.208563  -10.873116   12.275110    0.006688   -0.003680    0.089956   -0.002738   -0.002175    0.018162    0.003198   -0.074484   -0.013614    0.089089   -0.116572    0.097055   -0.008365   -0.003367   -0.011718    0.121259   -0.068646   -0.119288    0.060693    0.005834    0.043753    0.208937   -0.006191   -0.284796   -0.068521    0.096472    0.087136   -0.059773    0.010448    0.014236   -0.459624   -0.020850    0.008551    0.048209   -0.144337    0.157721   -0.029137    0.001191   -0.014399    0.215557   -0.316902    0.266975    0.011940    0.018146    0.005490    0.129296   -0.143722   -0.170488   -0.041684   -0.048534    0.003501    0.191584    0.099374   -0.160252    1.246515   -2.318268   -0.171552   -0.016155   -0.025282    0.044000   -0.011079   -0.007701   -0.002353   -0.130835    0.493804   -0.074116   -0.225218   -0.133492    0.081687   -0.118318   -0.042948   -0.049282   -0.016983   -0.038043   -0.003131    0.036215    0.029813   -0.077269    0.057973   -0.147661   -0.043584    0.096321    0.088233   -0.057864   -0.009159   -0.105582    0.116513   -0.171555   -0.014632    0.046451   -0.174480    0.100812   -0.038699   -0.147538   -0.136485   -0.229921    0.020153    0.000019   -0.022603    0.161760    0.168658   -0.070769    0.332573    0.357860   -0.968787    0.139536    0.083024    0.033651
  3Y     0.115404    0.499659    2.072792   -3.100124   -3.388053   -0.752578   18.449992   -0.625568    8.156415   -2.811855    1.783759    0.934121   -0.874446    1.440275   -0.067568  -10.729973    6.730798   -6.484155   -0.046514    0.012725    0.124528    0.063344   -0.141774    0.020340   -0.011193   -0.442282   -0.193289    0.568466   -0.645855    0.191004    0.042090   -0.046736    0.005240    0.598420   -0.309184   -0.568836    0.125253   -0.061642   -0.071502    0.004097    0.165649   -0.008976    0.033562    0.000633    0.012047    0.008660   -0.033066    0.002956   -0.345321    0.246639    0.093673   -0.101704    0.022697    0.311704   -0.078885   -0.012155    0.015333    0.642195   -0.567333    0.517839    0.029975    0.025255   -0.037447    0.425317   -0.413854   -0.411776   -0.141011   -0.069459    0.039998    0.142093    0.366081   -0.649722   -2.000052   -6.222314   -0.237528   -0.063306   -0.105731    0.299261   -0.016543   -0.021720   -0.010409    0.194513    0.889034    0.530556   -0.958489   -0.659102    0.623304   -0.569164   -0.315668   -0.417544   -0.038405   -0.087876   -0.013961    0.053488    0.161113    0.008253    0.138074   -0.167318   -0.079179    0.066378    0.203980   -0.106421    0.198613   -0.354591   -0.212225   -0.534105    0.190155    0.285426   -0.574464    0.421448   -0.006632   -0.227948   -0.313470    0.002461   -0.018360    0.063263    0.010452    0.697230    0.368752   -0.369901    0.344676    1.134597   -3.556439    0.300024    0.278237   -0.001613
  3Z    -0.089844   -0.047934   -0.180555   -0.313524   -0.555925    2.473116    2.540850    8.156587  -63.828899  -13.772617    0.638466   11.916812    0.291934   -0.082467   35.348503   11.790153   -6.367721   11.218176   -0.005778   -0.015164   -0.070595   -0.003246    0.047572   -0.054115    0.052759   -0.062886   -0.036160    0.117245   -0.068306   -0.013068   -0.103746    0.006583   -0.029209    0.116852   -0.005165    0.004749   -0.003379   -0.016355    0.009470   -0.009330   -0.071405   -0.002411    0.104046   -0.074843    0.025445    0.036486    0.013511   -0.022738   -0.021058    0.107155   -0.325528   -0.068598    0.015282    0.206261    0.091989    0.033498    0.057611   -0.012882   -0.057408    0.179162    0.007724    0.025175   -0.115834    0.133682   -0.039484    0.085707   -0.024124    0.039566   -0.049557    0.180195    0.139615    0.245899   -0.208028   -0.839101    2.697330    0.101640    0.021002    0.071897   -0.026210   -0.008715   -0.064709   -0.256661   -0.596439    0.523280    0.063270   -0.005487    0.214109   -0.023479    0.020248    0.078712   -0.025227   -0.034393   -0.059251   -0.039613    0.007717    0.162315   -0.128510    0.170421   -0.058539   -0.157510   -0.121388   -0.030691   -0.017713    0.026356   -0.056598   -0.183511    0.180060    0.002678    0.148148   -0.103274   -0.003685   -0.118963   -0.064140   -0.078000    0.002263    0.000860    0.153575   -0.195396   -0.247691   -0.022495   -0.130169   -0.235277   -0.622550    0.159881    0.071294    0.050377
  4X    -0.019512    0.034105   -0.117928   -0.490369    0.730779    0.562691   29.162320   -2.813500  -13.776382  -29.314336    2.211750   14.486016   -0.374204   -0.189779   -0.024218    0.971537   -0.263197   -1.285475   -0.004736   -0.013972    0.012407   -0.025166    0.006712    0.020662   -0.014766   -0.042199   -0.016197   -0.050049    0.088764   -0.013623    0.003342    0.004754   -0.002397   -0.032468    0.099992    0.078711   -0.004419    0.016623    0.013808   -0.029732    0.012473    0.027962    0.149265   -0.044575   -0.043838    0.011974   -0.009535   -0.006111    0.125786   -0.079129   -0.118524    0.005188    0.157082   -0.144263   -0.039926   -0.038655    0.033164    0.006666   -0.084577    0.008556   -0.000173    0.009430    0.004067   -0.048830    0.042835    0.046582    0.021437    0.001564    0.013458   -0.101866   -0.065801   -0.067652    0.017204    0.417255    0.075735   -0.012303    0.011003   -0.010377    0.001659   -0.006424    0.004501   -0.039545   -0.106929    0.144729   -0.022005   -0.085691   -0.004657    0.032746    0.018370    0.027526   -0.004059    0.004593   -0.007090   -0.003714    0.010397   -0.010271    0.050876   -0.054740   -0.050409    0.002439    0.006204    0.008241    0.035860    0.014216   -0.130853    0.058053   -0.072457   -0.054169    0.033323   -0.053317    0.023072   -0.013124    0.048101    0.136187    0.015770    0.007109    0.002823   -0.039064   -0.020231    0.028708    0.015157    0.124125    0.121919   -0.036234   -0.033527    0.002908
  4Y     0.095050    0.160152   -0.176912   -0.426389    1.241228    0.440274   -2.683861    1.783304    0.638070    2.210536   -4.023179   -1.613640    0.084580   -0.801404   -0.011370   -0.387563   -0.702617    0.297642   -0.027918   -0.075876    0.000470   -0.002268   -0.012449    0.006541    0.019789    0.063324    0.029926    0.156142   -0.029688    0.036492   -0.002001    0.004709    0.011059   -0.002225    0.056908    0.058914    0.063513   -0.068819   -0.013435    0.010449    0.003023    0.039517    0.065886    0.008173   -0.080691   -0.009262   -0.010646    0.003924    0.077459    0.938688   -0.086271    0.010305    0.009951    0.224829    0.027896   -0.023357    0.048128   -0.093458    0.025765   -0.043509    0.010723   -0.005917   -0.002206   -0.063465    0.006383    0.044894   -0.009200    0.013315    0.017927   -0.032162    0.015395    0.088077    0.769600    1.185735   -0.246017    0.081071   -0.032927    0.062820   -0.023737   -0.030584   -0.023959   -0.001878    0.008507   -0.140882    0.041104    0.041392    0.001586    0.101199    0.044215    0.059477    0.020747   -0.001614   -0.007007   -0.017634   -0.017829   -0.007937   -0.091558    0.074103    0.063617   -0.023891    0.076386   -0.051662   -0.062075    0.007750    0.043110   -0.010337   -0.012876    0.067726    0.023209    0.003871   -0.025788    0.027111   -0.069122    0.098894    0.003389    0.023083    0.004068   -0.020203    0.077979   -0.134538    0.135350    0.064157    0.268111   -0.044024   -0.018595    0.009731
  4Z     0.077225    0.185694    0.002631    0.224132   -0.151311    0.027363  -14.274241    0.934118   11.916158   14.481294   -1.613711  -12.068093   -1.928757    0.551851    0.427014    1.143033   -0.285001   -0.950358   -0.010961   -0.016780    0.008142    0.023733   -0.014981   -0.007529    0.047074    0.017316    0.012664    0.022586   -0.064525    0.023961    0.015430   -0.019446    0.013170    0.038075   -0.039455   -0.024688    0.000860    0.012137   -0.006208   -0.054092    0.036373    0.025223    0.114006   -0.086819   -0.079611    0.000641   -0.002500    0.009510   -0.069492    0.284051    0.029717    0.004605    0.066911   -0.004885    0.029078   -0.008274   -0.017084    0.015198    0.109648   -0.070840   -0.009966    0.022995   -0.096693   -0.012997    0.050076    0.000314    0.007141   -0.015579   -0.007853   -0.039149   -0.087231    0.177845    0.203277    0.067734   -0.085987   -0.032013   -0.012482    0.046007   -0.014440   -0.003324   -0.019725    0.010789   -0.068899   -0.035200    0.031499    0.054506   -0.031717    0.011510    0.014619    0.011502    0.006041    0.013452    0.008777    0.003525   -0.015015    0.018589   -0.061893    0.067310    0.076232   -0.027789    0.037015    0.004269    0.009426    0.009177    0.046428   -0.011884    0.018954    0.037731   -0.018106    0.015267    0.006387    0.023292   -0.014774    0.405278   -0.003609   -0.005431   -0.006848    0.026417   -0.059337    0.098854    0.021547    0.042226    0.083294   -0.022043   -0.026556   -0.003741
  5X     0.038322    0.028128   -0.090769    0.444748    0.437647   -0.302606    4.148927   -0.874720    0.292301   -0.374842    0.084564   -1.928346   -4.006611   -0.277059   -0.072271   -0.500958   -0.257940    1.944318   -0.041023    0.023343    0.027943    0.004822   -0.003586    0.002922   -0.017829   -0.003544    0.036345   -0.008312   -0.026505    0.019620    0.006585   -0.008593    0.001105   -0.002192    0.081518    0.037354    0.001739    0.012022   -0.033860   -0.133447    0.210191    0.196636   -0.006910   -0.024916    0.006385   -0.015497   -0.004101    0.005404   -0.016337    0.252548    0.010402   -0.015689    0.026311   -0.010748   -0.064971   -0.033066    0.073468    0.028360    0.009243   -0.054492   -0.002316   -0.003151   -0.005100   -0.023830    0.032879    0.039121   -0.003683   -0.003446   -0.004016   -0.043927    0.027893    0.047061    0.156025    0.367475    0.092918   -0.012276   -0.045612    0.026921    0.005078   -0.008997    0.029483    0.043629   -0.233649    0.006097    0.002943   -0.009964   -0.051637    0.028417    0.020403    0.025682   -0.010521    0.005620   -0.004222    0.028644   -0.020338   -0.033742    0.000159    0.009199   -0.016479    0.036806    0.057936   -0.036970    0.347106    0.079032   -0.502628    0.029868   -0.208650   -0.064193   -0.012208   -0.020538    0.040529   -0.003915   -0.006623   -0.039735    0.013151    0.000132   -0.013597    0.040664    0.028650   -0.023036   -0.082074    0.277885    0.324843   -0.006624    0.002380    0.001587
  5Y    -0.000090   -0.035837   -0.337569    0.255199    1.658864   -0.996506   -0.859207    1.439876   -0.082136   -0.189641   -0.801425    0.551848   -0.277186   -4.068041    0.425863    0.082908   -0.812975   -0.482134   -0.071586   -0.050062    0.150610   -0.008841   -0.038061    0.017032   -0.023266   -0.079534   -0.006096    0.211286   -0.109065    0.112328    0.025954    0.018767    0.005480    0.071942    0.018086   -0.055092    0.041662   -0.010632   -0.020870    0.233981    0.095855   -0.139854    0.013549   -0.001812    0.003360   -0.026042   -0.007226    0.007093    0.064688    1.178395    0.109001    0.027262    0.011838   -0.023995   -0.129461   -0.032757    0.099444    0.012374   -0.115856   -0.089218    0.007499   -0.004821    0.007385   -0.055426    0.034926    0.068765   -0.009997   -0.013526    0.002179    0.007979   -0.015301    0.057216    0.210673    1.217260    0.416635    0.000942    0.004496    0.036136   -0.021579   -0.028859    0.001465   -0.334135   -0.242462    0.016961   -0.008867   -0.040538   -0.125366    0.097180    0.037295    0.073113   -0.001259   -0.017884   -0.004992    0.016778    0.006042   -0.065924   -0.032106    0.121509    0.018115    0.061673    0.105220   -0.089917    0.382131   -0.440358   -0.357312   -0.056344    0.064109    0.103187   -0.077475    0.027316    0.026602   -0.013020   -0.030649   -0.080112    0.004052    0.011296    0.001406    0.075712    0.058026   -0.084682    0.283625    0.861161    0.716760    0.006476    0.027345    0.013786
  5Z     0.056802    0.076230   -0.014964    0.158216    0.262583   -0.644721    0.589110   -0.068441   35.346210   -0.023942   -0.011674    0.426601   -0.071903    0.426089  -36.199086   -0.155321   -0.004579    0.588345    0.070250   -0.024569   -0.123120    0.004224   -0.004028    0.012266    0.014701   -0.066011   -0.050876   -0.069644    0.173050   -0.037699    0.002782   -0.002960    0.008025    0.001016   -0.126887   -0.004093    0.006317   -0.046078    0.022804    0.247891   -0.243485   -0.021237    0.058543   -0.006154   -0.061992    0.045303   -0.008281   -0.006691   -0.051061   -0.282973    0.223257    0.025677    0.015141   -0.044079    0.119926   -0.010599   -0.047551   -0.070543    0.053449    0.058370    0.016123   -0.020522   -0.047440   -0.045517   -0.050711   -0.023459    0.021188    0.024237   -0.001007   -0.050658    0.004053   -0.093868   -0.129278   -0.112027    0.113598   -0.038700    0.107168   -0.066080    0.001201    0.007536   -0.030611    0.132209    0.313484    0.321118    0.038370    0.081183    0.008493    0.008027   -0.021169   -0.008979   -0.004519   -0.008805   -0.003082   -0.031011    0.031252    0.045531   -0.004641   -0.014864   -0.016942   -0.042952   -0.062859    0.032213   -0.845088   -0.016156    0.605126   -0.020848    0.167102   -0.023758    0.048014   -0.044155   -0.007909   -0.014424   -0.023569    0.147512   -0.002814    0.005488    0.038122   -0.022703   -0.043454    0.050261    0.024378   -0.412025   -0.459857    0.005299   -0.011011   -0.008750
  6X     0.006654    0.002371   -0.042374   -0.178018   -0.246487   -0.282567   24.207397  -10.732758   11.792603    0.971699   -0.387794    1.143660   -0.500335    0.082751   -0.154680  -24.526488   10.020989  -12.689041   -0.013699   -0.037486    0.001471    0.005944   -0.020128    0.004111    0.003400    0.065856    0.048111    0.129586   -0.081334    0.023997    0.003728    0.013689    0.004459    0.033222   -0.008780   -0.014954    0.008563    0.007060   -0.006541    0.047431   -0.018110    0.039992    0.021056   -0.004744    0.054390    0.004094    0.004327   -0.006846    0.189375    0.667475    0.064077   -0.042064   -0.045303    0.193673    0.034329   -0.005698    0.025695   -0.038504    0.134251   -0.052889    0.015780   -0.007659   -0.000404   -0.008299    0.028233    0.035860   -0.006979    0.003526    0.000764    0.008281    0.044529    0.097048   -0.207986    0.459846   -0.159075    0.061136   -0.027552    0.044775   -0.018399   -0.015032   -0.016741    0.093133    0.026210   -0.137663    0.045912    0.066102    0.027151    0.011897   -0.026366    0.005404   -0.000525    0.012591   -0.009006    0.005042   -0.019641    0.005468   -0.081324    0.017215    0.024888   -0.016644   -0.009172   -0.013929   -0.059206    0.018766   -0.019449   -0.060520    0.022099    0.007803   -0.009010    0.025605   -0.016012   -0.053794   -0.004431   -0.003823   -0.003477    0.007296    0.022492    0.003073    0.029858   -0.081399   -0.091529   -0.062527    0.034276    0.006068    0.000356    0.005225
  6Y    -0.040042    0.188002   -0.250309    1.257740    0.948826    0.775675  -10.869263    6.730267   -6.366968   -0.263306   -0.702618   -0.285006   -0.257987   -0.812930   -0.005050   10.017596   -8.457042    6.010721   -0.029205   -0.092048    0.007351   -0.010151   -0.009642   -0.000755    0.000366   -0.074583   -0.026020    0.209707   -0.117819    0.085872   -0.004075   -0.002473   -0.002375    0.057696    0.033835   -0.067427    0.036679   -0.027067   -0.002678    0.052536    0.014721   -0.065131    0.031315    0.035684   -0.036908    0.000474   -0.008780    0.005550   -0.042928    1.042889   -0.084382    0.012783    0.048719    0.060696    0.011791   -0.035816    0.059087   -0.065045   -0.007474   -0.030789   -0.006704   -0.000250    0.000667   -0.052317    0.006296    0.057522    0.011394    0.001292    0.012721    0.016766   -0.038080   -0.009606   -0.193371    1.363448   -0.187223    0.041300   -0.026603    0.066776   -0.021018   -0.034916   -0.016076   -0.016574   -0.070420   -0.018949    0.067897    0.038327   -0.069125    0.090225   -0.030681    0.058923    0.010263   -0.003458    0.003212   -0.007625   -0.008193   -0.012283   -0.003912    0.089680    0.065234   -0.031873    0.054983   -0.047753   -0.024217   -0.013122   -0.035569    0.038112   -0.043500    0.043572    0.061800   -0.045784    0.041385   -0.010350   -0.051544    0.001202    0.003288    0.027337   -0.007389   -0.025844    0.024986   -0.040728    0.013674    0.098375    0.321804   -0.067598   -0.032823   -0.009470
  6Z    -0.043759    0.170389   -0.024449   -0.431904   -0.049176    0.053821   12.270487   -6.484309   11.217690   -1.284636    0.297609   -0.950337    1.944671   -0.482295    0.588648  -12.685572    6.011165  -10.948683   -0.015211   -0.040686    0.014799   -0.005514   -0.011821    0.002823   -0.000833   -0.015313    0.000247    0.077305   -0.071221    0.057842    0.002279    0.006526   -0.007472    0.063468   -0.018008   -0.082042    0.009546    0.013176   -0.014437    0.004624   -0.023732   -0.067267    0.024537    0.021737   -0.020169   -0.016192    0.008221    0.011159    0.126902    0.372252    0.053469    0.109223    0.073365   -0.146042    0.014668   -0.000273   -0.030630    0.000785    0.054116   -0.062544   -0.009987    0.011026   -0.003956    0.005434    0.010830   -0.013821   -0.008082   -0.005591   -0.029979   -0.007954   -0.164699    0.002283   -0.075396    0.216045   -0.053885    0.004525    0.023508    0.023996   -0.012828   -0.004623    0.005076   -0.037435    0.023062   -0.088028    0.041823    0.029064   -0.041145    0.027571   -0.016578   -0.002486    0.005382    0.003403    0.018140    0.007225   -0.003646   -0.015038    0.034476    0.016217    0.014449    0.004096   -0.004416    0.011177    0.031396   -0.042926    0.068502   -0.045262    0.096798    0.109163   -0.011580    0.011664    0.011913   -0.089577    0.060793    0.213139    0.007520   -0.004437   -0.039788   -0.024163   -0.051664    0.080404    0.005940   -0.029233    0.079708   -0.017998   -0.006320    0.003752
  7X    -0.053112    0.051794    0.007911    0.091989    0.010092   -0.011492    0.006687   -0.046516   -0.005799   -0.004737   -0.027921   -0.010958   -0.041024   -0.071587    0.070242   -0.013699   -0.029207   -0.015210   -8.549707    1.007714    0.311409   -0.573893   -0.678833   -0.595900    1.066126    0.697700   -1.523150    0.243089    0.134339    0.020071   -0.087566   -0.091146   -0.021655    0.136423    0.165567   -0.096318   -0.090294    0.014917   -0.006766   -0.586958    0.028880   -0.044267    0.256321   -0.059172   -0.000055    0.469414   -0.083600    0.093706   -0.222016    0.054877    0.160416    0.026408    0.014965    0.014523    1.290605    0.760960    1.654478    0.118434   -0.185728   -0.019488    0.173082   -0.005010    0.185666    0.064194   -0.063123   -0.021157   -0.005336    0.035169    0.048739    0.041815   -0.011162    0.017891    0.023285   -0.036345   -0.146880    0.060634    0.242381    0.112594    0.088409   -0.055383    1.421140   -0.172378   -0.537976   -1.346328   -0.105363   -0.082034   -0.024695    0.020644    0.017411    0.010519    0.057823    0.105638    0.098083    4.471060   -0.398014   -5.579939   -0.831518   -0.401563   -0.178020   -1.066433   -0.652326    0.091412    4.348505   -0.531885    5.698664   -0.031880    0.094989    0.188834    0.160371    0.461527   -0.205468   -0.194197    0.072736   -0.103525   -0.714243   -0.095375   -0.369336    0.109644   -0.135176   -0.135849   -0.022965    0.412033    0.282189    0.042357   -0.104607   -0.026233
  7Y     0.177122   -0.142185   -0.039874    0.042255   -0.011475    0.022157   -0.003679    0.012720   -0.015171   -0.013974   -0.075874   -0.016776    0.023347   -0.050066   -0.024577   -0.037484   -0.092047   -0.040684    1.007719   -5.490825    0.591617   -0.587230    1.111119    1.764579    1.102197   -0.207138   -0.983108    0.144730    0.034966    0.022784    0.182846    0.156059    0.147548    0.263654    0.454236   -0.219897   -0.029648    0.369327   -0.004418   -0.256779    0.888799   -1.616694    0.123385   -0.040440   -0.024855    0.058379   -0.034800    0.006141   -0.088619    0.351899    0.077379    0.011037    0.046628    0.015373    0.521980   -0.516278    0.565087   -0.312668    0.348291    0.055342   -0.001548   -0.039186   -0.066939   -0.304658    0.278464   -0.034242    0.037951    0.034211    0.090155   -0.002222    0.026829    0.004661   -0.087042    0.088999    0.192506   -0.000011    0.043067    0.040178   -0.276486   -0.558961   -0.569706   -0.283870   -0.121845    1.235160    0.032471    0.081049    0.063798    0.022730    0.041999    0.038228    0.042609   -0.069740    0.093726   -0.380011    3.009048    1.450333   -0.513174   -0.331654    0.066364   -0.246358   -0.115759   -0.065512   -0.523089    3.430931   -2.105320    0.125078   -1.177954    0.102118    0.032464   -1.230059   -0.141094   -0.070697    0.020031   -0.009399    0.061086    0.218136    0.013930   -0.048604   -0.141449   -0.097156    0.263311   -0.596697   -0.403259   -0.208502   -0.002379   -0.180479
  7Z    -0.104475    0.074618   -0.086584    0.026008    0.062824   -0.000134    0.089952    0.124522   -0.070534    0.012411    0.000470    0.008135    0.027849    0.150586   -0.123015    0.001481    0.007359    0.014769    0.311501    0.592147  -59.532833   -0.990933    2.964237    1.581038   -3.051895   -1.352676    1.420244    0.038221    0.010646   -0.441675    0.180566    0.329895    0.078123   -0.459057   -0.803899    0.165935   -0.008969   -0.069454   -0.563011    0.527682   -2.925010    1.816316   -0.314841    0.037956    0.001687    0.974725   -0.135469    0.029732    0.089161   -0.134987   -0.122157    0.000772    0.117210    0.027423    3.026961    1.112793    1.333000   -0.600719    0.832918    0.054335    0.269110    0.113304    0.604200    0.321639   -0.394773   -0.035115    0.051806    0.085758    0.110364   -0.032017   -0.048625    0.068498   -0.109017    0.027251    0.678073    0.196832    0.314486    0.099576    2.041402   -0.061965    3.555269   -1.141238    1.993383    3.960248    0.268188    0.494895    0.240555    0.085543    0.064185    0.064433    0.321957    0.445404    0.071323   -5.088585    1.556127   21.741286    1.518271    0.817008    0.536882   -1.623186   -0.894867    0.446630    5.410263   -2.154550   23.741983   -0.124540    2.091640    0.697275   -0.047445   -1.990649    0.695493    0.078723   -0.060511   -0.216192   -2.179245   -0.745311   -0.931647   -0.150254   -0.321000   -0.160408    0.359904   -2.018327   -1.392177   -0.204510   -0.309550   -0.167345
  8X    -0.157063   -0.030937   -0.084467    0.021801   -0.051806   -0.010033   -0.002735    0.063343   -0.003246   -0.025180   -0.002269    0.023739    0.004822   -0.008840    0.004223    0.005945   -0.010152   -0.005514   -0.573884   -0.587219   -0.991282   -7.439238    2.141681    2.532925   -0.019112    1.439801    0.027509    0.072216    0.030230    0.140354    0.338896    1.240974    0.405468    0.107196    0.152432   -0.155248   -0.632332    0.386448   -0.642474   -0.041703    0.000545   -0.087275    0.197952    0.098215    0.051883    0.360410   -0.106413    0.084707    0.035178    0.053582    0.033099    0.115717    0.018678    0.110279   -0.075646   -0.031977   -0.033534    0.474453   -1.926553    0.134886    0.122354   -0.000679    0.385687   -0.065569    0.004119   -0.015096    0.051000    0.008175    0.336816    0.046383   -0.002898    0.046483    0.055378   -0.169472    0.181406    0.071395   -0.019679    0.022103    0.791395   -1.328957    0.534648    0.156835   -0.246983   -0.214464    0.198376   -0.015120    0.044415    0.334363    0.118740    0.117893    0.461792    0.088031    0.225387    4.368103   -5.151149   -0.939350   -0.504810   -0.326035   -0.089195   -0.186438    0.130695   -0.147122    0.191645   -0.017295    0.445097    0.145332    0.001032    0.359443    3.687562    3.782133   -0.840052   -0.208014   -0.026318   -0.272487   -0.901372   -0.112395   -0.643816   -0.221215   -0.002871   -0.244555   -0.664190    0.484607   -0.148459   -0.697998   -0.067446   -0.680781
  8Y     0.040853   -0.137119    0.140378   -0.003796   -0.205417   -0.043083   -0.002175   -0.141762    0.047572    0.006711   -0.012447   -0.014981   -0.003585   -0.038061   -0.004030   -0.020129   -0.009640   -0.011821   -0.678462    1.110961    2.964207    2.142583  -56.767173    1.279104    2.376855    3.512882    0.310957    0.244463    0.162509    0.289275    2.687467    2.090700    1.136457    0.474981    0.467307   -0.551777    0.560245    1.026308   -2.889145    0.008392   -0.472242   -0.015255    0.350595   -0.072772   -0.068666   -0.440908    0.037148   -0.018806   -0.066711    0.274338    0.108360   -0.004940   -0.072579    0.001009    0.202119    0.064036    0.262876   -2.624278    3.657065   -0.346239   -0.122581   -0.115003   -0.386865   -0.212126    0.062867   -0.289994    0.070050   -0.122458    0.438073    0.029293    0.062015   -0.094312   -0.197650    0.432211   -0.386265   -0.042604    0.067090    0.085439   -2.751577    1.629393   -1.069600   -0.443155    0.613168    0.586060   -0.538495   -0.044251   -0.000241    0.488693    0.087851    0.095956    0.090925   -0.635460    0.030576   -5.090517   21.437910    3.943417   -1.964918   -0.700120   -0.220551   -0.003690   -0.162734   -0.211458   -0.243129    0.261806   -1.753512    0.208133    0.291568    1.730664    3.690669   21.525700   -4.984232   -0.149616    0.098411    0.165414    1.588423    0.999625    0.967897    0.190633    0.076734   -0.197931    1.924129   -1.135597    0.234716   -1.771169    0.795233   -1.259641
  8Z    -0.249006    0.151419   -0.057994    0.004748   -0.033373   -0.036635    0.018157    0.020340   -0.054108    0.020671    0.006540   -0.007531    0.002925    0.017035    0.012259    0.004110   -0.000755    0.002823   -0.595953    1.764628    1.581409    2.533025    1.278481   -8.284169   -0.140636   -0.325560   -0.614447    0.046809   -0.002382   -0.005599    0.605966    0.902985   -0.450138   -0.098995   -0.167749    0.353891   -0.383834   -1.676886    1.623848   -0.014244    0.034925    0.269744    0.032611   -0.069117    0.010029    0.188889   -0.031924    0.025146   -0.014885    0.068260    0.011482   -0.016295    0.008489    0.036719    0.286103    0.127552    0.146322   -0.048293    0.062727   -0.524381    0.090947   -0.053794    0.131434    0.307560   -0.148647    0.171383    0.103489    0.077074    0.118330    0.031132   -0.077112    0.086613   -0.001971   -0.049511    0.029373    0.051517    0.073156    0.060923    0.869938   -0.932479   -0.345966   -0.087427    0.109030    0.321305    0.082679    0.080546    0.055664    0.168753    0.039477    0.027078    0.197472    0.039269   -0.029231   -1.086568    4.261490    4.079493   -0.003065    0.160159   -0.086735   -0.276692   -0.116688   -0.038475   -0.327290   -0.107052   -1.191428   -0.322585    0.017787   -1.278944   -0.892194   -5.285702    4.588233   -0.029761    0.050380   -0.133049   -0.498855    0.068602   -0.143932   -0.077368   -0.061776   -0.145676   -0.092894   -0.106383   -0.196608   -0.388689   -0.173462   -0.118456
  9X    -0.193122   -0.038050    0.071772    0.187463   -0.344969   -0.120240    0.003202   -0.011188    0.052751   -0.014774    0.019785    0.047071   -0.017831   -0.023261    0.014703    0.003400    0.000372   -0.000836    1.065812    1.102208   -3.052193   -0.018915    2.376922   -0.140779  -45.222835  -21.871308   -0.657669    0.770521    0.774208    2.629776    0.113107    0.206748    0.029002    1.719520    2.583858   -1.046111    0.084411    0.269345   -0.520703    0.045626    0.653719   -0.338967    4.248590   -1.184029    0.315910    0.735195   -0.237911    0.270633   -0.471254   -0.338686   -0.033403    0.235394   -0.448362    0.024049   -0.354701   -0.175790   -0.030213   -0.124434    0.196784   -0.039291    0.473443   -0.028674    0.986631    0.337936    0.084871   -0.106793    0.023456    0.019576    0.077585    0.537509    0.073071   -0.054715    0.040850   -0.019747   -0.092023   -0.030327    0.038837    0.250047    4.236293    1.167523    1.556104    0.075012   -0.115003   -0.351118   -0.044053   -0.062006    0.001804    0.074457    0.050950    0.004595    0.309091    0.487192    0.109043   16.147763   10.141545   -2.834621   18.793734    6.039516    3.575341    0.136879    0.503220   -1.456524    0.604221   -0.117597    1.496569   -0.846717   -1.052250    1.014448   -0.085990   -0.935917    0.365281   -1.806930    0.829945   -0.692301   -1.684493   -0.595505   -1.218898   -0.000364    0.170781   -0.151400    0.013760    0.065009    0.162058   -0.099903   -0.255734   -0.116374
  9Y    -0.045180    0.065322    0.000529    0.279013    0.640424   -0.147474   -0.074486   -0.442314   -0.062888   -0.042191    0.063273    0.017305   -0.003552   -0.079572   -0.066001    0.065835   -0.074614   -0.015320    0.697569   -0.207117   -1.353175    1.439961    3.513600   -0.325556  -21.865003  -20.391614   -0.081091    0.718107    0.069991    1.459626    0.313933    0.378826    0.122428    2.258849    1.990482   -0.868627    0.157068    0.331151   -0.714768    0.109057    0.484998   -0.257641   -0.169113   -0.723230   -0.026688    0.256650   -0.139329    0.125158   -0.949122    1.562805    1.854896   -0.017171    0.043063    0.063335   -0.184184   -0.155665   -0.008879   -0.249795    0.358406   -0.036187    0.058669   -0.010913    0.102389    0.347434    0.056442   -0.130433    0.012876    0.043516    0.051570   -0.057317   -0.045712    0.034344   -0.004847    0.043533   -0.041450   -0.030494    0.029717    0.217709    1.014898   -0.365049    0.345806    0.040798   -0.006876   -0.192878   -0.059694    0.028882   -0.006109    0.043095    0.037955    0.005271    0.117856    0.110841    0.022327   10.446236   11.103274   -2.471468    6.414535    4.460850    0.881334    0.178712    0.277106   -0.663232    0.245917   -0.096465    0.965590   -0.783773   -0.828528    0.995112   -0.147411   -1.660216    0.615762    0.009358    0.012588   -0.007138   -0.560259   -0.116861   -0.292585    0.062583   -0.123642   -0.055647    0.168646   -0.110461    0.091545   -0.214061   -0.128863   -0.146797
  9Z     0.019782   -0.013292   -0.022466    0.153805    0.489959    0.021941   -0.013618   -0.193308   -0.036155   -0.016187    0.029907    0.012661    0.036346   -0.006105   -0.050882    0.048110   -0.026028    0.000246   -1.523130   -0.983117    1.420535    0.027512    0.310746   -0.614424   -0.656455   -0.081645   -7.546139    1.334208    0.770277    1.219506   -0.008431    0.008037    0.030610   -0.837330   -0.816566   -0.230791   -0.024678   -0.066390   -0.011422   -0.018735   -0.388973    0.194045   -0.277857    0.128272   -0.509585    0.348988   -0.152481    0.143405   -0.470568    1.090417    0.528999   -0.022462    0.047084    0.044103    0.045789   -0.027557    0.217110   -0.041740    0.040478    0.040656    0.054897    0.007828    0.020971   -0.073749   -0.077307    0.036352    0.009411    0.027820    0.040164    0.016215    0.008433    0.053468   -0.028214    0.030047    0.070975   -0.046647    0.140663    0.269709    1.263795    0.305680   -0.218213   -0.117235    0.138918    0.299463   -0.030473    0.077097    0.061443    0.009402    0.004888    0.019450    0.107912    0.094406    0.020650   -2.918128   -2.391488    3.794137    4.150073    1.071547    3.702315   -0.077920    0.219757   -1.048672   -0.192645    0.170292   -1.077843    0.211597    0.457313   -0.153371    0.028019    0.005415   -0.065764   -0.038261    0.001733   -0.085781   -0.616428   -0.034090   -0.189763    0.107712   -0.169886   -0.174709    0.086289   -0.188031   -0.207644   -0.008971   -0.060748   -0.019289
 10X    -0.149893   -0.067619    0.140181    0.406090   -2.468190    0.054262    0.089092    0.568469    0.117234   -0.050050    0.156166    0.022596   -0.008311    0.211312   -0.069650    0.129594    0.209738    0.077310    0.243092    0.144737    0.038229    0.072217    0.244492    0.046805    0.770632    0.718148    1.334151   -7.858945    1.199833   -0.784775    0.018104   -0.000273   -0.004471   -0.373910    0.169931   -0.474534    0.022084    0.108197   -0.034742    0.107425    0.344181   -0.078368    0.107725   -0.928676   -1.188425    0.387507   -0.984727    1.474486    1.929477   -1.201991    0.767150    0.104440   -0.253453   -0.057060    0.765083    1.165157   -1.511810    0.048865   -0.001283   -0.024291    0.237579   -0.243332   -0.010520   -0.006740    0.092319   -0.099040    0.023702   -0.083456   -0.082277    0.188943    0.020303   -0.125215    0.040296   -0.048420   -0.136456   -0.495933   -0.113352   -0.350680    0.508436    0.046463    0.239317    0.173377   -0.075277   -0.117096    0.000004   -0.052506   -0.017541    0.059582   -0.014269   -0.037089    0.112641   -0.253361    0.034853   -0.796826   -0.466905   -0.015007    2.522369    0.862920    1.648905    3.250916    0.228514   -1.351146   -0.667158   -0.294123   -0.074628   -0.000318   -0.342205    0.126377   -0.035375   -0.195615    0.064006   -0.674839    0.457867    0.303255   -0.902304    0.514331   -0.233782   -0.113577    0.307535    0.138648   -0.147617    0.128175    0.184809   -0.037474    0.190246    0.066027
 10Y     0.018275    0.126130   -0.075851   -0.236451    2.820583   -0.082122   -0.116573   -0.645867   -0.068304    0.088764   -0.029708   -0.064539   -0.026502   -0.109090    0.173059   -0.081319   -0.117840   -0.071218    0.134356    0.034970    0.010650    0.030233    0.162530   -0.002383    0.774387    0.070024    0.770260    1.199945   -9.917698    2.041919   -0.006129    0.054128   -0.000306    0.049318    0.090059   -1.187413    0.067123    0.118257   -0.174764    0.139369    0.311851   -0.081522   -1.097383    0.410049    1.365959   -0.864847    0.108632   -1.142784   -1.975041   -0.729170   -0.623269   -0.172049    0.356198    0.070578    1.397440    0.294309   -1.145408    0.002281    0.027235   -0.009361   -0.278615    0.154286    0.041911    0.124581   -0.001462   -0.035525   -0.054854    0.111444    0.189355   -0.265487   -0.045934    0.112648    0.012170    0.061623    0.015973   -0.389339    0.062851    1.543122   -0.078178    0.022378    0.000437    0.217008   -0.021103   -0.133944   -0.133569   -0.024198    0.016681    0.001635    0.033870    0.015263   -0.097924    0.277539   -0.007122   -0.411257   -0.383759    0.100186    0.815070    3.805268    4.005255    0.285607    4.933691   -5.423352   -0.850526   -0.415042   -0.104946   -0.407306   -0.437483    0.317320   -0.030661   -0.160459    0.095655    1.008883   -0.453213   -0.020892    0.743400   -0.437013   -0.076158    0.403709   -0.447507   -0.337645    0.010744    0.131674    0.070788    0.049713   -0.203036   -0.088194
 10Z     0.216547   -0.008111   -0.073131   -0.090944   -0.534357    0.304714    0.097055    0.191004   -0.013066   -0.013629    0.036507    0.023963    0.019622    0.112332   -0.037696    0.023994    0.085880    0.057843    0.020078    0.022783   -0.441680    0.140345    0.289290   -0.005601    2.629776    1.459349    1.219205   -0.784543    2.042177  -54.508276    0.052937   -0.000403    0.076710   -0.729072   -2.044656    3.111532   -0.128554   -0.169552    0.522210   -0.320571   -0.814904    0.045603   -2.189331    2.331303    1.630345    2.367439   -2.111476    1.836975    1.166333   -0.502834   -0.675755   -0.445470    0.950455   -0.006958   -2.700644   -1.977150    1.185685   -0.093000    0.055502    0.037947    0.049534   -0.026415   -0.563912   -0.425740   -0.111659    0.085837   -0.066120    0.210710    0.618372   -0.418450    0.017416    0.054853   -0.082337   -0.004001    0.116186   -1.309437    2.156590    3.681307    0.892390    0.049968    0.147511   -0.370856    0.000724    0.100133   -0.557573    0.047326    0.184251   -0.091127   -0.050729    0.062380    0.231030   -0.443231   -0.002651   -1.564166   -0.905361    0.508083    0.934664    4.170815   19.622904   -1.166002   -5.352892   21.902889    1.538719    0.810035    0.536121    1.411983    1.475125   -0.940784    0.016622   -0.120264   -0.202311    1.829898   -0.991070    0.628043   -1.855814    1.010209    0.661909    1.431289   -1.466791   -1.114316    0.355040   -0.044387   -0.159343   -0.021917    0.154744   -0.218034
 11X    -1.432592   -0.615068   -0.053603   -0.015770   -0.004822   -0.007364   -0.008361    0.042081   -0.103740    0.003338   -0.002003    0.015433    0.006586    0.025950    0.002780    0.003727   -0.004076    0.002279   -0.087565    0.182858    0.180576    0.338702    2.687777    0.606100    0.113108    0.313954   -0.008431    0.018104   -0.006128    0.052936  -39.075519   -1.932387  -25.217780   -0.077487   -0.069534    0.207845   -0.119747    0.363259    2.008543    0.050349    0.088098    0.180831    0.073545   -0.017202    0.051480    0.176012   -0.349851   -0.011894    0.013270    0.011836   -0.004642    0.126720   -0.084730    0.199572    0.101258    0.008743    0.040525    4.149433   -1.032866    1.280553   -0.020199   -0.211580    0.261048    0.667798   -0.196771    0.184589    0.019356   -0.383261    1.987856    0.266465    0.292086   -0.088729    0.413867   -0.101035    0.753137   -0.040915    0.084885    0.225556   -0.405550   -0.050772   -0.185232    0.240473   -0.366269   -0.135716    0.850749    0.112008    0.212370    3.714408    0.878201    1.180972    0.847255   -2.916865    0.613180    0.580059   -1.265903   -0.062264   -0.086200   -0.041134   -0.081978   -0.109310    0.044354   -0.105510   -0.178564    0.066858   -0.016858   -0.251171    0.030802   -0.952246   15.037707    6.972420    9.704534   -0.168039    0.009903   -0.108281    0.389728    1.447552   -0.204095   -0.447371   -0.134518   -0.954101   -1.757460    1.293123   -0.504683   16.079802   -5.169972    8.854450
 11Y    -0.209478   -0.012881    0.016926    0.001145    0.001425   -0.003435   -0.003375   -0.046734    0.006579    0.004767    0.004707   -0.019449   -0.008593    0.018767   -0.002954    0.013692   -0.002473    0.006527   -0.091134    0.156056    0.329914    1.241043    2.091421    0.903007    0.206748    0.378844    0.008041   -0.000274    0.054125   -0.000403   -1.932542  -12.977931   -2.206208   -0.049001   -0.044517    0.057088    0.123272   -0.541709    0.300145   -0.019987    0.061208    0.078660    0.022784    0.039998   -0.068997   -0.242829    0.344796    0.005509   -0.008729    0.012235    0.008995   -0.008532    0.046031   -0.076123   -0.023447    0.048915    0.069796   -0.803090   -0.492318   -0.250305    0.040738    0.142563   -0.341300    0.206657   -0.080342    0.018582   -0.139644   -0.533380   -0.276743    0.117562    0.063550   -0.072505    0.021503    0.040226    0.023680    0.032504   -0.051203   -0.053307   -0.003306    0.238108   -0.010645   -0.086209   -0.003407    0.045571   -0.144104   -0.052337   -0.008107    1.236368   -0.369111    0.355181   -1.543581    1.744928   -0.800620    0.353095   -1.255584   -0.313524   -0.172747   -0.114990   -0.014845    0.152848   -0.120824    0.017513    0.039197   -0.121621   -0.310234   -0.046110    0.032798   -0.236169    7.209919    7.136902    5.724937   -0.049707   -0.103360    0.273683   -0.119001   -1.096061    0.379726    0.089671    0.095726    0.117371    0.241376   -0.019389    0.051489   -5.649468    5.286842   -3.733047
 11Z    -0.655249   -0.172026   -0.012982    0.005450   -0.004355   -0.032039   -0.011715    0.005238   -0.029207   -0.002405    0.011059    0.013175    0.001103    0.005481    0.008027    0.004456   -0.002377   -0.007472   -0.021653    0.147554    0.078127    0.405347    1.136925   -0.450057    0.029003    0.122442    0.030609   -0.004471   -0.000306    0.076713  -25.213896   -2.206355  -24.300798   -0.145821   -0.188640    0.390997    1.399041    0.764284    3.879509    0.017336    0.383150    0.373978    0.052619   -0.081706    0.068025    0.030388   -0.076979    0.032064   -0.021629    0.002587    0.036576    0.152064   -0.371510    0.412334    0.063840    0.083082    0.065811    1.616837   -0.343121   -0.254313    0.016851   -0.141163    0.075125    0.618612   -0.187596    0.337510    1.497392   -0.753912    3.771978    0.098052    0.041312   -0.008025    0.214727   -0.032835    0.186008   -0.098945    0.220732    0.427220   -0.187278    0.007428   -0.100622    0.099178   -0.084331   -0.029212    0.694802    0.215159    0.301688    1.651039    0.355276   -0.289130    0.440214   -0.951618   -0.517488    0.243660   -0.705624    0.004146   -0.001256    0.135174   -0.204270   -0.011805   -0.168896   -0.218251   -0.070647   -0.248662   -0.098525   -0.323268    0.003866   -1.783935    9.814861    5.653634   10.741991   -0.071696    0.259002   -0.111887    0.119171    0.620134   -0.029200   -0.586471   -0.167362   -1.691442   -0.846262    0.411766   -0.144791    8.988425   -3.695912    9.002037
 12X    -1.064938    1.085246    0.130682   -0.275022   -1.749136   -0.374479    0.121263    0.598397    0.116859   -0.032471   -0.002208    0.038076   -0.002192    0.071955    0.001017    0.033226    0.057706    0.063468    0.136413    0.263653   -0.459081    0.107193    0.475012   -0.099006    1.719751    2.258899   -0.837315   -0.373943    0.049307   -0.729198   -0.077488   -0.048999   -0.145839  -18.738784  -13.577069   12.474660   -0.356346    0.228610   -0.889008   -0.271724    1.217553   -0.347927   -0.380582   -0.607695    0.340383    0.006620    0.064417   -0.038723    1.395036    1.155935   -0.792360    0.071263   -0.172492   -0.037932    0.155205    0.230762   -0.082953    0.093768   -0.027955   -0.124562    0.037713   -0.020016    0.190043    3.148650    0.336044   -1.136873    0.033587   -0.020549   -0.017800    0.065634   -0.270363    0.066878    0.048664   -0.303791   -0.234844    0.019959   -0.019584   -0.041790    0.262630    0.098122    0.112738   -0.100174    0.136122    0.001777    0.048443   -0.017571   -0.054287    0.417377   -0.068570   -0.045069    0.061251    0.027469    0.030942   -0.873882   -0.743896    0.241706    2.795165    2.382331   -1.140682   -0.050397   -0.120866    0.319362    0.054295   -0.731251    0.383533   12.644534    7.599793   -7.301693   -0.097101   -0.126985    0.626223   -0.327179    0.258072   -0.223385   -0.181337   -0.070820   -0.217082   -0.041111    0.136151    0.019959   -0.093554    0.016168    0.153459   -0.139412   -0.047908    0.060120
 12Y    -0.261980    0.457652   -0.113744    0.139799    1.112409    0.089829   -0.068656   -0.309189   -0.005183    0.099986    0.056906   -0.039450    0.081501    0.018121   -0.126893   -0.008763    0.033826   -0.018006    0.165569    0.454204   -0.803898    0.152423    0.467333   -0.167756    2.584055    1.990265   -0.816721    0.170018    0.090200   -2.044601   -0.069533   -0.044514   -0.188656  -13.577753  -33.270766   21.279594    0.487243   -0.078649   -2.001319    1.172163    4.011903   -1.013886   -2.197676    3.026272   -1.045195   -0.012383    0.078947   -0.142336   -0.356919   -0.883986   -0.109746   -0.314082    0.480145    0.055313    0.562775    0.605854   -0.157442    0.149745   -0.006018   -0.143629   -0.242163    0.069317   -0.400436    1.441753   -0.929873   -0.250928   -0.020204    0.026962   -0.047715   -0.329890   -0.195465    0.162484    0.052865   -0.017151   -0.015756    0.017236   -0.046564   -0.155362    0.266005    0.054553    0.038085   -0.166115    0.474928    0.108295    0.030492    0.092546    0.015432    0.080151   -0.031248    0.017825   -0.004105    0.054145   -0.071354   -1.283447   -0.856138    0.423206    2.526710   17.212739   -9.555866   -0.224438   -0.198214    0.928729   -0.106561   -1.966042    0.762636    7.298042    9.186549   -5.853735   -0.184889   -0.162622    0.849182    1.963557   -0.526918    0.325241   -0.059263   -0.115325    0.182415    0.025752   -0.205701    0.086194    0.000844   -0.201582   -0.123170    0.020136   -0.009813    0.088325
 12Z     0.410586   -0.467299    0.017200    0.525740    1.798815    0.569894   -0.119292   -0.568836    0.004722    0.078711    0.058896   -0.024692    0.037355   -0.055104   -0.004113   -0.014945   -0.067430   -0.082040   -0.096321   -0.219896    0.165947   -0.155231   -0.551777    0.353872   -1.046395   -0.868532   -0.230755   -0.474549   -1.187542    3.112112    0.207830    0.057068    0.391002   12.474111   21.275938  -21.659698   -1.101358   -1.149470    3.311678   -0.329214   -1.120815   -0.309540    0.697947   -1.067315   -0.360650    0.195027   -0.190724    0.230643   -1.218218   -1.660045    0.380879    0.086256   -0.106144    0.034749   -0.366914   -0.368901    0.239758   -0.378106    0.172006    0.316375    0.080837   -0.042390    0.087837   -1.239595    0.023223   -0.474977    0.006841    0.001755    0.077363    0.105280    0.155066   -0.093849   -0.063939    0.229011    0.061538   -0.092641    0.154480    0.247129   -0.074670   -0.062443   -0.001667    0.007351   -0.094804   -0.021909   -0.090603   -0.011254    0.056545   -0.079777    0.047271    0.037929    0.028579   -0.071691    0.059199    0.572130    0.578397   -0.132375   -1.254163   -9.829689    8.871146    0.116398    0.348468   -1.490924    0.183644    0.740938   -0.196439   -7.380502   -6.164066    8.690723    0.371211    0.051204   -1.644288   -0.657756    0.171851   -0.062455   -0.130069    0.138485   -0.061670    0.107636   -0.062642   -0.186588    0.223971   -0.070016   -0.056715   -0.153184    0.055949   -0.222898
 13X    -0.755986    0.654284    0.047634   -0.015147    0.036626    0.038746    0.060696    0.125250   -0.003379   -0.004417    0.063510    0.000857    0.001741    0.041662    0.006315    0.008560    0.036675    0.009545   -0.090293   -0.029629   -0.008967   -0.632340    0.560653   -0.383784    0.084417    0.157078   -0.024677    0.022085    0.067121   -0.128565   -0.119914    0.123239    1.398915   -0.356466    0.487214   -1.101259   -8.666422   -0.754366    1.220904   -0.643152   -0.112423   -0.109870   -0.064988    0.088285   -0.005339    0.033060   -0.002117    0.010225    0.055561   -0.049238   -0.059139    0.052850    0.004927   -0.004946    0.046002    0.022309   -0.028027    1.220060   -0.895591   -1.511350    0.007748   -0.031067    0.045842    1.121289   -0.649347    1.939441    0.137096   -0.001639    0.183485    0.016738   -0.208846    0.076998    0.103996   -0.387043    0.025111    0.058418    0.018268    0.000034   -0.077004    0.070421   -0.011894    0.110748   -0.276989   -0.117563    0.345001    0.069791    0.067450    0.362201    0.032333    0.032194    0.052089   -0.070674    0.103884    0.178202   -0.428018   -0.168752   -0.037463   -0.391379    0.214933   -0.044545   -0.043440    0.012680    0.002688    0.039471    0.215372    4.320642    0.258213    4.927624    4.773049    0.518896   -6.101177    0.074789    0.081849   -0.069197    0.013011    0.098178   -0.040482   -0.243697   -0.089070   -0.076603   -0.954859    0.699533   -0.258825   -0.556045    0.065089   -0.364393
 13Y     0.168770   -0.115892    0.070649   -0.009554    0.078758    0.016981    0.005820   -0.061658   -0.016347    0.016617   -0.068810    0.012148    0.012017   -0.010630   -0.046082    0.007068   -0.027070    0.013175    0.014930    0.369317   -0.069461    0.386451    1.026520   -1.676829    0.269360    0.331166   -0.066399    0.108195    0.118257   -0.169569    0.363224   -0.541695    0.764198    0.228559   -0.078656   -1.149360   -0.754305   -5.319512    0.459299    0.169085    1.087651    1.842926    0.013963    0.099294   -0.091469   -0.002270    0.036169   -0.014919    0.085103    0.032450   -0.077233   -0.017670    0.030150   -0.008211    0.295085    0.265743    0.025432   -0.948164   -0.208868    0.799246   -0.033409    0.033141   -0.078763   -0.508995   -0.670039   -0.578446    0.003033   -0.047326    0.100255    0.010074    0.037335   -0.029189   -0.135401    0.149382    0.063249    0.016520    0.039193    0.010440   -0.186587    0.120356   -0.127045   -0.247324    0.377488    0.212099   -0.126313    0.031199    0.022294   -0.010178   -0.008743    0.007648   -0.047355   -0.110387   -0.094828    0.088934   -1.194806    0.131755   -0.329438   -0.564239    0.329656   -0.202041   -0.149049    0.075802   -0.094542   -1.295207   -0.046243    0.223802    3.240634    1.460110    0.514357    3.218657   -2.044454    0.057377   -0.121889    0.080910    0.193520    0.041909    0.146570    0.078812    0.032000   -0.008047    0.495360   -0.418062   -0.167495   -0.172491    0.215769   -0.084454
 13Z    -1.167611    0.871146    0.268358    0.146857   -0.110280   -0.137247    0.043748   -0.071498    0.009479    0.013809   -0.013434   -0.006213   -0.033875   -0.020860    0.022822   -0.006537   -0.002680   -0.014445   -0.006771   -0.004407   -0.563040   -0.642163   -2.889056    1.623305   -0.520689   -0.714760   -0.011418   -0.034751   -0.174744    0.522205    2.008252    0.299643    3.878656   -0.888550   -2.000986    3.310891    1.222097    0.459915  -58.533008    0.285068    3.011415    1.861171    0.111401   -0.485212    0.099985    0.098462   -0.035339    0.031181   -0.317856    0.115576    0.266668   -0.014795   -0.100652    0.035337    0.297402    0.396022   -0.055052   -2.876445    1.326513    1.299757    0.049390   -0.083780    0.107196    2.770676   -0.907128    1.548687    0.191403   -0.131889    0.689133    0.116600   -0.272980    0.079551   -0.017823    0.079919   -0.411178   -0.026387    0.046820    0.070752    0.226254   -0.300032    0.085184   -0.446969    0.864603    0.185463   -0.428662    0.019726   -0.032960    0.892596    0.136673    0.022982    0.408161   -0.406522    0.095478   -0.241591    1.990115    0.563221    0.566706    1.808108   -0.920100   -0.103226   -0.067220   -0.169480    0.032361   -2.160801    0.822580    5.028773    1.588569   20.910960   -5.835580   -2.055738   23.569865   -0.123685    0.290929   -0.128856   -0.252045    0.295334   -0.151242    0.092254    0.051503   -0.250100    1.505877   -1.216354    0.506288   -2.122138    0.573823   -1.102816
 14X    -0.599235    0.490620    0.076838   -0.192265   -0.618231    0.148293    0.208991    0.004103   -0.009540   -0.029737    0.010468   -0.054087   -0.133442    0.234010    0.248221    0.047413    0.052546    0.004608   -0.586954   -0.256790    0.527599   -0.041702    0.008392   -0.014246    0.045631    0.109062   -0.018736    0.107424    0.139372   -0.320593    0.050352   -0.019990    0.017333   -0.271780    1.172069   -0.329191   -0.643160    0.169086    0.284879   -5.652181    1.655754    1.147109   -0.068603    0.140058   -0.053154    0.203461   -0.014373   -0.010608    0.142600    0.344322    0.006712   -0.003811   -0.014767   -0.061866    0.882863    2.002406   -0.317197    0.092155   -0.191086   -0.059597    0.042932   -0.019947   -0.008464    0.812762   -2.070582   -0.212061    0.032205    0.022614    0.003147    0.043139   -0.283214    0.098434    0.048001   -0.329058   -0.400008    0.038896    0.255223    0.049303    0.059645    0.011302    0.040543   -0.114249   -1.534416   -0.518383   -0.136974   -0.148991   -0.076740    0.228365   -0.010525   -0.021722    0.082016    0.000617    0.010937    0.044753   -0.095056   -0.072191   -0.021691   -0.258800    0.384537   -0.767243   -0.454699    0.142406    2.939365    1.250382   -0.520625    3.304743   -2.379670   -0.665400    0.008326    0.084682    0.028870    0.046692    0.076600    0.003858   -0.207230    0.049571    0.019945    0.089657   -0.076376   -0.047434    0.028858    0.519829    0.540110   -0.160990   -0.026519    0.008164
 14Y     0.956192   -0.810635   -0.177993   -0.235898   -0.111322    0.223130   -0.006193    0.165652   -0.071288    0.012477    0.003024    0.036363    0.210096    0.095787   -0.243583   -0.018103    0.014726   -0.023740    0.029226    0.888550   -2.924924    0.000543   -0.472236    0.034948    0.653685    0.484957   -0.388940    0.344154    0.311823   -0.814891    0.088090    0.061200    0.383164    1.217167    4.011308   -1.120386   -0.112746    1.087499    3.011378    1.656722  -58.542318    2.191520   -0.154535    0.532955   -0.152359    0.370476   -0.043144   -0.005827    0.334184    0.176877   -0.281442    0.010907    0.140905   -0.034949    2.845202    2.671162   -0.544275   -0.704947    0.650269    0.478726   -0.012937    0.038644   -0.089084   -2.465381    2.473469    0.404703    0.028890    0.046021    0.102547   -0.105675    0.345918   -0.068943   -0.194922    0.328672    0.810341    0.179200    0.388658    0.087252   -0.088087    0.015576   -0.340234   -1.534171    4.009882    1.380863    0.258765    0.486187    0.261720   -0.331563    0.025743    0.086273    0.001275   -0.070058    0.000166   -0.542599    0.287096    1.463998   -0.556848   -1.493804    1.372800   -1.478287   -0.878988    0.348390    1.310528   23.856120   -7.472725   -2.794153   20.683172    5.487970    0.565151    0.310202   -1.590950    0.122812   -0.257257    0.106675   -0.061063    0.101234    0.163057   -0.141402   -0.313602   -0.150947    0.321916   -1.759624   -1.754729    0.021853    0.059699   -0.183776
 14Z     0.088428   -0.088066   -0.053930    0.284168    0.590591   -0.139793   -0.284832   -0.008994   -0.002266    0.027939    0.039506    0.025207    0.196631   -0.139871   -0.021551    0.040031   -0.065149   -0.067248   -0.044220   -1.616784    1.816985   -0.087270   -0.015238    0.269733   -0.338971   -0.257636    0.194046   -0.078367   -0.081527    0.045605    0.180823    0.078658    0.374001   -0.347805   -1.013822   -0.309613   -0.109832    1.843006    1.861737    1.147165    2.192032  -10.388317   -0.028547   -0.121091    0.042707    0.019594    0.000419    0.014655   -0.145040   -0.461490   -0.026362    0.012028    0.021678    0.064272   -0.046028   -0.051432   -0.532598   -0.340030    0.218271    0.203960    0.007213   -0.009578    0.041335    0.146814   -0.069528   -0.675311    0.019540    0.014407    0.054622   -0.008521    0.037544   -0.002905   -0.034077    0.247019    0.045503    0.000458   -0.069653    0.015425    0.168595   -0.048762    0.333365   -0.370240    0.853234   -0.365038   -0.021893    0.065233    0.008470    0.016765    0.034113    0.038565    0.077943    0.002447    0.043535    0.403576    0.041684   -1.212372    0.318161    0.355689   -0.195990    0.212535    0.146054   -0.084882   -0.545690   -7.565125    5.762456   -0.789839    5.371811    4.613340    0.410164    0.007280   -1.203303   -0.018053    0.014711   -0.038353   -0.184591   -0.024849   -0.171633   -0.033979   -0.015321   -0.013387    0.286775   -0.445478   -0.146450   -0.207520   -0.005995   -0.218222
 15X    -0.304631   -1.482789    0.986998   -0.146179    0.393396    0.160394   -0.068576    0.033545    0.104045    0.149325    0.065868    0.113894   -0.006908    0.013548    0.058532    0.021077    0.031322    0.024549    0.256295    0.123369   -0.314833    0.197948    0.350606    0.032603    4.248730   -0.169170   -0.277896    0.107738   -1.097216   -2.189467    0.073542    0.022783    0.052618   -0.380578   -2.197530    0.697844   -0.064986    0.013964    0.111413   -0.068602   -0.154584   -0.028547  -40.463481   21.855504   -0.968927   -0.290945    0.162874    0.083499   -0.279548   -0.119817   -0.046280    0.874454   -2.520188    0.173823    0.049241    0.049064   -0.163263   -0.021038    0.079031   -0.034223    0.809990   -0.478944    2.670541   -0.284006    0.301821   -0.095651    0.121014   -0.247645    0.305564    3.344780    0.681640   -0.751096    0.014442    0.067973   -0.456919    0.189401   -0.459500   -0.305696    0.673605    0.207699    0.500561    0.045161   -0.022679   -0.101347   -0.230168   -0.287565   -0.014432    0.276202    0.249660   -0.101619    0.013137   -0.188577    0.295998   -1.680041   -1.209048    0.192824   12.779287   -9.812000   -3.500326    0.121132   -0.166455    1.090124   -0.106039   -0.039753    0.303171    0.896814    0.404247   -0.486331   -0.056543   -0.255717   -0.006359   19.084480   -5.673581    3.808657    0.189910   -0.102323   -1.569675   -0.030650    1.461566   -0.381590    0.097773    0.011100    0.213115   -0.152558    0.104501   -0.186291
 15Y    -0.169107    0.272285   -0.041001    0.216766   -0.402134   -0.198089    0.096508    0.000648   -0.074825   -0.044625    0.008191   -0.086778   -0.024911   -0.001812   -0.006148   -0.004756    0.035689    0.021738   -0.059175   -0.040435    0.037959    0.098206   -0.072782   -0.069122   -1.184055   -0.723157    0.128334   -0.928739    0.409940    2.331586   -0.017203    0.039999   -0.081702   -0.607760    3.026409   -1.067396    0.088279    0.099291   -0.485193    0.140064    0.532975   -0.119887   21.851865  -22.208073   -2.310310    0.140498   -0.132427   -0.006314    0.086803   -0.100683    0.054092   -2.119328    2.821638   -0.188144   -0.071349   -0.054684    0.092736    0.093443    0.058467   -0.082354   -0.715796   -0.439761   -1.165011    0.340762    0.097949   -0.128662   -0.133880    0.272895   -0.430000   -0.269274   -1.061825    0.167285    0.051218   -0.039805   -0.068269   -0.258858    0.564209    0.371198   -0.184317   -0.083059   -0.181223    0.003445    0.090667    0.027073    0.219870    0.377055   -0.051498    0.064849    0.056510   -0.093247    0.006684    0.082779   -0.138233    0.411601    0.505522   -0.002047  -10.234055   13.851671    3.591712    0.012233    0.246988   -1.087514    0.069319   -0.215300    0.014947   -1.060791   -0.927243    1.026944   -0.135501   -0.047627    0.332579   -5.608973    5.163418   -1.548625   -0.110385    0.078905    0.651571    0.161623   -1.727693    0.488155   -0.173409   -0.238651    0.067542   -0.037787   -0.176950    0.306143
 15Z     0.241639    0.154132   -0.008081    0.038177   -0.125078    0.060343    0.087224    0.012079    0.025444   -0.043878   -0.080695   -0.079586    0.006385    0.003357   -0.061973    0.054355   -0.036903   -0.020155   -0.000056   -0.024856    0.001690    0.051879   -0.068670    0.010029    0.315809   -0.026684   -0.509591   -1.188483    1.365988    1.630680    0.051482   -0.068998    0.068026    0.340344   -1.045051   -0.360662   -0.005340   -0.091462    0.099975   -0.053152   -0.153554    0.042706   -0.967329   -2.307943   -8.590201   -0.075551    0.042672    0.186212    0.061529    0.057149   -0.130296   -0.205710    0.449299   -0.504904   -0.196605   -0.118331    0.088046   -0.001024    0.009786    0.022918    1.640592   -0.611804    1.693349   -0.109833   -0.146620    0.019242   -0.013323   -0.056114   -0.029464   -0.990708   -0.086736   -0.641602   -0.093875   -0.022969    0.065106   -0.091464    0.128853    0.255367    0.218598    0.041808    0.315553   -0.083608   -0.009650    0.074669   -0.074060   -0.004175    0.021507   -0.087374   -0.122688    0.037849   -0.003509   -0.301641    0.180443   -0.150908    0.105391   -0.104145   -3.643899    3.703348    4.658825    0.241076    0.204633   -0.977576    0.216278    0.155626   -0.052610    0.081521    0.326101   -0.117061   -0.018034    0.061664   -0.131446    4.181906   -1.646208    4.138808    0.074994    0.115974   -1.176712    0.121106   -0.104690   -0.050852    0.085228    0.009946   -0.101161   -0.012403    0.313712   -0.048709
 16X     0.020458   -0.067368    0.069115   -0.081117    0.157646   -0.058694   -0.059773    0.008657    0.036480    0.011974   -0.009263    0.000639   -0.015494   -0.026041    0.045303    0.004094    0.000471   -0.016194    0.469384    0.058372    0.974732    0.360392   -0.440894    0.188886    0.735201    0.256629    0.348965    0.387523   -0.864552    2.367690    0.176014   -0.242835    0.030389    0.006619   -0.012381    0.195041    0.033060   -0.002269    0.098464    0.203450    0.370474    0.019613   -0.290947    0.140494   -0.075565  -43.759237   23.857711   -0.905455   -0.069495   -0.061323   -0.106818    0.114459   -0.623540   -0.310840    4.445352    0.578652    0.763482    0.119314   -0.067392    0.001073    0.613805   -0.843129   -2.830266   -0.028831    0.100016    0.006395    0.087769   -0.315221   -0.599719    0.097307    0.107431   -0.314971    0.064245    0.024213   -0.101200    1.424623   -2.529538   -0.776589    4.098503   -0.827889    1.120933    0.485110   -0.077173   -0.119748    0.337246   -0.062323   -0.149773   -0.118976   -0.258638   -0.073339    0.433716   -2.370666   -0.227019   -1.665441    0.438519   -1.639181   -0.046596   -0.361849   -1.095099   17.519001   -8.820671    5.652045   -1.734612   -0.838566   -0.561355   -0.023135   -0.220664   -0.124524   -0.158480    0.257023   -0.147062    0.387348    0.075745    1.419412   16.682452   -8.750396   -4.875917   -0.798135    1.017243    1.131373   -0.298845    0.112987    0.173743   -0.169304    1.132299    0.465558
 16Y    -0.105028   -0.130264   -0.032776    0.080478   -0.138976    0.076872    0.010446   -0.033062    0.013512   -0.009535   -0.010644   -0.002500   -0.004101   -0.007226   -0.008281    0.004331   -0.008780    0.008222   -0.083600   -0.034799   -0.135474   -0.106411    0.037150   -0.031927   -0.237927   -0.139331   -0.152485   -0.984745    0.108546   -2.112031   -0.349835    0.344782   -0.076969    0.064420    0.078948   -0.190739   -0.002117    0.036170   -0.035341   -0.014379   -0.043149    0.000423    0.162878   -0.132429    0.042670   23.852200  -19.821470    0.531554    0.024995    0.035354    0.082529   -0.182186    0.584881    0.208371   -0.261471   -0.728892   -0.073246   -0.063651    0.035026    0.005571   -0.714006   -0.207209    1.485688    0.085208    0.070923    0.008802   -0.168693    0.328617    0.803569   -0.051596    0.021017    0.172677   -0.007928    0.006673    0.048698   -2.411840    2.341789    0.955246   -0.917782   -0.508861   -0.195764   -0.026883   -0.032677   -0.015226   -0.444211   -0.020946    0.173246    0.178873    0.337370    0.068810   -1.745806    3.140787    0.374025    0.502104    0.026127    0.315974   -0.033951    0.321787    0.790315   -8.860637    8.278167   -3.435225    0.192353    0.128039    0.039570   -0.114536   -0.089566    0.056065    0.213325   -0.085437    0.128670   -0.168952   -0.141342   -0.853060   -8.698944    8.513063    3.029256    0.955650   -0.923918   -1.323852    0.170581    0.066202   -0.037482    0.272911   -1.602441   -0.707961
 16Z     0.074570    0.147402   -0.119723   -0.074606    0.171661    0.014248    0.014236    0.002954   -0.022731   -0.006112    0.003924    0.009513    0.005405    0.007092   -0.006690   -0.006848    0.005549    0.011160    0.093709    0.006144    0.029740    0.084705   -0.018808    0.025147    0.270641    0.125154    0.143407    1.474567   -1.142823    1.837610   -0.011898    0.005518    0.032066   -0.038720   -0.142336    0.230661    0.010226   -0.014920    0.031182   -0.010601   -0.005814    0.014656    0.083507   -0.006314    0.186219   -0.904666    0.531557  -10.388614   -0.034926   -0.055333   -0.082644   -0.040578    0.384090    0.230748    0.051647   -0.019092   -0.459590    0.002735    0.004465    0.021005   -1.507154    0.960811    1.953550   -0.058354   -0.102141    0.032306   -0.036995    0.076215   -0.012860   -0.149506   -0.150044    0.314631   -0.023779   -0.013418    0.058176   -0.638485    0.829924   -0.311197    0.922557   -0.134722   -0.461564    0.050423   -0.027348    0.019354   -0.059517    0.053645    0.014096   -0.037267   -0.033957    0.024858    0.134835   -0.366456   -0.459742   -0.479253   -0.045658   -0.134801   -0.193376   -0.193341   -1.020856    6.049670   -3.570035    5.225163   -0.195949   -0.091887   -0.093345    0.091232    0.122113   -0.127110   -0.010261    0.031911   -0.013617   -0.130254   -0.119812   -1.307255   -5.075431    3.294608    4.800917    0.245010   -0.498662   -0.151353    0.034645    0.019933   -0.008170    0.030214   -0.031750   -0.078549
 17X    -0.109102    0.074124    0.010997    5.473200    3.807032    0.376764   -0.459617   -0.345298   -0.021055    0.125773    0.077464   -0.069491   -0.016313    0.064721   -0.051101    0.189446   -0.042898    0.126902   -0.222028   -0.088667    0.089167    0.035176   -0.066736   -0.014883   -0.471521   -0.949083   -0.470526    1.929669   -1.975085    1.166849    0.013271   -0.008728   -0.021629    1.394891   -0.356781   -1.218152    0.055563    0.085162   -0.316987    0.142608    0.334208   -0.145058   -0.279474    0.086699    0.061534   -0.069525    0.024996   -0.034912   -7.377108   -1.320504   -0.700315    0.018484   -0.031615    0.149510   -0.009864   -0.085445    0.155617    0.019373   -0.011482   -0.025587   -0.038071    0.021306    0.000672    0.267466   -0.029506   -0.034877    0.007126   -0.005946   -0.003553    0.026801    0.005170    0.013511    0.089558    0.136692   -0.031354    0.027372   -0.086027    0.268048   -0.052641    0.042436    0.002024    0.024606    0.095841   -0.055295   -0.022331   -0.027558    0.002588    0.019594   -0.002882   -0.000224   -0.002113   -0.000977    0.008962    0.190212   -0.213259   -0.269963   -0.846234    1.541316    0.734668    0.480955    0.006460   -0.300641   -0.017901   -0.292631    0.157943   -0.466531   -0.485930    0.256530   -0.050509    0.012561    0.179525    0.041403   -0.042222   -0.000885   -0.058114    0.017095   -0.045501    0.017754    0.004123   -0.002477    0.000820    0.030537    0.081909   -0.022124    0.001317   -0.009256
 17Y    -0.014231    0.026906    0.007887   -2.862260   10.866083    0.923493   -0.020819    0.246922    0.107171   -0.079026    0.938122    0.283701    0.252328    1.177894   -0.282715    0.666937    1.042508    0.371923    0.054840    0.351819   -0.134950    0.053581    0.274272    0.068240   -0.338466    1.563345    1.090819   -1.202504   -0.728425   -0.503344    0.011837    0.012234    0.002588    1.155410   -0.883737   -1.659298   -0.049285    0.032464    0.115938    0.344112    0.176796   -0.461286   -0.119817   -0.100685    0.057107   -0.061298    0.035341   -0.055328   -1.333019  -11.223812    0.131570   -0.054386    0.032015    0.494073   -0.045392    0.239718   -0.295351    0.084769    0.001119   -0.086266   -0.019905    0.029161    0.005856   -0.116689    0.031334    0.031574   -0.010002   -0.013864   -0.012590   -0.000451    0.033313    0.045181    0.148191    0.503519    0.014849    0.008945   -0.318167    0.156470    0.404779    0.234582    0.236894    0.193224    0.199023   -0.285026   -0.004362   -0.049757   -0.116221    0.005861   -0.002790   -0.003211    0.008764   -0.000260    0.001791   -0.944795   -1.085271   -0.171890    3.288730   -2.670778   -1.804199    0.558875   -0.573177    1.314754   -0.108948   -0.243203    0.434632    0.286553   -0.011871   -0.228743   -0.007813   -0.172443    0.029832    0.069569   -0.040935   -0.052360   -0.122756   -0.105100   -0.104061    0.043234    0.119414    0.113459   -0.124176    0.066270    0.224671   -0.000136   -0.009901   -0.007634
 17Z     0.091576   -0.047414   -0.011154   -0.643235   -0.301127    5.236036    0.008555    0.093690   -0.325516   -0.118550   -0.086201    0.029748    0.010405    0.108974    0.223278    0.064117   -0.084343    0.053493    0.160435    0.077418   -0.122193    0.033095    0.108392    0.011482   -0.033260    1.854908    0.528969    0.767229   -0.623319   -0.675974   -0.004645    0.008995    0.036580   -0.792245   -0.109837    0.380834   -0.060044   -0.077591    0.266705    0.006706   -0.281468   -0.026353   -0.046336    0.054144   -0.130312   -0.106846    0.082526   -0.082647   -0.699323    0.137069   -5.499888    0.009436    0.088073    0.035658    0.042049    0.053854   -0.129022   -0.038553    0.027389    0.013434   -0.025643    0.038400    0.034422   -0.303631   -0.026863    0.048265    0.000953   -0.006316    0.011112   -0.005244    0.039935   -0.010799   -0.014087    0.046720    0.096026    0.078807   -0.128309    0.111700    0.114968    0.058888    0.039195    0.027794    0.021337   -0.046397    0.010945    0.009800   -0.003396   -0.016502   -0.002578    0.026456   -0.002666    0.014550   -0.000921   -0.499316   -0.411385    0.290780    1.391030   -1.278910    0.146924    0.033702   -0.038691    0.249849   -0.024135    0.250725   -0.014341    0.503835    0.544585   -0.335395    0.073821   -0.027042   -0.176417   -0.020650   -0.103378    0.002105   -0.051601   -0.049260   -0.029762   -0.031675   -0.001895   -0.070525    0.093055   -0.029237   -0.097570    0.015674   -0.005211   -0.084469
 18X     0.002951   -0.381205    0.407869    0.003607    0.027582    0.043979    0.048279   -0.101713   -0.068583    0.005114    0.010306    0.004633   -0.015688    0.027258    0.025666   -0.042098    0.012780    0.109215    0.026409    0.011037    0.000773    0.115719   -0.004942   -0.016300    0.235406   -0.017167   -0.022465    0.104436   -0.172047   -0.445495    0.126722   -0.008531    0.152081    0.071257   -0.314098    0.086250    0.052851   -0.017670   -0.014795   -0.003811    0.010906    0.012027    0.874537   -2.119252   -0.205694    0.114464   -0.182181   -0.040508    0.018488   -0.054392    0.009436   -5.577371    3.612596   -1.104830   -0.151233   -0.176196   -0.060115    0.195898    0.022869   -0.018874   -0.594104    0.024257    0.102725   -0.091351    0.132815   -0.071627   -0.555582   -0.544202    1.036702   -0.238117    1.617695   -0.247539    0.116719    0.208894   -0.333792   -0.049423   -1.640042   -0.444285    0.065678   -0.021334    0.026877    0.053335    0.201482    0.078366    0.442895    1.778856   -0.364961   -0.025895    0.057303   -0.000084   -0.056504    0.058864    0.067320   -0.199465   -0.001142    0.012025   -0.689192    0.609792    0.303458   -0.001802    0.572921    0.571170    0.112712   -0.073507   -0.073007    0.067579    0.061148   -0.030719   -0.262516    0.006670   -0.011625    2.982242   -0.309056   -0.155934   -0.023755    0.061892   -0.005784    3.195860   -2.511055    1.016548   -0.662173   -0.393938    0.072857    0.206924   -0.084253   -0.402964
 18Y    -0.452137   -1.330605    1.155906    0.008128   -0.149330   -0.177488   -0.144387    0.022706    0.015289    0.157112    0.009967    0.066712    0.026310    0.011840    0.015129   -0.045286    0.048722    0.073371    0.014965    0.046625    0.117211    0.018677   -0.072579    0.008488   -0.448368    0.043060    0.047087   -0.253438    0.356178    0.950458   -0.084722    0.046023   -0.371530   -0.172474    0.480130   -0.106133    0.004929    0.030147   -0.100652   -0.014767    0.140904    0.021677   -2.520085    2.821123    0.449590   -0.623530    0.584857    0.384012   -0.031618    0.032082    0.088055    3.614577  -57.458338    2.606442    0.199621    0.506131    0.208604    0.451508   -0.071953    0.001690    0.002279    0.866505    2.741642   -0.115149    0.415413   -0.176872   -0.403574    0.671423   -2.809068    1.594495    3.877481   -0.723165    0.350256    0.441397   -0.841017   -1.613615    3.639615    1.125391    0.135371    0.062518    0.339039    0.219324    0.431959    0.158709    2.569233    3.083247   -0.820641    0.577413    0.404388   -0.439848    0.058441   -0.470839   -0.011575    0.073258    0.071870   -0.166064    1.320865   -1.137122   -0.589207    0.458084   -1.732972   -1.550524   -0.101530   -0.352965   -0.201244    0.067220   -0.279019    0.136608   -0.091110    0.118196    0.171354   -0.276481   21.524612    5.736438    0.290599    0.287837   -1.481365   -2.507917   22.676108   -7.701981   -1.767772   -0.886215    0.103223   -0.544706    0.188872    1.546246
 18Z     0.258464    0.268205   -0.087497   -0.094046   -1.022026   -0.370300    0.157790    0.311750    0.206234   -0.144276    0.224866   -0.004844   -0.010753   -0.023980   -0.044038    0.193658    0.060729   -0.146090    0.014524    0.015372    0.027426    0.110272    0.001010    0.036715    0.024036    0.063342    0.044104   -0.057058    0.070581   -0.006962    0.199561   -0.076120    0.412360   -0.037950    0.055338    0.034766   -0.004945   -0.008211    0.035339   -0.061867   -0.034946    0.064273    0.173513   -0.188146   -0.504896   -0.310899    0.208433    0.230749    0.149506    0.494445    0.035640   -1.104865    2.606185  -11.441497   -0.026023    0.077657    0.013739   -0.036938    0.026136   -0.001034    0.015546    1.581077    1.820153   -0.066151   -0.072403    0.040147    0.379330   -1.666075    2.056365   -0.398738   -0.899424   -0.557779   -0.135147   -0.297626    0.071046   -0.439016    0.997076   -0.475388    0.221322    0.063657    0.320600   -0.071368   -0.135472    0.016459   -0.343727   -0.434602   -0.533310   -0.316453   -0.224256    0.191434   -0.058651    0.010556    0.276148   -0.192611   -0.010321   -0.182857    0.046097   -0.029812   -0.042408    0.292626   -0.398445   -0.132317   -0.007328    0.001078   -0.003618   -0.015235    0.018818   -0.008310   -0.177562   -0.032322   -0.204047   -0.189670    5.962218    4.957621    0.168965    0.020652   -1.182749    1.052405   -7.826045    6.300307    0.348311    0.121596    0.004848    0.495349    0.119455   -1.266530
 19X     0.054307   -0.022897    0.132046    0.069273   -0.117505    0.094935   -0.029132   -0.078870    0.091956   -0.039934    0.027899    0.029083   -0.064903   -0.129436    0.119809    0.034324    0.011791    0.014706    1.290215    0.522084    3.027213   -0.075637    0.202118    0.286083   -0.354698   -0.184176    0.045777    0.765040    1.397173   -2.700996    0.101259   -0.023448    0.063838    0.155193    0.562789   -0.366918    0.045994    0.295084    0.297402    0.882684    2.845258   -0.045649    0.049238   -0.071342   -0.196595    4.445369   -0.261268    0.051526   -0.009868   -0.045380    0.042034   -0.151230    0.199631   -0.026025  -48.267818  -22.935720   -1.526367    0.336347   -0.480183   -0.144754    0.315432   -0.157891   -0.488747   -0.289809    0.232633   -0.068299   -0.043437    0.051977    0.238948    0.051475    0.033896   -0.085625    0.031134   -0.011479   -0.603534   -0.105479    2.487368    0.909221    0.862141   -0.119058    0.543589    3.501557   -1.036336   -1.537374   -0.464253   -0.415581   -0.162206   -0.038853   -0.073603   -0.023431    0.241219   -0.522080    0.060301    0.447742    0.073105   -1.806875    0.282417    0.165131    1.374355   15.598047    9.450269   -1.964558   21.461284    6.965135    3.173894    0.326625   -1.665845   -0.283160   -0.185660   -0.063625   -0.174432   -0.131012    0.030823    0.304704   -1.989024    1.309086    0.453866    1.138297   -0.599681   -0.815415   -0.183331    1.881218    1.712489   -0.062536    0.270937   -0.046814
 19Y     0.203622   -0.207666   -0.065504    0.025688   -0.145579    0.118752    0.001197   -0.012159    0.033481   -0.038659   -0.023361   -0.008265   -0.033063   -0.032760   -0.010608   -0.005696   -0.035817   -0.000265    0.760882   -0.516279    1.113210   -0.031977    0.064042    0.127552   -0.175798   -0.155662   -0.027560    1.165165    0.294209   -1.977770    0.008740    0.048917    0.083078    0.230763    0.605884   -0.368911    0.022307    0.265738    0.396021    2.002434    2.671699   -0.051470    0.049066   -0.054693   -0.118332    0.578809   -0.728863   -0.019133   -0.085462    0.239791    0.053870   -0.176181    0.506116    0.077664  -22.929136  -18.215010    0.258812   -0.129687    0.039540    0.062366    0.067404   -0.004102   -0.015936   -0.294145    0.401231   -0.003493   -0.053319    0.128019    0.535468    0.004498    0.117314   -0.015276   -0.044181   -0.043650    0.101933    0.997423    2.652220    1.176175    0.130247   -0.037105    0.130901    0.133698   -0.923252   -0.131731   -0.379941    0.005973    0.196211   -0.070712    0.032351    0.053202   -0.011816   -0.072157    0.066913    0.183105    0.123166   -0.626386    0.154978    0.143616    1.043426    9.554919    9.996216   -1.274047    6.812925    5.669898    1.280044    0.190565   -1.859489   -0.381672    0.117879   -0.155162   -0.291134   -0.039446   -0.236000   -0.032007   -0.284047    0.261919    0.005487    0.990094   -1.081862   -1.146215    0.350744    0.342662   -0.008901    0.046117   -0.069890   -0.339947
 19Z     0.056349   -0.013340   -0.084035   -0.039973    0.101478    0.070398   -0.014401    0.015332    0.057619    0.033170    0.048129   -0.017087    0.073468    0.099449   -0.047535    0.025694    0.059084   -0.030636    1.654456    0.565094    1.333342   -0.033535    0.262890    0.146323   -0.030213   -0.008886    0.217108   -1.511887   -1.145412    1.185997    0.040525    0.069796    0.065811   -0.082955   -0.157444    0.239775   -0.028030    0.025431   -0.055058   -0.317212   -0.544045   -0.532598   -0.163260    0.092735    0.088046    0.763351   -0.073234   -0.459584    0.155632   -0.295397   -0.129024   -0.060114    0.208602    0.013739   -1.525236    0.258498   -6.396683   -0.127539    0.126766    0.027830   -0.005327    0.034883   -0.046694   -0.071057   -0.021016    0.019421   -0.000782    0.077805    0.151211   -0.067540    0.003043    0.049996   -0.074654   -0.020422    0.124876    0.462977    1.185579   -0.222060    0.225383    0.003263    0.323787   -1.137310    0.134719   -0.329150   -0.157450    0.218813    0.093791   -0.016641    0.026702    0.047828    0.073727    0.030130    0.038254    0.200726   -0.108811   -1.190347    0.021827   -0.079707   -0.910815   -2.355969   -1.527026    3.219860    3.501867    1.441645    3.747789    0.093419    0.173346   -0.025717    0.060194   -0.294453   -0.007246    0.198409   -0.193600   -0.022501   -0.334933    0.035706   -0.050738    0.115317   -0.525858   -0.256551    0.420157   -0.229412   -0.265262   -0.020632   -0.060855   -0.183478
 20X     0.007177   -0.191406   -0.552125   -0.017859   -0.043929    0.050000    0.215547    0.642150   -0.012867    0.006673   -0.093447    0.015189    0.028330    0.012299   -0.070546   -0.038503   -0.065034    0.000772    0.118427   -0.312675   -0.600752    0.474643   -2.624308   -0.048529   -0.124436   -0.249816   -0.041742    0.048865    0.002281   -0.093001    4.149268   -0.803404    1.616695    0.093762    0.149740   -0.378123    1.219708   -0.948250   -2.876882    0.092150   -0.704965   -0.340031   -0.021039    0.093446   -0.001020    0.119315   -0.063651    0.002736    0.019370    0.084791   -0.038544    0.195896    0.451502   -0.036915    0.336370   -0.129676   -0.127534  -48.173644   28.552368   -0.911467    0.035001    0.012698    0.082209   -0.356820    0.123881   -0.103681    0.472482    0.088170    0.979990    0.006315    0.013027    0.161897    0.100516   -1.619388    1.699405    0.511343   -0.061210   -0.208713    0.164910   -0.223146    0.051222    1.145195   -2.353313   -0.914315    4.541847    0.219558    0.580466    0.734319    0.235932    0.319315    0.375193   -0.458661    0.135373   -0.183351    1.172103    0.338026    0.049409   -0.091719    0.150961   -0.283996    0.143442    0.195456   -0.804527    1.030934    1.020262    0.583453    0.103024    1.638365   17.449044   -8.606885   -3.232998   -0.030701   -0.255523   -0.103437   -0.178032    0.245695   -0.139261   -1.855855   -1.124192   -0.174104   20.398512  -12.817835    3.489424   -1.624278    0.465393   -1.521174
 20Y    -0.008888    0.297985    0.421550    0.014890    0.078387    0.003995   -0.316884   -0.567339   -0.057376   -0.084586    0.025770    0.109657    0.009247   -0.115886    0.053447    0.134250   -0.007479    0.054128   -0.185709    0.348271    0.832932   -1.926712    3.657821    0.062698    0.196771    0.358394    0.040482   -0.001283    0.027235    0.055503   -1.032991   -0.492249   -0.343175   -0.027954   -0.006018    0.172023   -0.895479   -0.208845    1.327110   -0.191069    0.650294    0.218269    0.079035    0.058469    0.009790   -0.067393    0.035026    0.004466   -0.011484    0.001123    0.027392    0.022866   -0.071960    0.026146   -0.480209    0.039539    0.126762   28.546306  -23.767057    1.282397   -0.012088    0.032068   -0.042393    0.175679   -0.160159    0.050479   -0.111651   -0.031164   -0.163283    0.044897    0.061605   -0.224119   -1.082647    1.239218   -2.075579   -0.068495   -0.016363    0.004270   -0.333676    0.338322   -0.119055   -2.148517    2.217476    1.146595   -0.471744   -0.758749   -0.041196   -0.250151   -0.119559   -0.130360   -0.117287    0.024401   -0.038925    0.283928   -1.700537   -0.530515   -0.158658   -0.153208   -0.102169    0.160051    0.041324   -0.051070    1.025667   -0.862384   -1.195070   -0.172063   -0.135867   -0.862940   -8.596705    7.875707    1.884242   -0.106366   -0.074141    0.047942    0.226973   -0.083450    0.124160    0.262049    0.197790    0.040653  -12.836521   11.732752   -2.474091    0.514599   -0.006563    0.324230
 20Z    -0.224968   -0.066580   -0.363827    0.021710   -0.029587   -0.040117    0.266966    0.517801    0.179139    0.008562   -0.043512   -0.070847   -0.054487   -0.089207    0.058363   -0.052887   -0.030791   -0.062546   -0.019489    0.055331    0.054342    0.134883   -0.346035   -0.524363   -0.039290   -0.036185    0.040655   -0.024292   -0.009359    0.037947    1.280433   -0.250324   -0.254351   -0.124565   -0.143624    0.316393   -1.511332    0.799265    1.300133   -0.059600    0.478743    0.203963   -0.034223   -0.082351    0.022915    0.001073    0.005571    0.021005   -0.025589   -0.086290    0.013430   -0.018870    0.001697   -0.001037   -0.144768    0.062368    0.027831   -0.911566    1.282259   -6.509819    0.006945   -0.009508    0.024351    0.073756    0.032608    0.226696    0.093614    0.005018    0.107397   -0.014017   -0.103822    0.227269    0.942590   -1.830415    0.825522    0.050471   -0.011899   -0.011997    0.007853   -0.010348    0.029809   -0.867555    1.199127   -0.207225    0.220049    0.065727   -0.659258    0.310907    0.117489    0.093010    0.100874   -0.091303    0.017183    0.009263    0.011560   -0.076266    0.076513    0.194119   -0.153039    0.045672    0.011017   -0.014296    0.385607   -0.615267   -0.312730   -0.155772   -0.162881   -1.198023   -3.278897    1.989589    3.651638    0.070248    0.087444   -0.077000   -0.024738    0.049154   -0.018570   -0.094281   -0.081084   -0.071315    4.068352   -2.871283    3.382300   -0.495156    0.035770   -0.234666
 21X    -0.023098   -0.420088    0.219669   -0.045815    0.084806    0.001960    0.011938    0.029973    0.007719   -0.000170    0.010722   -0.009976   -0.002316    0.007499    0.016125    0.015783   -0.006704   -0.009988    0.173085   -0.001549    0.269142    0.122355   -0.122593    0.090951    0.473481    0.058669    0.054899    0.237568   -0.278635    0.049554   -0.020200    0.040744    0.016852    0.037711   -0.242174    0.080832    0.007748   -0.033409    0.049390    0.042932   -0.012934    0.007212    0.810157   -0.715867    1.640535    0.613935   -0.714071   -1.507085   -0.038073   -0.019918   -0.025649   -0.594104    0.002451    0.015522    0.315458    0.067402   -0.005328    0.035003   -0.012087    0.006945   -5.579799   -0.160886   -0.528236   -0.090921    0.086600   -0.013124   -0.103919   -0.165941   -0.020501   -0.187010    0.590919   -1.417208   -0.000434    0.064005   -0.198727    0.123937   -0.230547   -0.113748    0.340109    0.103362    1.653298    0.048347    0.018671    0.007202    0.042341    0.007400   -0.041482    0.075316    0.106138   -0.030221   -0.698039    0.237459   -0.148442   -0.818174    0.127811   -0.445919   -0.792481    0.678095    0.153431   -0.862154    0.562210   -0.154696   -0.213308   -0.072671   -0.099641    0.090299    0.095836   -0.095616   -0.032041    0.106771   -0.063483    3.225094    0.136361    2.971496    3.173490    0.061229   -2.490872    0.049763    0.074718    0.258049   -0.024619   -0.018759    0.031690    0.060825   -0.131020   -0.182530
 21Y    -0.282613   -0.425143    0.251832    0.022838   -0.057585   -0.026383    0.018147    0.025255    0.025180    0.009429   -0.005919    0.022993   -0.003150   -0.004821   -0.020526   -0.007658   -0.000246    0.011021   -0.005012   -0.039187    0.113321   -0.000665   -0.115009   -0.053791   -0.028675   -0.010917    0.007827   -0.243329    0.154308   -0.026425   -0.211565    0.142566   -0.141162   -0.020016    0.069325   -0.042393   -0.031068    0.033141   -0.083782   -0.019948    0.038645   -0.009578   -0.478866   -0.439765   -0.611764   -0.843089   -0.207222    0.960761    0.021308    0.029176    0.038399    0.024253    0.866692    1.580975   -0.157914   -0.004102    0.034884    0.012700    0.032067   -0.009507   -0.160892   -5.193143    0.243533    0.007913    0.080319   -0.094729   -0.055487    0.518034   -0.022713    0.330857   -0.289884   -1.146036    0.064172    0.070385   -0.143609   -0.243721    0.389901    0.219249    0.453589   -0.488034    0.738516    0.014377    0.030203    0.013446    0.218333    0.259459    0.010612    0.279383    0.320766   -0.081063    0.068055    0.990756   -1.724915   -0.146976    0.215679   -0.110794    0.276892   -0.166461    0.057360    0.611778   -0.421563   -0.126896    0.081726    0.030240   -0.009155    0.044718   -0.144198    0.111964    0.198307    0.014097    0.183499    0.160880    3.072578    1.331191    0.038692    2.982480   -1.493455    0.101629   -1.082139   -0.167484   -0.197430   -0.148659    0.045756    0.078104   -1.122072    0.143841
 21Z     0.490304    1.558817   -0.840751   -0.034022   -0.002447   -0.054728    0.005489   -0.037448   -0.115781    0.004085   -0.002191   -0.096583   -0.005100    0.007386   -0.047451   -0.000403    0.000668   -0.003970    0.185661   -0.066929    0.604226    0.385688   -0.386870    0.131437    0.986661    0.102386    0.020972   -0.010537    0.041923   -0.563922    0.261041   -0.341296    0.075123    0.190024   -0.400433    0.087835    0.045842   -0.078761    0.107196   -0.008464   -0.089082    0.041334    2.670083   -1.164581    1.692839   -2.829758    1.485016    1.952912    0.000669    0.005858    0.034421    0.102744    2.741511    1.819450   -0.488775   -0.015932   -0.046686    0.082206   -0.042393    0.024348   -0.528731    0.243446  -64.189398    0.114391   -0.424203    0.134481   -0.021539    0.004968   -0.597523   -1.355007   -1.751326    3.432123   -0.014384   -0.053468    0.521238   -0.524441    0.896771    0.171242    2.403069    0.306843    3.228786   -0.024986    0.045527    0.071929    0.213101    0.399611   -0.077703   -0.489323   -0.659224   -0.001017   -0.162245   -3.144296    1.929994   -1.944216    0.488462   -1.040634   -1.569322    1.189476    0.666766    1.795669   -1.223679    0.761227    0.100788    0.054123   -0.190738   -0.092202    0.290473   -0.145915   -0.254141    0.271608   -0.188856    2.860049    1.283238   23.991411   -2.472431   -1.366837   25.206957    0.336821   -2.114789    0.818384   -0.109938   -0.083691   -0.122127   -0.294421    2.031763    0.797153
 22X    10.324696   -8.740583   -0.329676   -0.136205    0.144042    0.154830    0.129291    0.425279    0.133657   -0.048846   -0.063500   -0.013007   -0.023814   -0.055446   -0.045527   -0.008303   -0.052339    0.005440    0.064185   -0.304660    0.321658   -0.065565   -0.212118    0.307546    0.337911    0.347412   -0.073740   -0.006742    0.124571   -0.425745    0.667795    0.206644    0.618606    3.147747    1.441244   -1.239002    1.120777   -0.509100    2.770458    0.812490   -2.465109    0.147247   -0.284017    0.340771   -0.109838   -0.028829    0.085203   -0.058353    0.267439   -0.116708   -0.303611   -0.091347   -0.115159   -0.066155   -0.289817   -0.294132   -0.071057   -0.356822    0.175676    0.073760   -0.090916    0.007908    0.114401  -44.331451   20.253613   -3.641613    0.267526    0.137458   -0.323041   -0.355681   -1.327168    0.415842   -0.105911   -1.004840   -1.125642    0.036859   -0.041485   -0.099263    0.078042    0.008103    0.067946    0.168781   -0.510684   -0.279880    0.049284    0.004146   -0.151742    2.620816   -0.046842   -0.248854    0.192106    0.384325    0.079477   -0.181447    0.078273   -0.196173   -0.233416   -1.725335    1.191981    0.119462   -0.016894    0.255910    0.266992    1.702297   -0.414822   26.212931   -7.261342    3.670017    0.541254   -0.040846   -1.786279    0.799108    0.317846   -0.355817   -0.057393   -0.239046   -0.000795   -0.105638   -0.037545    0.320249    0.084149    0.019277    0.727784   -1.507483   -1.023207   -0.017179
 22Y    -8.933734    9.993465    0.238139    0.020149    0.104801   -0.015497   -0.143718   -0.413819   -0.039464    0.042830    0.006398    0.050095    0.032872    0.034925   -0.050738    0.028244    0.006320    0.010844   -0.063115    0.278451   -0.394798    0.004121    0.062867   -0.148641    0.084880    0.056450   -0.077308    0.092316   -0.001459   -0.111670   -0.196776   -0.080340   -0.187601    0.335955   -0.929911    0.023257   -0.649270   -0.670041   -0.907463   -2.070645    2.473936   -0.069503    0.301869    0.097964   -0.146637    0.100011    0.070915   -0.102146   -0.029498    0.031327   -0.026867    0.132804    0.415449   -0.072403    0.232647    0.401220   -0.021022    0.123888   -0.160159    0.032622    0.086595    0.080323   -0.424246   20.249123  -17.752658    0.449958   -0.063278   -0.023653    0.039048   -0.120084    1.744646   -0.814696   -0.390224    0.839148    1.448450   -0.000037    0.097421    0.023582   -0.015437    0.039137   -0.100005   -0.253798    0.509577    0.349837   -0.074412   -0.025442    0.080864   -0.591985   -0.340653    0.128789    0.035637   -0.116504   -0.082856   -0.073529   -0.168926    0.311380   -0.322770    0.105848    0.134147   -0.182434   -0.245567    0.129238   -0.057443   -1.834391    0.480572   -7.013288    5.702658   -1.172503   -0.125970    0.124333    0.571189   -0.917416   -0.873319    0.833180   -0.117635   -0.042612    0.298757    0.076189   -0.201695    0.026672    0.127049    0.202461   -0.734684    0.299320    0.401106    0.040127
 22Z    -0.887479    0.659294    1.266651    0.079442   -0.033183   -0.033337   -0.170489   -0.411757    0.085694    0.046579    0.044895    0.000318    0.039114    0.068761   -0.023463    0.035872    0.057516   -0.013819   -0.021159   -0.034236   -0.035115   -0.015098   -0.289989    0.171383   -0.106796   -0.130439    0.036352   -0.099038   -0.035530    0.085853    0.184577    0.018579    0.337532   -1.136760   -0.250918   -0.475015    1.939380   -0.578444    1.548983   -0.212075    0.404494   -0.675322   -0.095663   -0.128677    0.019248    0.006393    0.008801    0.032307   -0.034879    0.031587    0.048269   -0.071627   -0.176885    0.040151   -0.068299   -0.003497    0.019420   -0.103653    0.050473    0.226694   -0.013123   -0.094724    0.134490   -3.639611    0.450108   -4.886866    0.031874   -0.017782    0.017934    0.087543   -0.753749   -0.199875   -0.302355    1.035673    0.533616   -0.068114   -0.004338    0.050498    0.042146   -0.069254    0.068726   -0.114537    0.111667    0.174873   -0.202581   -0.087882    0.100780    0.128691    0.032195   -0.332129    0.075753   -0.038864    0.012182    0.013132    0.338713   -0.059176    0.313815    0.345455   -0.156087    0.070086    0.021822   -0.104683    0.099130   -0.139640    0.013970    3.619487   -1.214807    4.202554    0.070284    0.218942   -1.296289    0.215983    0.436499   -0.186636   -0.025895    0.052910   -0.117134    0.199352    0.162206   -0.075023    0.388837   -0.073926   -0.441934   -0.298240    0.017930   -0.116572
 23X    -0.806277   -0.311015   -0.141039   -0.007661   -0.012292   -0.009679   -0.041687   -0.140998   -0.024126    0.021438   -0.009202    0.007142   -0.003683   -0.010000    0.021187   -0.006977    0.011396   -0.008079   -0.005336    0.037951    0.051805    0.051008    0.070056    0.103492    0.023457    0.012876    0.009410    0.023703   -0.054853   -0.066126    0.019103   -0.139638    1.497272    0.033588   -0.020206    0.006841    0.137096    0.003034    0.191417    0.032205    0.028894    0.019528    0.121027   -0.133892   -0.013322    0.087772   -0.168702   -0.036996    0.007127   -0.010002    0.000958   -0.555595   -0.404100    0.379233   -0.043441   -0.053323   -0.000780    0.472515   -0.111648    0.093609   -0.103907   -0.055504   -0.021546    0.267538   -0.063278    0.031870  -11.489268   -0.880653   -2.297800    0.039445    0.088397   -0.058115    0.226966    0.277479   -0.055397   -0.351332   -0.391520   -1.005622   -0.115652   -0.093799   -0.013372    0.128358    0.277761    0.181473    1.762005    1.149864    1.551282    0.958686    0.854865   -1.552653   -0.495727   -0.650644   -0.540559    0.041060   -0.117826   -0.052133   -0.085481    0.075124    0.015122   -0.056545    0.283904    0.122609    0.063967   -0.135353   -0.139813   -0.182016    0.044794   -0.082013   -0.576689   -0.083898   -0.414107    0.037781    0.408673    0.209244    0.171310    0.501204   -0.169576    6.077745    0.128183    8.071225   -1.128394   -0.602882    0.102112    5.250765    0.400774   -5.963975
 23Y    -0.565813   -0.310155    0.058794   -0.007921    0.028097    0.008123   -0.048534   -0.069452    0.039555    0.001565    0.013319   -0.015575   -0.003446   -0.013528    0.024237    0.003527    0.001292   -0.005587    0.035170    0.034211    0.085762    0.008166   -0.122468    0.077072    0.019577    0.043516    0.027819   -0.083453    0.111445    0.210740   -0.383313   -0.533382   -0.753823   -0.020548    0.026962    0.001755   -0.001638   -0.047327   -0.131911    0.022610    0.046022    0.014417   -0.247635    0.272904   -0.056116   -0.315210    0.328627    0.076230   -0.005948   -0.013866   -0.006320   -0.544215    0.671440   -1.665971    0.051985    0.128021    0.077807    0.088179   -0.031163    0.005017   -0.165948    0.518048    0.004995    0.137466   -0.023656   -0.017782   -0.880610   -5.648946    0.178610    0.263650    0.393818   -0.219275    0.140803    0.144053   -0.058949   -0.134581    0.029030    1.208527    0.158122    0.138730    0.144058    0.034181    0.120164    0.058646    1.099214   -0.116818    0.744387    1.336288   -0.061558   -1.143401   -0.548124    0.612287    1.533650   -0.208957   -0.034263   -0.216429    0.178221   -0.161870   -0.099097    0.306915   -0.698882   -0.364417   -0.058426   -0.153154   -0.113156   -0.051939    0.008226    0.011137    0.184429    0.300182    0.130397    0.030724   -1.026931    0.299720    0.133030   -1.017786   -0.303045    0.172535    3.244622    0.532077   -0.415005   -0.286181    0.023626    0.284906    3.156370   -0.406301
 23Z     1.257179    0.624192    0.207779   -0.040702    0.016347   -0.147620    0.003501    0.039992   -0.049546    0.013460    0.017929   -0.007855   -0.004017    0.002177   -0.001009    0.000761    0.012724   -0.029993    0.048741    0.090153    0.110365    0.336800    0.438050    0.118329    0.077583    0.051567    0.040164   -0.082269    0.189338    0.618382    1.987765   -0.276427    3.771298   -0.017800   -0.047715    0.077357    0.183472    0.100239    0.689135    0.003158    0.102537    0.054622    0.305553   -0.430002   -0.029462   -0.599694    0.803569   -0.012853   -0.003557   -0.012594    0.011092    1.036510   -2.809162    2.055650    0.238938    0.535484    0.151213    0.980014   -0.163277    0.107391   -0.020503   -0.022717   -0.597534   -0.323045    0.039045    0.017935   -2.298017    0.178698  -56.100327   -0.430734   -0.741005    0.149142    0.063443    0.017061   -0.371749   -0.623488    2.203733    3.530362    0.193097    0.350306    0.050721    0.211777    0.278877    0.134877    2.748845    1.256206    0.778951   -2.662882   -1.369769    1.224500   -1.007435    2.648004    1.798599   -0.233164   -0.363380   -0.186628   -0.118856    0.090689   -0.186607    0.498943   -2.049407   -1.007436   -0.146315   -0.289052   -0.154754    0.053709   -0.034169   -0.248844   -1.960516   -0.769405   -1.201767    0.039452    2.150637    0.742359    0.089929   -2.084728    0.663367    7.587860    0.405316   22.883243   -1.493350   -0.672735    0.221153   -5.894148   -0.507322   20.125997
 24X     1.860666    2.399071   -1.130485   -0.017895    0.119977    0.054602    0.191646    0.142059    0.180138   -0.101871   -0.032139   -0.039045   -0.043928    0.007974   -0.050664    0.008234    0.016769   -0.007943    0.041812   -0.002222   -0.032017    0.046381    0.029291    0.031132    0.537519   -0.057303    0.016210    0.188933   -0.265465   -0.418449    0.266474    0.117568    0.098051    0.065623   -0.329884    0.105269    0.016736    0.010073    0.116609    0.043140   -0.105676   -0.008517    3.345058   -0.269103   -0.990868    0.097310   -0.051596   -0.149500    0.026792   -0.000437   -0.005242   -0.238082    1.594773   -0.398917    0.051473    0.004498   -0.067537    0.006316    0.044895   -0.014017   -0.186933    0.330891   -1.355437   -0.355730   -0.120003    0.087551    0.039447    0.263645   -0.430745  -22.312346  -15.847360   13.505086   -0.454573    0.037717   -0.889570   -0.122906    0.134222   -0.000618   -0.129604   -0.068152   -0.131013   -0.015877   -0.002173   -0.054322    0.164051    0.265393   -0.108479    1.150050    1.410701   -0.558457    0.076364    0.450650   -0.113460   -0.199994   -0.088477    0.040712   -1.193369    1.401160    0.373618   -0.106938   -0.002523    0.256288   -0.025772    0.105328    0.032852   -0.123758    0.167921   -0.144302   -0.144015   -0.066572   -0.189237   17.986184   10.012828   -9.272322    0.045842   -0.056003    0.821506    0.254593   -0.875838    0.428115   -0.048776   -0.151290    0.234606   -0.688276   -0.675187    0.178819
 24Y     2.448053   15.260214   -7.417302    0.043612    0.018115   -0.017438    0.099356    0.366060    0.139607   -0.065796    0.015356   -0.087238    0.027889   -0.015307    0.004067    0.044566   -0.038155   -0.164712   -0.011162    0.026828   -0.048626   -0.002896    0.062013   -0.077107    0.073079   -0.045710    0.008436    0.020304   -0.045937    0.017413    0.292091    0.063556    0.041308   -0.270362   -0.195472    0.155064   -0.208847    0.037334   -0.272991   -0.283196    0.345914    0.037534    0.681766   -1.061787   -0.086739    0.107429    0.021015   -0.150045    0.005169    0.033338    0.039927    1.617853    3.878112   -0.899447    0.033897    0.117314    0.003045    0.013026    0.061603   -0.103811    0.590883   -0.289913   -1.751667   -1.327228    1.744474   -0.753851    0.088407    0.393794   -0.740996  -15.847007  -29.857986   18.230510   -0.011411   -0.410704   -1.461396   -0.149589    0.452180    0.116588   -0.086060   -0.053087   -0.179172    0.011736   -0.024766   -0.108230    0.457749    0.557947   -0.164722    1.374026    1.000092   -0.635165    0.125642    0.425069   -0.133913    0.045465    0.003202    0.093109   -0.186786    0.515347   -0.052512   -0.011031   -0.268653   -0.134687    0.033357   -0.182572    0.047875    1.474116   -0.343886    0.132111   -0.044940   -0.116484    0.199693    9.828414   10.494813   -6.244413   -0.068810   -0.117126    0.827242    0.189742   -1.865538    0.781581   -0.254607   -0.268273    0.425079   -0.897900   -0.692335    0.385990
 24Z    -1.548942   -8.361296    5.641633    0.037638    0.103211    0.052408   -0.160226   -0.649651    0.245787   -0.067624    0.088077    0.177871    0.047052    0.057195   -0.093883    0.097082   -0.009638    0.002259    0.017892    0.004661    0.068506    0.046483   -0.094312    0.086609   -0.054728    0.034344    0.053464   -0.125215    0.112647    0.054857   -0.088733   -0.072504   -0.008024    0.066877    0.162495   -0.093845    0.076994   -0.029187    0.079552    0.098434   -0.068943   -0.002905   -0.751361    0.167258   -0.641543   -0.314959    0.172662    0.314613    0.013513    0.045214   -0.010801   -0.247554   -0.723618   -0.557743   -0.085630   -0.015276    0.049996    0.161890   -0.224106    0.227253   -1.417373   -1.146146    3.433089    0.415971   -0.814622   -0.199860   -0.058118   -0.219266    0.149144   13.503390   18.227788  -19.187765    0.019122   -0.361142    2.839181   -0.027960   -0.067033    0.004995    0.228660    0.039432    0.311795   -0.089866    0.075712    0.396992   -0.334217   -0.299796    0.215095   -0.685944   -0.718050   -0.060772   -0.046182   -0.516252    0.318498   -0.159699    0.071694   -0.239191    0.322808   -0.424005    0.016144    0.271048   -0.090201   -0.081627    0.111391   -0.026142   -0.168444   -0.457796    0.064829    0.035083   -0.117586    0.144132   -0.113930   -9.329592   -6.326973    9.334897    0.036290    0.025216   -1.646909    0.097215    0.635129   -0.144148    0.174987    0.490979   -0.753413    0.324567    0.535485   -0.104912
 25X     1.843812    0.129589   -0.135788   -0.068115    0.714455    0.106569    1.246663   -2.000066   -0.208131    0.017099    0.769678    0.203270    0.156042    0.210711   -0.129266   -0.208088   -0.193336   -0.075414    0.023286   -0.087045   -0.109032    0.055380   -0.197664   -0.001974    0.040852   -0.004847   -0.028215    0.040297    0.012167   -0.082339    0.413889    0.021504    0.214727    0.048662    0.052862   -0.063942    0.103989   -0.135394   -0.017832    0.048004   -0.194941   -0.034086    0.014444    0.051218   -0.093878    0.064246   -0.007929   -0.023779    0.089556    0.148237   -0.014084    0.116717    0.350287   -0.135146    0.031154   -0.044184   -0.074661    0.100449   -1.082597    0.942535   -0.000434    0.064176   -0.014387   -0.105938   -0.390155   -0.302314    0.226961    0.140803    0.063453   -0.454587   -0.011496    0.019155   -6.568530   -0.974783    0.877068    0.212520   -0.048244   -0.159881    0.012266   -0.005700   -0.006712   -0.582357   -0.231102   -0.623669    1.193879    1.614966   -1.346229    0.782140    0.885244    0.737917    0.083805    0.260573    0.054721   -0.039581    0.148515    0.078538   -0.078757   -0.058979    0.110540   -0.181541    0.084663    0.198678   -0.146928    0.387160    0.242695   -0.304600    0.225081    0.162141   -0.591248    0.320732   -0.109664    0.050675   -0.199948    0.103700   -0.032178   -0.152993    0.049440   -0.893531   -0.511386    0.100131    3.926776    0.362498   -0.358040   -0.687151   -0.422330   -0.116816
 25Y     0.022585    2.017625   -0.693247    0.880919    2.309296    0.348279   -2.318288   -6.221846   -0.839359    0.417180    1.185806    0.067781    0.367476    1.217323   -0.112121    0.460098    1.363420    0.216214   -0.036345    0.089002    0.027278   -0.169462    0.432223   -0.049502   -0.019745    0.043530    0.030048   -0.048422    0.061620   -0.004001   -0.101050    0.040235   -0.032837   -0.303816   -0.017153    0.229014   -0.387026    0.149366    0.079929   -0.329052    0.328691    0.247012    0.067974   -0.039806   -0.022960    0.024212    0.006673   -0.013418    0.136701    0.503697    0.046718    0.208873    0.441397   -0.297588   -0.011475   -0.043658   -0.020439   -1.619834    1.239263   -1.830423    0.064004    0.070386   -0.053486   -1.005162    0.839401    1.035850    0.277487    0.144071    0.017064    0.037701   -0.411087   -0.361183   -0.974938   -9.497043    3.324350    0.318083   -0.018150   -0.220999   -0.009069    0.044335   -0.002791   -0.114310   -0.751903    0.562213    2.286135    1.284701   -1.733810    1.020318    0.410929    0.705638    0.055243    0.262793    0.045717    0.068339   -0.261460   -0.037748    0.043594    0.135529   -0.092897   -0.076013    0.107753    0.129769    0.200165    0.011071   -0.079918    1.131393   -0.432327   -0.182641    1.322999   -0.789038   -0.119928   -0.171539   -0.064195    0.258921   -0.038349   -0.180367    0.045047   -1.356497   -0.792221    0.173099    0.202047    5.277045   -0.821710   -0.523136   -0.496927    0.033067
 25Z     0.082736    0.685949    3.395338    0.104398    0.188926   -0.311912   -0.171633   -0.237478    2.696995    0.075778   -0.246046   -0.085901    0.092861    0.416423    0.113445   -0.159088   -0.187244   -0.053811   -0.146858    0.192475    0.678081    0.181395   -0.386281    0.029371   -0.092018   -0.041450    0.070973   -0.136449    0.015970    0.116181    0.753153    0.023677    0.185998   -0.234852   -0.015758    0.061543    0.025110    0.063243   -0.411179   -0.399981    0.810348    0.045496   -0.456949   -0.068273    0.065109   -0.101197    0.048696    0.058173   -0.031354    0.014868    0.096024   -0.333767   -0.841050    0.071043   -0.603551    0.101931    0.124868    1.699966   -2.075527    0.825413   -0.198703   -0.143593    0.521251   -1.126112    1.448709    0.533615   -0.055397   -0.058944   -0.371752   -0.889662   -1.462124    2.839405    0.877858    3.326800  -26.763945   -0.331746   -0.037424    0.116283    0.062776   -0.005109    0.104560   -1.165483    1.702546    3.623504   -1.771896   -1.561228    0.296311    1.518249    1.207853    0.384372    0.096822    0.234239    0.057109    0.003299    0.120933   -0.246914    0.313259   -0.022276   -0.104418    0.400582   -0.036180   -0.169071    1.649557   -1.504252   -1.142459    1.206006   -0.723188    0.291509   -1.646262    0.787775    0.536307    1.396877    1.186203   -0.757062    0.000458   -0.094739   -0.245167    1.313641    0.891829    0.231627   -0.785732   -3.162920   12.221713   -1.016094   -0.558308    0.271971
 26X    -0.079344    0.002102    0.180984    0.024162   -0.268971   -0.044794   -0.016155   -0.063291    0.101636   -0.012297    0.081079   -0.032007   -0.012278    0.000942   -0.038700    0.061139    0.041310    0.004531    0.060634   -0.000010    0.196858    0.071395   -0.042603    0.051518   -0.030328   -0.030492   -0.046651   -0.495951   -0.389334   -1.309529   -0.040916    0.032504   -0.098962    0.019958    0.017236   -0.092641    0.058416    0.016522   -0.026387    0.038900    0.179224    0.000463    0.189410   -0.258867   -0.091466    1.424771   -2.411767   -0.638460    0.027367    0.009082    0.078802   -0.049497   -1.614058   -0.439142   -0.105515    0.997341    0.462991    0.511373   -0.068495    0.050457    0.123934   -0.243726   -0.524460    0.036859   -0.000036   -0.068113   -0.351213   -0.134554   -0.623952   -0.122907   -0.149603   -0.027961    0.212519    0.318074   -0.331753  -16.893136   12.271686   12.698104    0.305071   -0.090235    0.104847    0.119716    0.244217    0.131055    3.172782    0.325123   -1.335217    0.044429    0.009768   -0.104257    0.182300   -0.466738   -0.076133   -0.172032    0.046578   -0.258661   -0.024042    0.156465    0.398985    3.019282   -1.565763   -1.022540   -0.303248   -0.204398   -0.214457   -0.026796   -0.150829    0.042991   -0.220402    0.111559    0.045203    0.108142    0.839095    0.381372   -1.023222    0.726075    0.381034   11.626439   -7.366615   -8.322907   -1.371993   -0.992376   -0.028949   -0.087728    0.086781    0.486268
 26Y    -0.015427   -0.168833    0.094018    0.061987    0.368485    0.161783   -0.025267   -0.105751    0.021008    0.010992   -0.032946   -0.012488   -0.045613    0.004489    0.107177   -0.027575   -0.026593    0.023513    0.242362    0.043065    0.314494   -0.019681    0.067089    0.073157    0.038838    0.029715    0.140658   -0.113302    0.063090    2.156706    0.084882   -0.051201    0.220749   -0.019583   -0.046563    0.154489    0.018268    0.039193    0.046820    0.255206    0.388672   -0.069637   -0.459490    0.564201    0.128855   -2.529737    2.341430    0.830187   -0.085999   -0.318378   -0.128289   -1.640109    3.640246    0.997157    2.487539    2.651872    1.185721   -0.061210   -0.016362   -0.011900   -0.230539    0.389877    0.896761   -0.041487    0.097425   -0.004339   -0.391571    0.029006    2.204074    0.134209    0.452194   -0.067028   -0.048243   -0.018144   -0.037429   12.272347  -33.381125  -22.785390   -0.421111    0.009489   -0.023775    0.257955   -0.191325   -0.198338   -0.923268   -0.906326    0.195171   -0.144448   -0.052436    0.171874   -0.289880    0.659042    0.192432    0.112357   -0.088562   -0.170201    0.082678   -0.222065   -0.856028   -1.844747   17.931272    9.786295   -1.692317   -0.394241   -0.161307    0.009952   -0.220560   -0.070234   -0.049849   -0.017485   -0.103407    0.063541   -1.881037   -0.671242    1.512340   -0.861597   -0.662051   -7.109482    8.880613    6.673428    0.304936    0.414141    0.195837    0.279545   -0.063075   -0.939279
 26Z     0.177696    0.034602   -0.080315   -0.260658   -0.384314   -0.270462    0.043996    0.299283    0.071883   -0.010375    0.062847    0.046017    0.026924    0.036156   -0.066087    0.044792    0.066774    0.023993    0.112593    0.040177    0.099584    0.022106    0.085442    0.060924    0.250031    0.217698    0.269688   -0.350733    1.543271    3.682052    0.225537   -0.053287    0.427229   -0.041795   -0.155347    0.247139    0.000034    0.010439    0.070758    0.049307    0.087264    0.015423   -0.305686    0.371185    0.255347   -0.776851    0.955097   -0.311140    0.268019    0.156935    0.111645   -0.444193    1.125866   -0.475278    0.909456    1.176011   -0.222033   -0.208738    0.004268   -0.011997   -0.113753    0.219252    0.171249   -0.099270    0.023585    0.050498   -1.005725    1.208636    3.531102   -0.000619    0.116594    0.004997   -0.159882   -0.221009    0.116288   12.698343  -22.782773  -24.259957   -0.106156    0.058847    0.017187    0.074388   -0.223224   -0.148628   -2.026452   -0.273407   -0.019880   -0.365844   -0.199241    0.289839   -0.225833    0.518706    0.388379   -0.134205   -0.186777   -0.119567   -0.165180   -0.181850   -1.454850   -1.252524   10.124544    9.161537   -0.721624   -0.132502   -0.000297    0.104627    0.030349   -0.150536   -0.121931   -0.111279   -0.236259    0.192605   -0.823941   -0.185803    0.532512   -0.552809   -0.188321   -8.084725    6.856552   10.711236    0.745780    0.678225    0.107805    0.504001    0.173153   -1.730389
 27X    -0.029136   -0.021343   -0.041063    0.003829   -0.097370   -0.048267   -0.011079   -0.016543   -0.026207    0.001660   -0.023738   -0.014472    0.005078   -0.021579    0.001201   -0.018398   -0.021019   -0.012826    0.088592   -0.276502    2.041525    0.791113   -2.751876    0.870059    4.236374    1.014837    1.263946    0.508400   -0.078184    0.892366   -0.405549   -0.003299   -0.187273    0.262622    0.265987   -0.074655   -0.076999   -0.186582    0.226254    0.059643   -0.088093    0.168594    0.673605   -0.184299    0.218615    4.098526   -0.917602    0.922746   -0.052634    0.404839    0.114937    0.065677    0.135377    0.221329    0.862153    0.130232    0.225378    0.164905   -0.333701    0.007844    0.340175    0.453619    2.403492    0.078044   -0.015437    0.042145   -0.115653    0.158139    0.193108   -0.129601   -0.086060    0.228671    0.012266   -0.009069    0.062779    0.305068   -0.421103   -0.106143  -40.511477   -2.081546  -22.997138   -0.064063    0.057977    0.186564    0.096068    0.014363    0.025207    0.113916    0.339366    0.026898    0.361745    2.825926    0.518804   15.507388   -5.220728    9.525975   -1.738890   -0.703665   -0.549662   -1.769998    1.156577   -0.769146   -0.333095   -0.024420   -0.938775   -0.158380   -0.025222   -0.082277    0.484203    1.399407   -0.182041   -0.167148    0.067712   -1.194193   16.125174    6.408342    7.179461   -0.173374    0.032162   -0.028020   -0.095278    0.047550   -0.098115    0.604529   -1.303432   -0.217621
 27Y    -0.136334   -0.074209    0.004127   -0.020813   -0.108973   -0.018981   -0.007702   -0.021720   -0.008714   -0.006423   -0.030583   -0.003348   -0.008997   -0.028858    0.007537   -0.015032   -0.034915   -0.004624   -0.055403   -0.558974   -0.062294   -1.329006    1.629949   -0.932502    1.167291   -0.365168    0.305663    0.046459    0.022371    0.049968   -0.050767    0.238113    0.007430    0.098121    0.054547   -0.062443    0.070412    0.120358   -0.300041    0.011300    0.015583   -0.048765    0.207714   -0.083058    0.041817   -0.827630   -0.508924   -0.134704    0.042430    0.234667    0.058880   -0.021334    0.062526    0.063659   -0.119069   -0.037104    0.003259   -0.223133    0.338347   -0.010352    0.103382   -0.488048    0.307417    0.008100    0.039137   -0.069254   -0.093787    0.138730    0.350304   -0.068154   -0.053090    0.039447   -0.005701    0.044334   -0.005109   -0.090229    0.009479    0.058847   -2.080783  -12.149433   -0.022664    0.028514   -0.022317   -0.007391   -0.021771    0.053268    0.055108    0.222945    0.411284    0.047492    1.415777    2.224725    0.785180   -5.357462    5.090229   -3.964657   -0.361776   -0.053781   -0.044685    0.240113    0.014809    0.020133    0.028625    0.036696    0.124651   -0.031041   -0.091541    0.287731   -0.184393   -1.162871    0.380091    0.038622    0.047278   -0.291862    6.827755    6.548704    3.787090    0.030867   -0.118635   -0.313320    0.159856   -0.139614    0.003856    0.368456   -1.243316   -0.483978
 27Z     0.019726    0.137446   -0.143351   -0.002634   -0.059467   -0.013942   -0.002354   -0.010409   -0.064700    0.004534   -0.023937   -0.019725    0.029482    0.001463   -0.030610   -0.016742   -0.016076    0.005080    1.421282   -0.569752    3.556004    0.534507   -1.070062   -0.345913    1.556201    0.345824   -0.218182    0.239316    0.000438    0.147520   -0.185235   -0.010646   -0.100622    0.112742    0.038093   -0.001667   -0.011893   -0.127045    0.085185    0.040543   -0.340228    0.333346    0.500574   -0.181215    0.315543    1.121119   -0.195784   -0.461535    0.002015    0.236945    0.039183    0.026878    0.339038    0.320590    0.543594    0.130890    0.323767    0.051230   -0.119070    0.029808    1.653412    0.738579    3.229606    0.067948   -0.100010    0.068726   -0.013368    0.144060    0.050719   -0.131004   -0.179164    0.311796   -0.006712   -0.002792    0.104571    0.104848   -0.023783    0.017187  -22.992341   -0.022141  -20.453089   -0.145514    0.165050    0.375820    0.059097    0.079367    0.060614    0.012215    0.086813    0.033069    0.327770    0.893955   -0.596499    9.558873   -3.948203    9.975677   -0.785106   -0.161480   -0.145022   -0.703710    0.214573   -0.140339   -0.369020    0.056260   -1.577006   -0.082102    0.219237   -0.113275    0.196355    0.694709   -0.038065   -0.111468   -0.005291   -1.692205    7.250116    3.632856    7.105605   -0.048769   -0.247896   -0.090449   -0.019941   -0.129341   -0.220677    0.193539   -0.611805   -0.022541
 28X     0.040639    0.103432    0.160334    0.004573   -0.151575   -0.050070   -0.130820    0.194486   -0.256802   -0.039525   -0.001861    0.010745    0.043633   -0.334149    0.132271    0.093141   -0.016558   -0.037460   -0.172291   -0.283905   -1.141711    0.156832   -0.443182   -0.087430    0.075016    0.040795   -0.117230    0.173365    0.216987   -0.370864    0.240487   -0.086226    0.099176   -0.100171   -0.166139    0.007350    0.110742   -0.247321   -0.446983   -0.114262   -1.534601   -0.370342    0.045159    0.003442   -0.083605    0.485127   -0.026887    0.050403    0.024596    0.193253    0.027798    0.053338    0.219340   -0.071355    3.502159    0.133569   -1.137436    1.145292   -2.148447   -0.867528    0.048345    0.014378   -0.024986    0.168791   -0.253795   -0.114535    0.128358    0.034178    0.211788   -0.015877    0.011736   -0.089863   -0.582363   -0.114300   -1.165412    0.119714    0.257956    0.074381   -0.064064    0.028513   -0.145533  -17.144853   11.167894   11.252999    0.033444    1.093834    0.650118   -0.012542   -0.024766   -0.012936    0.057186   -0.034879    0.035849   -0.139287    0.103468    0.629095   -0.079544    0.007720    0.259362   -1.310128   -1.146877    0.190933   11.997758   -6.957085   -6.831182   -0.001750    0.796519    0.362630   -0.913167    0.631449    0.246249   -0.026230   -0.136588    0.059383   -0.193493    0.105800    0.058325   -0.421755   -0.323928   -0.042909    2.906300   -0.957396   -0.778972   -0.191875    0.031718   -0.274042
 28Y     0.089120   -0.068790   -0.273713   -0.016751   -0.153677   -0.125966    0.493884    0.889015   -0.596737   -0.106913    0.008534   -0.068939   -0.233648   -0.242565    0.313601    0.026196   -0.070390    0.023026   -0.538003   -0.121859    1.993723   -0.246961    0.613182    0.109037   -0.115007   -0.006877    0.138918   -0.075275   -0.021103    0.000720   -0.366270   -0.003397   -0.084319    0.136100    0.474927   -0.094791   -0.276981    0.377461    0.864582   -1.534524    4.010637    0.853252   -0.022681    0.090669   -0.009649   -0.077181   -0.032675   -0.027349    0.095836    0.199131    0.021337    0.201468    0.431968   -0.135451   -1.036559   -0.923194    0.134765   -2.353647    2.217163    1.199307    0.018671    0.030203    0.045527   -0.510668    0.509547    0.111650    0.277752    0.120156    0.278874   -0.002171   -0.024769    0.075728   -0.231023   -0.751605    1.702021    0.244215   -0.191326   -0.223215    0.057978   -0.022314    0.165060   11.167434  -33.106331  -23.807866    2.163757    2.129328    1.392858    0.002862    0.014539    0.095101   -0.009677    0.062555    0.062573    0.205148   -0.167937   -0.767198    0.000858   -0.216165    0.107039    0.287347    0.475627    0.127586   -7.099149    8.787445    5.400220    0.185501   -1.796808   -0.656719    1.615336   -0.826897   -0.455446   -0.011675   -0.205825   -0.018185   -0.034696   -0.018326   -0.075258   -1.569200   -0.585594    0.182672   -0.929087   18.219661   12.177524    0.128284   -0.103326   -0.155902
 28Z    -0.084137   -0.292202   -0.718262   -0.033295   -0.014121    0.119949   -0.074230    0.530424    0.523587    0.144728   -0.140874   -0.035180    0.006065    0.016970    0.321088   -0.137641   -0.018928   -0.088035   -1.346452    1.235270    3.961098   -0.214440    0.586063    0.321277   -0.351102   -0.192855    0.299438   -0.117095   -0.133939    0.100137   -0.135724    0.045569   -0.029210    0.001776    0.108306   -0.021907   -0.117559    0.212094    0.185466   -0.518368    1.381289   -0.364968   -0.101349    0.027076    0.074666   -0.119764   -0.015226    0.019353   -0.055284   -0.285095   -0.046399    0.078366    0.158722    0.016455   -1.537610   -0.131737   -0.329111   -0.914614    1.146388   -0.207150    0.007203    0.013446    0.071934   -0.279877    0.349815    0.174838    0.181474    0.058640    0.134880   -0.054325   -0.108224    0.396972   -0.623640    0.562330    3.623546    0.131061   -0.198344   -0.148627    0.186550   -0.007373    0.375812   11.252313  -23.805825  -27.546393    1.168328    1.350209   -0.076005    0.240601    0.165682    0.162632    0.029880    0.083763    0.066152    0.427918   -0.028807   -1.713795    0.239540    0.066407   -0.102617    0.539741    0.552070    0.001180   -6.793980    5.299686    7.974792    0.182625   -0.765732   -0.186217    0.618857   -0.538023   -0.151000    0.094156   -0.038284   -0.174406   -0.149274   -0.106427   -0.225717   -0.823152   -0.187256    0.126056   -0.871423   13.180802   13.210017   -0.076845   -0.121748   -0.096327
 29X     0.164344    0.043495    0.668628    0.061773   -0.006112    0.139710   -0.225213   -0.958410    0.063241   -0.022018    0.041088    0.031518    0.002965   -0.008749    0.038353    0.045914    0.067870    0.041850   -0.105356    0.032455    0.268196    0.198363   -0.538483    0.082671   -0.044052   -0.059692   -0.030474    0.000005   -0.133561   -0.557586    0.850722   -0.144094    0.694792    0.048447    0.030492   -0.090599    0.344957   -0.126288   -0.428625   -0.136966    0.258769   -0.021902   -0.230173    0.219880   -0.074060    0.337230   -0.444199   -0.059518   -0.022325   -0.004358    0.010948    0.443015    2.569322   -0.343342   -0.464249   -0.379940   -0.157434    4.541764   -0.471444    0.219951    0.042339    0.218358    0.213123    0.049253   -0.074396   -0.202566    1.761510    1.099203    2.749284    0.164049    0.457762   -0.334218    1.193706    2.285729   -1.771315    3.172312   -0.923042   -2.026270    0.096066   -0.021771    0.059096    0.033403    2.163356    1.167986  -50.855776  -26.642689   -0.961550   -0.422914   -0.202020    0.142422   -0.099809    0.208542    0.325375   -0.052435    0.265878   -0.056862    0.087149   -0.023400    0.243853   -0.194031    1.953074    1.359850    1.230880   -0.636688   -0.736837   -0.076994    0.010067    0.295418   -1.962400    1.255481    0.198198    0.139463   -1.446489   -0.252076   -0.192331   -0.050376   -0.126093   18.236458    7.388555   -0.044762   21.328115   12.508150    1.335728    0.532842    0.218678   -2.074101
 29Y    -0.009169    0.123080    0.518290    0.024151    0.115250    0.064929   -0.133493   -0.659067   -0.005512   -0.085705    0.041395    0.054513   -0.009969   -0.040523    0.081178    0.066095    0.038312    0.029082   -0.082029    0.081049    0.494926   -0.015117   -0.044262    0.080550   -0.062005    0.028885    0.077102   -0.052507   -0.024197    0.047332    0.112007   -0.052339    0.215181   -0.017572    0.092544   -0.011253    0.069792    0.031199    0.019724   -0.148983    0.486215    0.065237   -0.287570    0.377060   -0.004170   -0.062327   -0.020949    0.053647   -0.027558   -0.049769    0.009807    1.778957    3.083878   -0.434643   -0.415628    0.005963    0.218785    0.219835   -0.758780    0.065682    0.007399    0.259450    0.399619    0.004152   -0.025441   -0.087878    1.149743   -0.116823    1.256736    0.265392    0.557967   -0.299809    1.614915    1.284735   -1.561331    0.325173   -0.906373   -0.273480    0.014362    0.053270    0.079363    1.093928    2.129658    1.350467  -26.635143  -20.617404   -0.604946   -0.188513   -0.218421    0.031934   -0.049527    0.113427    0.165834    0.054277   -0.070104   -0.279769    0.203464   -0.198453   -0.102643    0.280294    0.441089    0.074176    0.990488   -0.959049   -1.070820    0.010418   -0.265720   -0.043644   -0.204646    0.133704   -0.070765    0.110120   -1.823357   -0.466263    0.094608   -0.169043   -0.265875    7.295434    6.536549    0.053516   12.426947   10.849356    0.994361    0.275510    0.156035   -0.919171
 29Z     0.411864    0.183747   -0.373509   -0.011751   -0.013360   -0.055667    0.081688    0.623279    0.214106   -0.004648    0.001589   -0.031713   -0.051636   -0.125360    0.008489    0.027158   -0.069111   -0.041146   -0.024696    0.063799    0.240585    0.044417   -0.000248    0.055665    0.001803   -0.006107    0.061450   -0.017544    0.016684    0.184273    0.212376   -0.008105    0.301706   -0.054293    0.015431    0.056547    0.067455    0.022295   -0.032971   -0.076743    0.261751    0.008475   -0.014429   -0.051501    0.021506   -0.149776    0.173255    0.014098    0.002594   -0.116261   -0.003384   -0.364954   -0.820588   -0.533325   -0.162252    0.196239    0.093795    0.580438   -0.041208   -0.659264   -0.041483    0.010600   -0.077711   -0.151718    0.080860    0.100787    1.551201    0.744393    0.778993   -0.108487   -0.164724    0.215101   -1.346201   -1.733836    0.296293   -1.335110    0.195207   -0.019871    0.025208    0.055108    0.060614    0.650088    1.392846   -0.075993   -0.961051   -0.604794   -4.740483    0.047219   -0.007910    0.503321   -0.040909    0.215436    0.165131    0.011226   -0.013561   -0.169981   -0.005981   -0.011706   -0.139971    0.269271   -0.461605   -0.378610    0.371858   -0.600112   -0.450677    0.130191   -0.185936   -0.020560   -0.406285    0.117150   -0.102245    0.062692    0.315807    0.084895    0.101252   -0.301171   -0.007036   -0.061329    0.113465    3.081834    0.806766    0.721086    2.386327   -0.065491   -0.182824   -1.019872
 30X    18.977054    6.094133   -0.382526   -0.034509    0.026169    0.020360   -0.118320   -0.569098   -0.023449    0.032779    0.101254    0.011546    0.028417    0.097176    0.008009    0.011898    0.090296    0.027609    0.020643    0.022727    0.085543    0.334323    0.488662    0.168739    0.074455    0.043096    0.009399    0.059581    0.001638   -0.091127    3.714349    1.236695    1.650928    0.417364    0.080201   -0.079773    0.362186   -0.010180    0.892604    0.228351   -0.331562    0.016775    0.276240    0.064848   -0.087379   -0.118977    0.178883   -0.037265    0.019595    0.005862   -0.016503   -0.025898    0.577408   -0.316448   -0.038854   -0.070710   -0.016630    0.734317   -0.250140    0.310867    0.075311    0.279367   -0.489334    2.620366   -0.591702    0.128744    0.958264    1.336209   -2.662976    1.149860    1.373656   -0.685584    0.781959    1.019846    1.517333    0.044424   -0.144445   -0.365850    0.113915    0.222943    0.012214   -0.012539    0.002862    0.240610   -0.422916   -0.188513    0.047252  -47.319558  -25.051872    2.722049   -0.237510    1.979023    0.034954   -0.125272   -0.265190   -0.116979   -0.260183   -0.055470    0.118959    0.010308    0.080802    0.178225    0.011528    0.109715   -0.110647   -1.267980    0.451373   -0.404361   -1.515154   -0.586195   -1.500404   -0.619397   -0.783056    0.681939    0.008629   -0.976907    0.332655    0.809621    0.059329    1.552756   -0.022234    0.377041   -0.844191   20.263567   13.473828   -2.538644
 30Y     6.263430    3.404713   -0.187152   -0.004182    0.023535    0.003880   -0.042946   -0.315649    0.020248    0.018364    0.044214    0.014624    0.020403    0.037298   -0.021184   -0.026369   -0.030675   -0.016574    0.017410    0.041999    0.064188    0.118735    0.087858    0.039480    0.050949    0.037955    0.004889   -0.014275    0.033870   -0.050734    0.878205   -0.368963    0.355201   -0.068633   -0.031248    0.047118    0.032332   -0.008742    0.136682   -0.010522    0.025745    0.034109    0.249684    0.056506   -0.122683   -0.258621    0.337372   -0.033964   -0.002882   -0.002790   -0.002578    0.057300    0.404413   -0.224252   -0.073605    0.032349    0.026699    0.235958   -0.119560    0.117495    0.106137    0.320753   -0.659236   -0.046732   -0.340711    0.032207    0.854672   -0.061563   -1.370177    1.410666    1.000185   -0.718144    0.885188    0.410844    1.207814    0.009766   -0.052437   -0.199258    0.339344    0.411268    0.086807   -0.024768    0.014542    0.165701   -0.202020   -0.218417   -0.007898  -25.046656  -20.775577    1.994790    1.358686    3.573032    0.046475   -0.236802   -0.142298   -0.147609   -0.079232    0.026529    0.039861    0.199066   -0.111379    0.104743    0.049837   -0.104246   -0.074775    0.029200   -0.011026   -0.050885   -0.497373   -0.095605   -0.390267   -0.593724   -0.571100    0.691836    0.019198   -1.683663    0.621825    0.414704    0.108344    0.939260    0.010875    0.368074   -0.550289   13.599234   14.244250   -1.968271
 30Z     0.228819    0.065485    1.118321    0.010470    0.032265   -0.008119   -0.049283   -0.417521    0.078697    0.027518    0.059475    0.011504    0.025677    0.073104   -0.008986    0.005405    0.058922   -0.002486    0.010521    0.038228    0.064433    0.117894    0.095967    0.027080    0.004596    0.005270    0.019449   -0.037088    0.015268    0.062379    1.180841    0.355199   -0.289160   -0.045070    0.017976    0.037930    0.032197    0.007648    0.022988   -0.021721    0.086273    0.038565   -0.101632   -0.093246    0.037851   -0.073339    0.068814    0.024857   -0.000223   -0.003211    0.026454   -0.000094   -0.439845    0.191437   -0.023430    0.053198    0.047825    0.319358   -0.130367    0.093009   -0.030225   -0.081047   -0.001013   -0.248851    0.128776   -0.332134   -1.552601   -1.143397    1.224755   -0.558426   -0.635075   -0.060786    0.737869    0.705548    0.384362   -0.104257    0.171865    0.289852    0.026900    0.047495    0.033069   -0.012928    0.095119    0.162668    0.142402    0.031936    0.503313    2.721163    1.994118   -4.453859    0.174131    0.611605   -0.647227   -0.027619   -0.072569   -0.039103    0.046536    0.006840   -0.044530    0.124760   -0.209509   -0.192219    0.085923   -0.184856   -0.158181    0.100969   -0.083800   -0.067373   -0.530585   -0.056675   -0.235353    0.261507    0.550080   -0.168558    0.037947   -0.080209    0.011698   -0.042298    0.243129   -1.235016   -0.510931   -0.018237   -0.448394   -2.452802   -1.970042    3.880000
 31X    -0.361126   -0.261236   -0.034697   -0.007150   -0.000003   -0.005698   -0.016982   -0.038402   -0.025227   -0.004058    0.020748    0.006041   -0.010521   -0.001259   -0.004518   -0.000524    0.010263    0.005382    0.057818    0.042617    0.321980    0.461798    0.090911    0.197508    0.309115    0.117854    0.107911    0.112641   -0.097923    0.231046    0.847518   -1.543480    0.440321    0.061257   -0.004108    0.028577    0.052089   -0.047367    0.408161    0.082020    0.001273    0.077949    0.013134    0.006681   -0.003513    0.433635   -1.745667    0.134848   -0.002112    0.008764   -0.002668   -0.056504    0.058440   -0.058656    0.241233   -0.011823    0.073732    0.375195   -0.117283    0.100872   -0.698037    0.068048   -0.162431    0.192077    0.035640    0.075756   -0.495723   -0.548109   -1.007753    0.076364    0.125660   -0.046188    0.083803    0.055255    0.096826    0.182301   -0.289900   -0.225852    0.361896    1.415701    0.327831    0.057188   -0.009675    0.029878   -0.099818   -0.049525   -0.040910   -0.237734    1.358490    0.174129   -6.988877    3.225707    2.537511   -0.695784   -0.133551   -0.673096   -0.188049   -0.065146   -0.149153   -0.735082    0.476789   -0.241989   -0.195488   -0.013877   -0.236986   -0.226598    0.017638   -0.251641   -0.843415   -0.062723   -0.809434   -0.001582   -0.025302    0.089671    3.418809    2.218634   -0.531688    0.259217    0.013249    0.462653   -0.192493    0.116825   -0.115983    4.378550   -4.418828   -1.300501
 31Y    -1.785601   -0.604138    0.058853    0.009077   -0.036486    0.004452   -0.038042   -0.087869   -0.034394    0.004594   -0.001614    0.013450    0.005619   -0.017883   -0.008805    0.012591   -0.003459    0.003402    0.105632   -0.069734    0.445427    0.088033   -0.635467    0.039272    0.487216    0.110832    0.094398   -0.253358    0.277526   -0.443237   -2.916704    1.744397   -0.951290    0.027473    0.054145   -0.071688   -0.070670   -0.110377   -0.406543    0.000617   -0.070059    0.002445   -0.188579    0.082778   -0.301643   -2.370516    3.140044   -0.366823   -0.000976   -0.000265    0.014551    0.058864   -0.470848    0.010562   -0.522093   -0.072146    0.030132   -0.458689    0.024403   -0.091300    0.237301    0.990582   -3.144443    0.384300   -0.116503   -0.038866   -0.650231    0.612265    2.647981    0.450628    0.425058   -0.516257    0.260563    0.262792    0.234219   -0.466713    0.659035    0.518717    2.825631    2.224000    0.893474   -0.034881    0.062555    0.083759    0.208552    0.113426    0.215445    1.979350    3.572502    0.611739    3.227458  -54.701284    0.255120   -1.766809    0.787863   -1.310524    0.024158   -0.179322    0.228115    1.884307   -0.970529    0.445480    0.161473    0.067394   -0.187173   -0.145686    0.075978    0.164166    1.544972    0.992051    1.248218    0.063034    0.323845    1.668578    2.072949   22.448002   -5.450267   -0.348991    0.120777   -1.585290   -0.012903   -0.169122   -0.185006   -4.092946   19.144857    5.161594
 31Z    -0.171262    0.114207   -0.069277   -0.005440    0.009252   -0.038906   -0.003132   -0.013960   -0.059244   -0.007089   -0.007007    0.008779   -0.004222   -0.004992   -0.003084   -0.009008    0.003211    0.018142    0.098077    0.093724    0.071326    0.225355    0.030569   -0.029230    0.109041    0.022323    0.020648    0.034852   -0.007122   -0.002648    0.613007   -0.800579   -0.517571    0.030943   -0.071355    0.059198    0.103878   -0.094829    0.095473    0.010943    0.000166    0.043537    0.296008   -0.138238    0.180444   -0.226799    0.374026   -0.459758    0.008961    0.001790   -0.000924    0.067317   -0.011571    0.276159    0.060308    0.066909    0.038255    0.135365   -0.038922    0.017181   -0.148477   -1.724976    1.930635    0.079484   -0.082851    0.012185   -0.540629    1.533711    1.799122   -0.113451   -0.133914    0.318512    0.054724    0.045724    0.057114   -0.076123    0.192423    0.388396    0.518600    0.785170   -0.596546    0.035849    0.062573    0.066151    0.325376    0.165836    0.165129    0.035240    0.046498   -0.647245    2.537591    0.254970   -9.751760   -0.379708   -0.279945   -0.042928   -0.263239    0.164834   -0.053009   -0.020459   -0.158319   -0.113881   -0.093458   -0.070902   -0.142231   -0.078216    0.067101   -0.139373   -0.423962    0.214685   -0.050113   -0.190983   -0.018655   -1.326370   -0.527264   -5.833575    4.806915   -0.503866   -0.119482   -1.227618   -0.254091   -0.113377   -0.060920   -1.340038    5.474870    4.959332
 32X     0.117358   -0.012135    0.032350   -0.054458    0.646990    0.168863    0.036217    0.053488   -0.039610   -0.003719   -0.017638    0.003522    0.028646    0.016771   -0.031010    0.005042   -0.007627    0.007226    4.471522   -0.380094   -5.085025    4.368583   -5.087186   -1.086775   16.149900   10.450186   -2.920087   -0.796838   -0.411261   -1.564201    0.580069    0.353107    0.243653   -0.873924   -1.283498    0.572148    0.178216    0.088960   -0.241580    0.044761   -0.542585    0.403566   -1.680136    0.411603   -0.150924   -1.665545    0.502115   -0.479253    0.190216   -0.944883   -0.499335   -0.199464    0.073259   -0.192615    0.447725    0.183092    0.200688   -0.183340    0.283950    0.009261   -0.818132   -0.146970   -1.944268   -0.181459   -0.073521    0.013127    0.041049   -0.208962   -0.233170   -0.200004    0.045465   -0.159699   -0.039582    0.068343    0.003301   -0.172033    0.112357   -0.134210   15.509366   -5.360459    9.562442   -0.139269    0.205148    0.427925   -0.052439    0.054278    0.011225   -0.125282   -0.236803   -0.027618   -0.695730   -1.766862   -0.379714  -46.637114   -0.951576   -2.109290    5.609843    2.879505    0.698558    0.982551   -0.626373    1.196886   -0.550540    0.075996   -1.073969    0.406576    0.761402   -0.347357   -0.407777   -1.132466    0.303754    1.023363   -0.319628    1.197497    5.327696    1.373011    3.448737    0.122838   -0.025733    0.159139    0.200985   -0.344084   -0.142277   -0.365737    1.241319    0.178119
 32Y     0.017324    0.140101   -0.055930    0.213883    0.863953    0.213066    0.029814    0.161111    0.007718    0.010400   -0.017834   -0.015012   -0.020338    0.006039    0.031252   -0.019637   -0.008195   -0.003645   -0.397927    3.009326    1.555067   -5.155622   21.440273    4.265167   10.140472   11.104630   -2.392339   -0.466895   -0.383709   -0.905363   -1.265935   -1.255605   -0.705630   -0.743949   -0.856147    0.578417   -0.427971   -1.194753    1.990158   -0.095054    0.287093    0.041727   -1.209050    0.505522    0.105383    0.438498    0.026149   -0.045665   -0.213234   -1.085306   -0.411393   -0.001140    0.071871   -0.010323    0.073122    0.123177   -0.108775    1.172145   -1.700589    0.011569    0.127787    0.215677    0.488429    0.078273   -0.168938    0.338722   -0.117835   -0.034274   -0.363418   -0.088477    0.003204    0.071691    0.148514   -0.261467    0.120934    0.046580   -0.088561   -0.186780   -5.218946    5.090613   -3.947860    0.103457   -0.167924   -0.028774    0.265887   -0.070108   -0.013559   -0.265214   -0.142308   -0.072570   -0.133545    0.787836   -0.279965   -0.947931  -45.330789    0.956079    3.503079    1.455065    0.399814   -0.123898    0.002152    0.550344   -0.013346   -0.304250   -0.084321    0.249419    0.438582   -1.747721    0.483656    7.733605   -1.075997    0.381592   -0.298830   -0.064172   -0.634395   -1.119994   -0.265585   -0.048149    0.071419    0.188075   -1.097848    0.846232   -0.057255    1.222435    0.105950    0.928441
 32Z     0.102177   -0.121804    0.109734    0.080742    0.145116    0.014922   -0.077269    0.008252    0.162301   -0.010268   -0.007939    0.018589   -0.033754   -0.065925    0.045534    0.005468   -0.012284   -0.015038   -5.584839    1.451424   21.743565   -0.939352    3.940606    4.079813   -2.833256   -2.471084    3.794357   -0.015063    0.100145    0.508063   -0.062243   -0.313478    0.004170    0.241697    0.423194   -0.132369   -0.168754    0.131790    0.563189   -0.072203    1.464033   -1.212376    0.192779   -0.002046   -0.104135   -1.639229    0.315975   -0.134789   -0.269981   -0.171954    0.290739    0.012023   -0.166064   -0.182858   -1.806902   -0.626387   -1.190332    0.338006   -0.530491   -0.076264   -0.445908   -0.110797   -1.040654   -0.196185    0.311401   -0.059179   -0.052135   -0.216431   -0.186632    0.040708    0.093114   -0.239189    0.078537   -0.037743   -0.246928   -0.258660   -0.170211   -0.119574    9.524958   -3.965929    9.976875    0.629094   -0.767222   -1.713858   -0.056864   -0.279778   -0.169983   -0.116985   -0.147608   -0.039101   -0.673018   -1.310526   -0.042910   -2.104749    0.958421  -44.894869   -0.545408   -0.341156   -0.390988    1.763315    0.358400    0.092207    0.920999   -0.251501    7.387143    0.044677   -1.470908    0.105989    0.149148    0.670597   -0.705806    0.049990    0.089662    0.786139    4.007851    0.989055    1.952566    0.086184    0.210024    0.209862   -0.390913    1.003125    0.884891    0.085585    0.894933    0.167184
 33X     0.885949    0.395431   -0.570946   -0.609036   -1.581952   -0.187511    0.057965    0.138079   -0.128477    0.050880   -0.091543   -0.061911    0.000160   -0.032095   -0.004639   -0.081328   -0.003904    0.034475   -0.831455   -0.513136    1.518298   -0.504764   -1.964945   -0.003040   18.794280    6.419215    4.152819    2.522254    0.815077    0.933117   -0.086201   -0.172750   -0.001257    2.794987    2.525079   -1.253859   -0.037471   -0.329455    0.566809   -0.021696   -0.556960    0.318182   12.779869  -10.234572   -3.645483   -0.046606   -0.033943   -0.193417   -0.846770    3.290009    1.391510   -0.689176    1.320991    0.046075    0.282429    0.154989    0.021813    0.049410   -0.158665    0.076513   -0.792537    0.276943   -1.569490   -0.233582   -0.322824    0.313875   -0.085479    0.178222   -0.118855   -1.193468   -0.186792    0.322813   -0.078754    0.043585    0.313257   -0.024041    0.082674   -0.165207   -1.738967   -0.361782   -0.785112   -0.079545    0.000862    0.239547    0.087148    0.203467   -0.005979   -0.260178   -0.079233    0.046536   -0.188056    0.024152   -0.263244    5.609614    3.502778   -0.545310  -41.855199   -2.294687   -0.582638   -0.344557   -0.192542    0.416200   -0.031595    0.531045   -1.296812    0.502914    1.667289   -1.289455    0.105330    1.102670   -0.529100    4.834403   -2.625101    0.638426    1.051094    0.150357    1.707404    0.099980   -1.009251    0.198741    0.033737   -0.054373   -0.153397    0.118057   -0.022409    0.098729
 33Y     0.290355   -0.876763    0.236472    0.282586    2.172188    0.496665   -0.147645   -0.167326    0.170397   -0.054758    0.074062    0.067316    0.009206    0.121502   -0.014866    0.017210    0.089702    0.016215   -0.401622   -0.331679    0.817065   -0.326073   -0.700203    0.160166    6.035462    4.460936    1.071856    0.862983    3.805405    4.167823   -0.041134   -0.114994    0.135176    2.384173   17.213626   -9.833727   -0.391363   -0.564194    1.808171   -0.258812   -1.493911    0.355706   -9.813146   13.852540    3.705135   -0.361826    0.321775   -0.193297    1.541788   -2.671613   -1.279263    0.609817   -1.137212   -0.029796    0.165092    0.143588   -0.079640   -0.091719   -0.153211    0.194125    0.678138   -0.166485    1.189560   -1.725395    0.105895    0.345424    0.075123   -0.161877    0.090690    1.401229    0.515346   -0.423996   -0.058980    0.135528   -0.022287    0.156463   -0.222042   -0.181838   -0.703752   -0.053792   -0.161489    0.007718   -0.216177    0.066410   -0.023398   -0.198455   -0.011706   -0.055467    0.026528    0.006840   -0.065147   -0.179325    0.164839    2.879495    1.455011   -0.341131   -2.291781  -42.503667    3.170406   -0.050985   -0.524958    0.523710    0.057858    1.038312   -0.825999    3.118519    3.205998   -3.050220    0.300507    0.718948   -1.061939   -4.221288    1.657674   -0.666188    0.458129    0.064118   -0.601536   -0.267750    0.968603   -0.034667    0.023895    0.138911   -0.055700   -0.003704    0.151688   -0.090882
 33Z    -0.595722    0.183035    0.045067    0.224733    1.273616   -0.320811   -0.043583   -0.079182   -0.058550   -0.050435    0.063604    0.076245   -0.016479    0.018103   -0.016947    0.024886    0.065237    0.014450   -0.177974    0.066380    0.536876   -0.089179   -0.220536   -0.086730    3.572421    0.881219    3.702240    1.650077    4.009212   19.623775   -0.081977   -0.014841   -0.204272   -1.141263   -9.553062    8.871682    0.214950    0.329646   -0.920186    0.384536    1.372912   -0.195990   -3.499126    3.590380    4.658776   -1.095131    0.790326   -1.020873    0.735227   -1.805024    0.146731    0.303454   -0.589214   -0.042401    1.374405    1.043421   -0.910823    0.150961   -0.102167   -0.153039    0.153384    0.057390    0.666744    1.192066    0.134134   -0.156077    0.015121   -0.099098   -0.186614    0.373607   -0.052510    0.016157    0.110540   -0.092889   -0.104414    0.398998   -0.856054   -1.454875   -0.549675   -0.044689   -0.145020    0.259377    0.107035   -0.102623    0.243864   -0.102638   -0.139973    0.118952    0.039863   -0.044530   -0.149155    0.228128   -0.053011    0.698650    0.399841   -0.390972   -0.582258    3.166154  -41.458384   -0.363323   -0.885978    6.858076   -1.199985   -1.255783    0.025438   -2.111940   -2.555022    1.843378   -0.138977    0.035615    0.763164   -0.767019    0.230189   -0.734389    1.270963   -0.690555    0.054436   -0.659209    0.933849    0.757235   -0.208411    0.072063    0.142683    0.049648   -0.092111    0.098349
 34X     0.050730    0.037576   -0.146942   -0.253293   -0.474221    0.031113    0.096316    0.066373   -0.157499    0.002440   -0.023883   -0.027790    0.036810    0.061682   -0.042956   -0.016653   -0.031876    0.004100   -1.066444   -0.246367   -1.623253   -0.186444   -0.003691   -0.276699    0.136869    0.178687   -0.077969    3.251168    0.285623   -1.164694   -0.109308    0.153130   -0.011656   -0.050389   -0.224435    0.116393   -0.044545   -0.202047   -0.103225   -0.767217   -1.478314    0.212537    0.121150    0.012224    0.241061   17.521023   -8.865071    6.053602    0.480914    0.559071    0.033664   -0.001806    0.458169    0.292653   15.599855    9.558836   -2.357477   -0.284007    0.160062    0.045673   -0.862033    0.611721    1.795699    0.119460   -0.182454    0.070087   -0.056544    0.306929    0.499018   -0.106939   -0.011035    0.271052   -0.181543   -0.076010    0.400609    3.019502   -1.843854   -1.252430   -1.770136    0.240127   -0.703724   -1.310226    0.287372    0.539759   -0.194109    0.280304    0.269297    0.010305    0.199069    0.124760   -0.735042    1.884373   -0.020439    0.982540   -0.123908    1.763329   -0.344587   -0.050979   -0.363394  -46.102690    2.140953   -0.602931    5.639038    2.525772    0.655347   -0.044158    1.095498    0.032067    0.150395   -0.028554    0.085155    0.051378   -0.494541   -1.334643    5.656817   -3.668588   -0.771744    0.378736   -1.481950   -1.210525    0.958975   -0.512202   -0.842790    0.223693   -1.079571   -0.444193
 34Y    -0.014732    0.106565    0.036623   -0.046183    0.627172   -0.308080    0.088231    0.203979   -0.121366    0.006199    0.076371    0.037012    0.057936    0.105201   -0.062870   -0.009177    0.054996   -0.004430   -0.652333   -0.115742   -0.894873    0.130698   -0.162733   -0.116693    0.503207    0.277119    0.219755    0.228587    4.934159   -5.349271    0.044071   -0.120828   -0.168900   -0.120870   -0.198207    0.348486   -0.043439   -0.149056   -0.067221   -0.454774   -0.879036    0.145989   -0.166442    0.246987    0.204613   -8.818597    8.279186   -3.571113    0.006480   -0.573454   -0.038672    0.572932   -1.733079   -0.398481    9.448821    9.997556   -1.527760    0.143443    0.041324    0.011016    0.562194   -0.421549   -1.223721   -0.016885   -0.245582    0.021816    0.283908   -0.698847   -2.049484   -0.002521   -0.268660   -0.090203    0.084663    0.107757   -0.036173   -1.567325   17.933467   10.129336    1.156665    0.014812    0.214577   -1.146916    0.475639    0.552065    1.953108    0.441101   -0.461581    0.080795   -0.111385   -0.209513    0.476806   -0.970598   -0.158331   -0.626371    0.002156    0.358406   -0.192533   -0.525002   -0.886002    2.141643  -45.541975   -0.989125    3.668930    1.477066    0.415160    0.197797    0.841593   -0.111841   -0.025736    0.136960    0.072666   -0.081609    1.016545    0.916633   -3.571095    1.991250    0.632646   -3.353857    3.555357    3.797032   -0.554202   -0.982928   -0.383739   -0.371517    0.754345    1.115614
 34Z    -0.151807   -0.046579    0.112863    0.121729   -1.397005   -0.102451   -0.057871   -0.106418   -0.030692    0.008242   -0.051648    0.004273   -0.036972   -0.089903    0.032216   -0.013925   -0.047744    0.011175    0.091343   -0.065538    0.446612   -0.147122   -0.211472   -0.038475   -1.456541   -0.663282   -1.048708   -1.352523   -5.428375   21.905245   -0.105661    0.017508   -0.218254    0.319381    0.928748   -1.491029    0.012680    0.075801   -0.169483    0.142372    0.348434   -0.084873    1.090144   -1.087518   -0.977637    5.649525   -3.435129    5.225645   -0.300784    1.315133    0.249820    0.571154   -1.550591   -0.132308   -1.963499   -1.273649    3.220187    0.195455   -0.051071   -0.014296   -0.154627   -0.126939    0.761196    0.255931    0.129236   -0.104688    0.122625   -0.364402   -1.007506    0.256307   -0.134681   -0.081635    0.198681    0.129760   -0.169079   -1.023062    9.784108    9.162679   -0.769136    0.020127   -0.140328    0.190887    0.127580    0.001203    1.359847    0.074221   -0.378530    0.178239    0.104740   -0.192223   -0.241959    0.445447   -0.113861    1.196873    0.550334    0.092202    0.416194    0.523752    6.858357   -0.599055   -0.982756  -44.688154   -0.268286   -0.115024   -0.268707   -0.548490   -0.779955    0.643158    0.023456    0.091114    0.070683   -1.147678    1.351918    0.101096    1.177723   -0.569036   -0.773872   -2.280700    3.000094    2.446641   -0.861382   -0.316415    0.092090   -0.097707   -0.122924    0.789447
 35X     0.033194   -0.164917   -0.295667   -0.038426    0.327227   -0.079378   -0.009135    0.198490   -0.017766    0.035879   -0.062076    0.009421    0.347015    0.382099   -0.845012   -0.059187   -0.024207    0.031346    4.348806   -0.523105    5.406473    0.191638   -0.243082   -0.327213    0.604201    0.245888   -0.192568   -0.667175   -0.850536    1.538775   -0.178568    0.039200   -0.070646    0.054320   -0.106520    0.183636    0.002712   -0.094472    0.032397    2.939560    1.309450   -0.545561   -0.106046    0.069320    0.216284   -1.734769    0.192352   -0.195944   -0.017914   -0.108972   -0.024120    0.112712   -0.101535   -0.007330   21.463590    6.818560    3.504754   -0.804514    1.025671    0.385597   -0.213318    0.081724    0.100793    0.266974   -0.057386    0.099129    0.063966   -0.058429   -0.146321   -0.025774    0.033357    0.111386   -0.146885    0.200122    1.649570   -0.303251   -1.692387   -0.721624   -0.333078    0.028619   -0.368992   11.999099   -7.101276   -6.796067    1.230895    0.990430    0.371811    0.011526    0.049840    0.085927   -0.195491    0.161480   -0.093454   -0.550530   -0.013349    0.921085   -0.031620    0.057847   -1.199963    5.638959    3.668761   -0.268188  -44.734866   -1.231331   -0.069009   -0.308878    0.131622   -0.114307    0.486818   -0.276618   -0.034487    0.109725   -0.000911   -0.103158    1.210442   -0.514014    0.056597   -0.921923    0.633320    0.696919    0.097507   -3.378182   -2.979837    0.131809   -0.042074    0.094714
 35Y    -0.750832    0.656786    0.418557    0.147270    0.170644   -0.171654   -0.105432   -0.354589    0.026159    0.014218    0.007745    0.009185    0.079014   -0.440368   -0.016180    0.018760   -0.013129   -0.042896   -0.531811    3.431197   -2.153127   -0.017299    0.261809   -0.107067   -0.117602   -0.096442    0.170297   -0.294131   -0.415028    0.810077    0.066859   -0.121623   -0.248668   -0.731279   -1.966146    0.740944    0.039504   -1.295101   -2.160918    1.251607   23.858661   -7.570883   -0.039749   -0.215322    0.155622   -0.838626    0.128056   -0.091884   -0.292651   -0.243125    0.250724   -0.073506   -0.352970    0.001079    6.961288    5.670475    1.441912    1.030996   -0.862421   -0.615274   -0.072668    0.030236    0.054122    1.702387   -1.834357   -0.139651   -0.135352   -0.153152   -0.289056    0.105328   -0.182572   -0.026138    0.387141    0.011109   -1.504341   -0.204421   -0.394267   -0.132515   -0.024422    0.036708    0.056254   -6.956892    8.788456    5.300535   -0.636719   -0.959026   -0.600091    0.109711   -0.104246   -0.184855   -0.013877    0.067391   -0.070912    0.076003   -0.304264   -0.251587    0.531032    1.038297   -1.255786    2.525916    1.477164   -0.114995   -1.229504  -47.841144    1.688621   -0.578470    7.892915    0.910347   -0.960566    0.547612    1.673508   -0.007779    0.169895   -0.021889    0.329885   -0.334862   -0.092094    0.623888    0.910014    0.437137   -1.376442    3.254570    3.488012   -0.010777    0.074413    0.229369
 35Z     0.050934    0.003285    0.352564   -0.108201   -0.259616   -0.033842    0.116475   -0.212123   -0.056525   -0.130891    0.043114    0.046440   -0.502547   -0.357303    0.605117   -0.019463   -0.035561    0.068504    5.703507   -2.107147   23.744621    0.445068   -1.753556   -1.191420    1.496601    0.965575   -1.077837   -0.074567   -0.104907    0.536103   -0.016864   -0.310246   -0.098535    0.383518    0.762621   -0.196419    0.215376   -0.046271    0.822565   -0.520675   -7.468601    5.762846    0.303198    0.014951   -0.052611   -0.561335    0.039579   -0.093334    0.157954    0.434615   -0.014352   -0.073006   -0.201242   -0.003612    3.171675    1.280103    3.748130    1.020292   -1.195095   -0.312712   -0.099640   -0.009155   -0.190744   -0.414787    0.480512    0.013981   -0.139814   -0.113155   -0.154752    0.032856    0.047873   -0.168441    0.242675   -0.079884   -1.142510   -0.214425   -0.161266   -0.000270   -0.938820    0.124646   -1.577083   -6.830943    5.400887    7.975789   -0.736859   -1.070771   -0.450605   -0.110637   -0.074779   -0.158180   -0.236992   -0.187182   -0.142245   -1.073942   -0.084425    7.387166   -1.296770   -0.825977    0.025412    0.655404    0.415197   -0.268690   -0.071850    1.685235  -46.963736    0.021310   -1.451276   -0.811077   -0.600937    1.917945    0.044775   -0.083964    0.029834    0.074343    1.216203    0.195087    0.739910    0.642623    0.566077    0.073058   -1.187807    3.509073    2.923383    0.170065    0.193329    0.214825
 36X     3.915519   -3.286227   -0.399452    0.352452   -0.302688   -0.451570   -0.171562   -0.534092   -0.183508    0.058062   -0.010312   -0.011884    0.029873   -0.056320   -0.020856   -0.060522    0.038123   -0.045269   -0.031867    0.125065   -0.124542    0.145333    0.208115   -0.322575   -0.846691   -0.783809    0.211594   -0.000305   -0.407291    1.411978   -0.251161   -0.046104   -0.323258   12.646438    7.300191   -7.382700    4.321174    0.223876    5.025602    3.305127   -2.792545   -0.789859    0.896830   -1.060763    0.081507   -0.023139   -0.114539    0.091232   -0.466523    0.286604    0.503860    0.067576    0.067226   -0.015234    0.326645    0.190566    0.093425    0.583470   -0.172062   -0.155780    0.090297    0.044725   -0.092216   26.216208   -7.019312    3.622517   -0.182022   -0.051945    0.053713   -0.123724    1.474068   -0.457777   -0.304544    1.131233    1.205929   -0.026799    0.009949    0.104624   -0.158384   -0.031046   -0.082101   -0.001732    0.185494    0.182630   -0.077016    0.010414    0.130209   -1.268047    0.029197    0.100960   -0.226608   -0.145699   -0.078207    0.406580    0.249422    0.044672    0.502868    3.118742   -2.111963   -0.044152    0.197807   -0.548499   -0.308894   -0.578578    0.021315  -49.167498    2.780751    0.300921   -0.645708    0.062909    0.742523   -0.750692   -0.435219    0.362232    0.113851    0.040247    0.081572    0.117097   -0.011170   -0.100651    0.085627   -0.245009   -0.782043    0.956566    0.310003    0.106927
 36Y    -1.831339    1.201401    0.245304    0.121737   -0.416843   -0.160777   -0.014619    0.190156    0.180028   -0.072474   -0.012867    0.018955   -0.208627    0.064099    0.167115    0.022104   -0.043510    0.096782    0.094942   -1.177801    2.091641    0.001042    0.291577    0.017792   -1.052266   -0.828563    0.457318   -0.342191   -0.437470    1.475140    0.030807    0.032809    0.003882    7.600174    9.187787   -6.165267    0.258252    3.240916    1.587520   -2.382093   20.685655    5.376653    0.404233   -0.927242    0.326117   -0.220671   -0.089570    0.122117   -0.485936   -0.011852    0.544597    0.061147   -0.279034    0.018817   -1.665835   -1.859415    0.173368    0.103030   -0.135857   -0.162892    0.095832   -0.144189    0.290483   -7.257348    5.703119   -1.215041    0.044797    0.008223   -0.034163    0.167937   -0.343907    0.064834    0.225090   -0.432257   -0.723219   -0.150829   -0.220562    0.030347   -0.025221   -0.091546    0.219243    0.796526   -1.796860   -0.765739    0.010064   -0.265728   -0.185928    0.451416   -0.011013   -0.083798    0.017628    0.075976    0.067109    0.761410    0.438594   -1.470920    1.667260    3.206149   -2.555000    1.095498    0.841592   -0.779965    0.131596    7.893098   -1.451152    2.778750  -45.115144    1.431392   -0.011531   -0.230520    0.184722   -0.519311    0.757573   -0.423683    0.006590    0.047169   -0.226025    0.000315    0.163892    0.028851   -0.473542    1.068317    1.116852   -0.234343   -0.226355    0.066588
 36Z     0.462022   -0.316785   -0.272238   -0.452231    0.233944    0.375716    0.046458    0.285429    0.002673   -0.054184    0.067710    0.037735   -0.064190    0.103165   -0.023746    0.007798    0.043568    0.109154    0.188847    0.102050    0.697287    0.359414    1.730689   -1.278886    1.014452    0.995137   -0.153359    0.126367    0.317319   -0.940792   -0.952280   -0.236158   -1.784001   -7.301899   -5.854572    8.691968    4.932273    1.461495   20.913675   -0.665521    5.484528    4.613696   -0.486324    1.026950   -0.117052   -0.124521    0.056070   -0.127110    0.256538   -0.228814   -0.335392   -0.030715    0.136606   -0.008311   -0.283141   -0.381673   -0.025718    1.638365   -0.862915   -1.197910   -0.095614    0.111960   -0.145914    3.667800   -1.172593    4.202935   -0.082012    0.011130   -0.248854   -0.144300    0.132092    0.035096    0.162129   -0.182592    0.291520    0.042995   -0.070232   -0.150535   -0.082286    0.287741   -0.113283    0.362619   -0.656717   -0.186209    0.295445   -0.043641   -0.020569   -0.404351   -0.050891   -0.067372   -0.251647    0.164173   -0.139385   -0.347356   -1.747729    0.105996   -1.289477   -3.050457    1.843365    0.032063   -0.111846    0.643171   -0.114310    0.910419   -0.811095    0.298743    1.434076  -43.225353   -1.091686   -0.290926    7.509067    0.457629   -0.441702    0.085028    0.171368   -0.168762    0.193573   -0.098026   -0.040201    0.104409   -1.256765    0.932869    0.018685    1.149509   -0.119915    0.898336
 37X     0.790765    0.200840    0.614386    0.026834    0.007106   -0.065137   -0.174479   -0.574456    0.148143    0.033326    0.023215   -0.018108   -0.012209   -0.077498    0.048013   -0.009012    0.061809   -0.011581    0.160383    0.032482   -0.047404    3.687886    3.688152   -0.892287   -0.085980   -0.147410    0.028018   -0.035379   -0.030663    0.016621   15.039614    7.213055    9.817719   -0.097084   -0.184890    0.371213    4.773514    0.514516   -5.831955    0.008335    0.565148    0.410162   -0.056546   -0.135506   -0.018043   -0.158481    0.213321   -0.010262   -0.050511   -0.007815    0.073827   -0.262515   -0.091113   -0.177570   -0.185673    0.117871    0.060187   17.451435   -8.601896   -3.281231   -0.032043    0.198311   -0.254143    0.541263   -0.125958    0.070295   -0.576671    0.184418   -1.960576   -0.144018   -0.044941   -0.117584   -0.591200    1.322943   -1.646303   -0.220409   -0.049849   -0.121930    0.484206   -0.184385    0.196346   -0.913153    1.615407    0.618859   -1.962534   -0.204667   -0.406292   -1.515273   -0.497376   -0.530565   -0.843435    1.545041   -0.423996   -0.407766    0.483743    0.149142    0.105325    0.300511   -0.138974    0.150394   -0.025737    0.023455    0.486812   -0.960554   -0.600938   -0.645706   -0.011528   -1.091650  -46.544775   -1.087354   -1.612259    0.112582    0.020764    0.176345   -0.031539   -1.274627    0.249117    1.288922    0.434962    1.108360    5.510166   -3.798923    1.233600    4.904630   -0.626470    3.844977
 37Y     0.057795    0.068346   -0.351977    0.013416    0.063744    0.013108    0.100814    0.421455   -0.103276   -0.053326    0.003882    0.015257   -0.020542    0.027341   -0.044149    0.025602   -0.045787    0.011663    0.461480   -1.230017   -1.990704    3.785537   21.528201   -5.290339   -0.935952   -1.660240    0.005409   -0.195617   -0.160462   -0.120266    6.971193    7.137613    5.653625   -0.126980   -0.162613    0.051183    0.518825    3.219001   -2.054388    0.084681    0.310196    0.007255   -0.255744   -0.047637    0.061657    0.257036   -0.085443    0.031914    0.012560   -0.172456   -0.027037    0.006664    0.118195   -0.032320   -0.063613   -0.155170   -0.294464   -8.604215    7.876713    1.990147    0.106776    0.014092    0.271628   -0.040856    0.124342    0.218914   -0.083884    0.300171   -0.769405   -0.066575   -0.116479    0.144129    0.320721   -0.788970    0.787819    0.111561   -0.017486   -0.111278    1.399424   -1.162851    0.694697    0.631472   -0.826948   -0.538046    1.255558    0.133721    0.117149   -0.586218   -0.095581   -0.056659   -0.062691    0.992027    0.214713   -1.132380    7.733585    0.670517    1.102653    0.718932    0.035614   -0.028552    0.136963    0.091109   -0.276635    0.547617    1.917966    0.062910   -0.230498   -0.291077   -1.091879  -45.046310   -0.501861    0.046284    0.044073   -0.163707   -1.218380   -0.206735   -0.770562   -0.503634   -0.363256    0.247129   -3.388019    2.216416   -0.623090    1.402730   -1.161687    0.882000
 37Z     1.367909   -0.460123    0.004248   -0.126272    0.013610    0.143442   -0.038699   -0.006637   -0.003683    0.023074   -0.025790    0.006388    0.040531    0.026606   -0.007918   -0.016013    0.041387    0.011912   -0.205464   -0.141112    0.695462   -0.840138   -4.981058    4.588786    0.365272    0.615754   -0.065760    0.064004    0.095653   -0.202315    9.704411    5.726459   10.743448    0.626248    0.849210   -1.644335   -6.106401   -2.046222   23.573030    0.028852   -1.591089   -1.203302   -0.006363    0.332591   -0.131448   -0.147062    0.128665   -0.013616    0.179531    0.029830   -0.176431   -0.011628    0.171356   -0.204050   -0.174433   -0.291152   -0.007248   -3.231502    1.884164    3.652023   -0.063480    0.183502   -0.188858   -1.786380    0.571189   -1.296241   -0.414101    0.130395   -1.201785   -0.189236    0.199698   -0.113933   -0.109689   -0.119934    0.536304    0.045200   -0.103408   -0.236261   -0.182024    0.380064   -0.038045    0.246237   -0.455439   -0.150994    0.198178   -0.070759   -0.102253   -1.500466   -0.390260   -0.235328   -0.809398    1.248245   -0.050114    0.303760   -1.076103   -0.705816   -0.529088   -1.061919    0.763154    0.085162    0.072669    0.070684   -0.034498    1.673534    0.044798    0.742470    0.184764    7.508887   -1.608308   -0.504572  -47.806678    0.073672   -0.228514    0.197644    0.298513   -0.914809    0.194452    0.166791   -0.039307    0.932133   -0.518333    0.461493   -0.260182    4.089162   -0.512631    2.379801
 38X     0.540155    2.781587   -2.141667    0.199524   -0.346090   -0.132367   -0.147541   -0.227939   -0.118898   -0.013126    0.027121    0.023305   -0.003911   -0.013019   -0.014438   -0.053801   -0.010350   -0.089615   -0.194204   -0.070696    0.078724   -0.208024   -0.149615   -0.029751   -1.806981    0.009355   -0.038258   -0.674790    1.008834    1.829858   -0.168043   -0.049710   -0.071696   -0.327143    1.963552   -0.657742    0.074787    0.057383   -0.123692    0.046690    0.122825   -0.018049   19.086712   -5.614239    4.185589    0.387351   -0.168944   -0.130224    0.041370    0.069616   -0.020629    2.982519   -0.275967   -0.189598   -0.131018   -0.039446    0.198414   -0.030704   -0.106367    0.070249    3.225409    0.160883    2.857624    0.799124   -0.917364    0.215966    0.037809    0.030714    0.039444   17.987893    9.831664   -9.333022    0.050686   -0.171517    1.396856    0.108152    0.063529    0.192610   -0.167137    0.038626   -0.111451   -0.026232   -0.011677    0.094156    0.139477    0.110099    0.062691   -0.619386   -0.593721    0.261496   -0.001578    0.063022   -0.190962    1.023353    0.381589    0.049991    4.834413   -4.221253   -0.766892    0.051376   -0.081616   -1.147684    0.109725   -0.007780   -0.083961   -0.750683   -0.519298    0.457623    0.112583    0.046287    0.073672  -46.350184   -3.261247    3.422183   -0.163577    0.034972    0.372138   -0.279288   -0.317139   -0.167326   -0.060917    0.133398   -0.399414    0.339160    0.239936    0.094747
 38Y     1.525559    2.486307   -2.425717   -0.117833    0.372457    0.325746   -0.136492   -0.313474   -0.064117    0.048111   -0.069123   -0.014731   -0.006620   -0.030642   -0.023566   -0.004412   -0.051527    0.060799    0.072730    0.020028   -0.060512   -0.026331    0.098410    0.050388    0.829987    0.012607    0.001733    0.457878   -0.453195   -0.991096    0.009903   -0.103363    0.259007    0.258089   -0.526947    0.171867    0.081846   -0.121880    0.290934    0.076602   -0.257270    0.014710   -5.670043    5.164010   -1.646588    0.075747   -0.141331   -0.119820   -0.042231   -0.040936   -0.103384   -0.309553   21.526882    5.967469    0.030820   -0.236009   -0.193593   -0.255530   -0.074143    0.087444    0.136339    3.072854    1.282057    0.317848   -0.873338    0.436508    0.408608   -1.026807    2.150659   10.011854   10.495715   -6.327941   -0.199942   -0.064172    1.186237    0.839106   -1.881097   -0.823944    0.067711    0.047289   -0.005281   -0.136587   -0.205824   -0.038287   -1.446513   -1.823338    0.315808   -0.783119   -0.571110    0.550077   -0.025295    0.323855   -0.018641   -0.319624   -0.298832    0.089661   -2.625375    1.657845    0.230155   -0.494529    1.016527    1.351929   -0.000910    0.169897    0.029833   -0.435263    0.757564   -0.441708    0.020763    0.044072   -0.228518   -3.262543  -46.599899    1.986502   -0.015956   -0.134627    0.161283   -0.714354    7.447180   -1.449006    1.112701    0.780587   -0.446637    0.646853    0.404799   -1.577715
 38Z    -1.005339   -2.241961    1.484892    0.031377    0.128332    0.041930   -0.229957    0.002458   -0.078021    0.136202    0.098908    0.405143   -0.039723   -0.080113    0.147592   -0.003800    0.001197    0.213177   -0.103524   -0.009398   -0.216203   -0.272495    0.165420   -0.133054   -0.692291   -0.007150   -0.085774    0.303269   -0.020902    0.628026   -0.108291    0.273693   -0.111894   -0.223355    0.325208   -0.062428   -0.069193    0.080905   -0.128854    0.003859    0.106675   -0.038354    3.806183   -1.548788    4.139370    1.419453   -0.853055   -1.307270   -0.000881   -0.052354    0.002111   -0.155989    5.732758    4.958203    0.304726   -0.032003   -0.022503   -0.103433    0.047947   -0.076999    2.974427    1.332593   23.994358   -0.355822    0.833141   -0.186605    0.209248    0.299692    0.742353   -9.271211   -6.244839    9.335866    0.103690    0.258903   -0.757052    0.381354   -0.671214   -0.185784   -1.194246   -0.291853   -1.692279    0.059389   -0.018183   -0.174410   -0.252039   -0.466214    0.084892    0.681973    0.691836   -0.168547    0.089658    1.668637   -1.326387    1.197485   -0.064182    0.786131    0.638389   -0.666214   -0.734428   -1.334634    0.916620    0.101088   -0.103165   -0.021894    0.074344    0.362253   -0.423680    0.085032    0.176341   -0.163705    0.197645    3.420380    1.989419  -46.866365   -0.348733   -0.137672    7.523507   -0.291679    0.780352   -1.009929    0.046450   -0.025694    0.334889   -0.186307   -1.693627    0.082594
 39X    -0.014864    0.165998   -0.046637    0.131784   -0.075068    0.129741    0.020153   -0.018361    0.002265    0.015770    0.003389   -0.003610    0.013150    0.004053   -0.002814   -0.003478    0.003288    0.007520   -0.714216    0.061089   -2.179284   -0.901332    1.588467   -0.498859   -1.684586   -0.560258   -0.616426   -0.902256    0.743355   -1.855848    0.389730   -0.118999    0.119161   -0.181341   -0.059261   -0.130069    0.013006    0.193525   -0.252051   -0.207231   -0.061064   -0.184598    0.189914   -0.110378    0.074988   16.684694   -8.703485   -5.078717   -0.058121   -0.122781   -0.051599   -0.023751    0.290599    0.168967   -1.989106   -0.284068   -0.334952   -0.178035    0.226975   -0.024740    3.173799    0.038738   -2.470727   -0.057385   -0.117643   -0.025900    0.171320    0.133068    0.089974    0.045851   -0.068818    0.036282   -0.032180   -0.038354    0.000460   -1.023203    1.512392    0.532512   16.127307    6.831893    7.254393   -0.193500   -0.034696   -0.149275   -0.192339    0.094602    0.101248    0.008640    0.019209    0.037949    3.419122    2.071539   -0.527358    5.327641   -0.634327    4.007660    1.051099    0.458122    1.270961    5.656779   -3.570965    1.177622    1.210450    0.329888    1.216217    0.113852    0.006590    0.171372   -0.031536   -1.218389    0.298508   -0.163565   -0.015955   -0.348708  -45.506280    1.848332   -1.370566    0.473275   -0.804091   -0.698865    0.157765   -0.021211    0.018428   -0.336797    0.013061    0.135375
 39Y     0.908740    0.578423   -0.026399   -0.054158    0.171285   -0.037332    0.000018    0.063264    0.000858    0.007109    0.023083   -0.005431    0.000132    0.011297    0.005488    0.007295    0.027336   -0.004435   -0.095360    0.218129   -0.745305   -0.112390    0.999609    0.068620   -0.595505   -0.116833   -0.034081    0.514323   -0.436972    1.010245    1.447575   -1.096034    0.620132   -0.070824   -0.115325    0.138485    0.098185    0.041902    0.295364    0.049572    0.101233   -0.024849   -0.102334    0.078911    0.115956   -8.748456    8.514174    3.295591    0.017102   -0.105111   -0.049262    0.061894    0.287838    0.020640    1.309135    0.261929    0.035706    0.245704   -0.083457    0.049154    0.061189    2.982793   -1.365823   -0.239059   -0.042627    0.052908    0.501145   -1.017749   -2.084787   -0.055997   -0.117120    0.025195   -0.152992   -0.180376   -0.094741    0.726093   -0.861628   -0.552818    6.406142    6.549399    3.633252    0.105800   -0.018326   -0.106426   -0.050365   -0.169047   -0.301179   -0.976955   -1.683668   -0.080212    2.220542   22.450637   -5.838684    1.373131   -1.119983    0.989085    0.150346    0.064119   -0.690562   -3.668753    1.991297   -0.569015   -0.514013   -0.334861    0.195085    0.040245    0.047169   -0.168765   -1.274628   -0.206734   -0.914792    0.034965   -0.134602   -0.137769    1.846688  -45.825767   -0.030029   -0.195581    0.589962    2.024458   -0.012279    0.151332    0.111015   -1.213421    7.461098    1.175460
 39Z    -0.390224   -0.787191    0.559748    0.048829    0.051252    0.039469   -0.022605    0.010454    0.153552    0.002823    0.004069   -0.006838   -0.013597    0.001407    0.038120    0.022489   -0.007390   -0.039792   -0.369327    0.013936   -0.931659   -0.643775    0.967920   -0.143924   -1.218958   -0.292584   -0.189750   -0.233803   -0.076135    0.661900   -0.204069    0.379693   -0.029179   -0.217084    0.182432   -0.061676   -0.040479    0.146567   -0.151243    0.019938    0.163058   -0.171633   -1.569735    0.651577   -1.176707   -4.874148    3.029251    4.801488   -0.045504   -0.104069   -0.029759   -0.005781   -1.481446   -1.182740    0.453848    0.005487   -0.050742   -0.139262    0.124157   -0.018569   -2.493242   -1.494786   25.210358   -0.000798    0.298764   -0.117138   -0.169578   -0.303049    0.663341    0.821514    0.827277   -1.646950    0.049438    0.045041   -0.245184    0.381018   -0.662037   -0.188313    7.177509    3.787863    7.106686    0.058320   -0.075261   -0.225718   -0.126097   -0.265897   -0.007041    0.332639    0.621810    0.011696   -0.531754   -5.446870    4.807577    3.448960   -0.265590    1.952625    1.707398   -0.601540    0.054422   -0.771802    0.632673   -0.773858    0.056603   -0.092096    0.739929    0.081574   -0.226022    0.193574    0.249132   -0.770587    0.194455    0.372106    0.161282    7.523326   -1.368126   -0.032718  -46.625485   -0.174843    1.657020    0.140964    0.083161    0.086966    0.088241    0.257296   -0.864688   -0.927570
 40X     0.042444    0.115025   -0.644442   -0.156982    0.075479   -0.070355    0.161758    0.697212   -0.195395   -0.039074   -0.020197    0.026404    0.040664    0.075729   -0.022685    0.003071   -0.025841   -0.024177    0.109644   -0.048607   -0.150264   -0.221218    0.190641   -0.077360   -0.000369    0.062581    0.107716   -0.113555    0.403695    1.431312   -0.447351    0.089664   -0.586460   -0.041113    0.025754    0.107636   -0.243704    0.078811    0.092257    0.089657   -0.141408   -0.033978   -0.030648    0.161646    0.121111   -0.798114    0.955660    0.245008    0.017747    0.043227   -0.031711    3.196208   -2.506559    1.052573    1.138304    0.990079    0.115306   -1.855973    0.262067   -0.094275    0.049759    0.101664    0.336839   -0.105637    0.076183    0.199357    6.078343    0.172516    7.583814    0.254617    0.189784    0.097206   -0.893518   -1.356517    1.313685   11.627911   -7.111264   -8.086032   -0.173378    0.030869   -0.048769   -0.421738   -1.569238   -0.823142   18.238758    7.301165   -0.061413    0.809609    0.414689   -0.042308    0.259207   -0.348960   -0.503839    0.122838   -0.048150    0.086183    0.099985   -0.267758   -0.659216    0.378673   -3.353962   -2.280657   -0.921919    0.623868    0.642611    0.117096    0.000314   -0.098022    1.288917   -0.503635    0.166784   -0.279291   -0.714348   -0.291679    0.473285   -0.195570   -0.174843  -42.451194    2.000220    0.117939    5.668835    3.434609   -0.337212   -1.072553   -0.361135    1.494495
 40Y     0.489350    0.880313   -0.870002    0.021044   -0.228468   -0.135056    0.168652    0.368742   -0.247631   -0.020221    0.077942   -0.059290    0.028648    0.058027   -0.043476    0.029841    0.024973   -0.051625   -0.135175   -0.141445   -0.321005   -0.002864    0.076733   -0.061782    0.170787   -0.123643   -0.169888    0.307520   -0.447492   -1.466865   -0.134522    0.095740   -0.167390    0.136153   -0.205706   -0.062641   -0.089068    0.031996    0.051505   -0.076374   -0.313609   -0.015319    1.461610   -1.727679   -0.104729    1.017283   -0.923945   -0.498673    0.004130    0.119405   -0.001848   -2.513195   22.678974   -7.831989   -0.599693   -1.081852   -0.525859   -1.124257    0.197805   -0.081078    0.074731   -1.082006   -2.114855   -0.037542   -0.201701    0.162204    0.128278    3.244920    0.405014   -0.875836   -1.865578    0.635082   -0.511393   -0.792228    0.891885   -7.366999    8.881786    6.857123    0.032166   -0.118639   -0.247902   -0.323940   -0.585606   -0.187268    7.385085    6.537490    0.113499    0.059303    0.108360    0.243140    0.013246    0.120783   -0.119493   -0.025735    0.071419    0.210026   -1.009252    0.968598    0.933857   -1.481885    3.555446    2.999982    0.633355    0.910019    0.566084   -0.011169    0.163890   -0.040198    0.434956   -0.363257   -0.039307   -0.317041    7.447031    0.780360   -0.804101    0.589959    1.657002    2.005486  -48.316092   -0.875610    3.035084    1.738228   -0.247874   -0.176444   -0.429636    0.081891
 40Z    -1.084273   -0.642051    0.126978    0.085972    0.022997    0.637374   -0.070761   -0.369891   -0.022546    0.028697   -0.134501    0.098840   -0.023052   -0.084651    0.050281   -0.081382   -0.040715    0.080395   -0.135851   -0.097154   -0.160408   -0.244561   -0.197936   -0.145687   -0.151399   -0.055653   -0.174711    0.138635   -0.337645   -1.114377   -0.954130    0.117357   -1.691463    0.019962    0.086194   -0.186586   -0.076602   -0.008047   -0.250108   -0.047433   -0.150944   -0.013387   -0.381577    0.488168   -0.050849    1.131401   -1.323886   -0.151348   -0.002483    0.113481   -0.070509    1.016735   -7.698246    6.300994   -0.815415   -1.146212   -0.256535   -0.174108    0.040653   -0.071315    0.258053   -0.167457    0.818373    0.320258    0.026677   -0.075025    8.077298    0.532626   22.886096    0.428100    0.781596   -0.144138    0.100118    0.173099    0.231642   -8.324005    6.674884   10.712691   -0.028025   -0.313332   -0.090458   -0.042917    0.182677    0.126063   -0.044662    0.053470    3.082169    1.552783    0.939206   -1.234903    0.462628   -1.585318   -1.227545    0.159137    0.188064    0.209860    0.198741   -0.034656    0.757247   -1.210521    3.797153    2.446597    0.696932    0.437127    0.073056   -0.100652    0.028853    0.104408    1.108347    0.247132    0.932111   -0.167319   -1.449233   -1.009915   -0.698862    2.024462    0.140972    0.112606   -0.881150  -49.041566    0.039862   -0.059721   -0.071007   -1.076274   -0.177476    7.438240
 41X    -0.542153   -0.094614    0.010714   -0.044623   -0.111771   -0.113743    0.332599    0.344732   -0.130236    0.015153    0.135353    0.021560   -0.082098    0.283486    0.024399   -0.091527    0.013681    0.005932   -0.022970    0.263338    0.359985   -0.664152    1.924215   -0.092875    0.013759    0.168650    0.086291   -0.147619    0.010745    0.355055   -1.757578    0.241372   -0.846284   -0.093558    0.000843    0.223975   -0.954808    0.495341    1.505932    0.028845    0.322004    0.286810    0.097772   -0.173418    0.085230   -0.298859    0.170593    0.034644    0.000825   -0.124197    0.093054   -0.662169   -1.767901    0.348279   -0.183406    0.350749    0.420178   20.401118  -12.841456    4.070597   -0.024622   -0.197439   -0.109938    0.084165    0.127035    0.388800   -1.128445   -0.415021   -1.493457   -0.048773   -0.254605    0.174967    3.927295    0.201940   -0.784629   -1.372121    0.304938    0.745818   -0.095278    0.159857   -0.019942    2.906635   -0.928685   -0.871298   21.330787   12.432574    0.807384   -0.022258    0.010851   -0.510971   -0.192503   -0.012909   -0.254100    0.200988   -1.097856   -0.390932    0.033737    0.023895   -0.208415    0.958966   -0.554204   -0.861374    0.097552   -1.376519   -1.187851    0.085648   -0.473559   -1.256784    5.510249   -3.387898   -0.518280   -0.060920    1.112708    0.046457    0.157767   -0.012281    0.083154    5.668922    3.035059    0.039775  -54.526515    1.698167   -2.420063    1.164170   -0.007791    1.852181
 41Y    -0.122325   -0.742928   -0.287157   -0.096693   -0.384229   -0.132672    0.357961    1.134737   -0.235395    0.124111    0.064196    0.042245    0.277898    0.860914   -0.411948   -0.062499    0.098428   -0.029263    0.412016   -0.596651   -2.018374    0.484648   -1.135715   -0.106392    0.065011   -0.110466   -0.188036    0.128178    0.131673   -0.044386    1.293245   -0.019386    0.411773    0.016169   -0.201594   -0.070018    0.699573   -0.418067   -1.216408    0.519813   -1.759636   -0.445465    0.011099   -0.238655    0.009937    0.112989    0.066203    0.019931    0.030537    0.066260   -0.029233   -0.393986   -0.886331    0.121580    1.881284    0.342680   -0.229416  -12.816144   11.734143   -2.872193   -0.018760   -0.148669   -0.083690    0.019318    0.202433   -0.073979   -0.602955   -0.286185   -0.672789   -0.151295   -0.268251    0.490970    0.362733    5.277161   -3.159802   -0.992455    0.414157    0.678231    0.047551   -0.139619   -0.129342   -0.958125   18.221444   13.184253   12.505566   10.850567    0.721326    0.377002    0.368070   -0.018273    0.116830   -0.169125   -0.113382   -0.344084    0.846250    1.003143   -0.054373    0.138909    0.072064   -0.512218   -0.982927   -0.316404   -3.378120    3.254402    3.508903   -0.245006    1.068326    0.932861   -3.799108    2.216385    0.461454    0.133394    0.780601   -0.025681   -0.021210    0.151329    0.086960    3.434835    1.738244   -0.059773    1.699153  -51.637187   -9.095488   -0.541554    0.098108    0.319328
 41Z     0.008120   -0.020855    1.905064    0.118623    0.601596    0.075862   -0.968824   -3.556476   -0.622360    0.122022    0.268201    0.083259    0.324799    0.716579   -0.459894    0.034235    0.321943    0.079680    0.282200   -0.403244   -1.392217   -0.148447    0.234701   -0.196600    0.162058    0.091541   -0.207647    0.184812    0.070787   -0.159343   -0.504693    0.051484   -0.144784    0.153479   -0.123167   -0.056719   -0.258799   -0.167505    0.506302    0.540101   -1.754790   -0.146439    0.213133    0.067543   -0.101165    0.173741   -0.037483   -0.008171    0.081901    0.224700   -0.097569    0.072845    0.103212    0.004865    1.712561   -0.008898   -0.265254    3.487647   -2.473387    3.382227    0.031691    0.045757   -0.122141    0.727867   -0.734718   -0.441931    0.102097    0.023620    0.221164    0.234625    0.425148   -0.753483   -0.359465   -0.825799   12.222645   -0.028980    0.195836    0.107820   -0.098113    0.003852   -0.220679   -0.779335   12.176525   13.210736    1.335617    0.994588    2.386424   -0.844293   -0.550314   -0.448385   -0.115985   -0.185026   -0.060919   -0.142279   -0.057253    0.884903   -0.153398   -0.055699    0.142686   -0.842768   -0.383743    0.092079   -2.979708    3.487794    2.923097   -0.782099    1.116858    0.018700    1.233460   -0.622977   -0.260186   -0.399427   -0.446647    0.334904    0.018429    0.111021    0.088241   -0.337071   -0.247802   -0.071012   -2.416400   -9.090917  -32.505312    0.804020    0.413413    0.071549
 42X     4.298848    2.260378    0.387923    0.013681    0.000343   -0.002742    0.139536    0.300008    0.159877   -0.036234   -0.044024   -0.022038   -0.006627    0.006474    0.005295    0.006067   -0.067603   -0.017995    0.042351   -0.208506   -0.204510   -0.697978   -1.771235   -0.388698   -0.099904   -0.214060   -0.008971   -0.037478    0.049714   -0.021917   16.081907   -5.652758    8.992374   -0.139421    0.020137   -0.153183   -0.556018   -0.172483   -2.122185   -0.160989    0.021855   -0.207528   -0.152569   -0.037785   -0.012405   -0.169299    0.272921    0.030208   -0.022125   -0.000136    0.015671    0.206917   -0.544687    0.495334   -0.062539    0.046118   -0.020635   -1.624367    0.514609   -0.495136    0.060834    0.078138   -0.294411   -1.507510    0.299307   -0.298240    5.251335    0.284930   -5.890432   -0.688256   -0.897924    0.324565   -0.687137   -0.523133   -1.016074   -0.087713    0.279537    0.503998    0.604537    0.368460    0.193535   -0.191871    0.128284   -0.076849    0.532809    0.275488   -0.065505   20.265976   13.603416   -2.454198    4.379138   -4.089882   -1.340300   -0.365732    1.222453    0.085587    0.118058   -0.003704    0.049645    0.223693   -0.371517   -0.097705    0.131808   -0.010777    0.170067    0.956585   -0.234340    1.149525    4.904636    1.402583    4.088970    0.339163    0.646852   -0.186306   -0.336821   -1.213548    0.257287   -1.072530   -0.176439   -1.076244    1.164180   -0.541545    0.803987  -51.018943   -5.305918   -1.239641
 42Y     2.877111    1.097598    0.125270    0.000071    0.021783   -0.003638    0.083024    0.278222    0.071290   -0.033529   -0.018598   -0.026559    0.002380    0.027346   -0.011013    0.000356   -0.032827   -0.006318   -0.104610   -0.002383   -0.309571   -0.067490    0.795171   -0.173503   -0.255745   -0.128871   -0.060749    0.190243   -0.203035    0.154743   -5.168004    5.287299   -3.695780   -0.047907   -0.009813    0.055948    0.065070    0.215760    0.573797   -0.026518    0.059698   -0.005996    0.104499   -0.176953    0.313715    1.132325   -1.602434   -0.031728    0.001316   -0.009903   -0.005211   -0.084252    0.188863    0.119483    0.270946   -0.069895   -0.060853    0.465381   -0.006549    0.035765   -0.131001   -1.122072    2.031850   -1.023156    0.401104    0.017926    0.400925    3.156722   -0.507049   -0.675187   -0.692338    0.535483   -0.422313   -0.496901   -0.558286    0.086773   -0.063067    0.173192   -1.303455   -1.243322   -0.611797    0.031717   -0.103325   -0.121745    0.218696    0.156051   -0.182768   13.473020   14.245686   -1.970760   -4.422909   19.146965    5.479700    1.241335    0.105971    0.894925   -0.022410    0.151690   -0.092104   -1.079564    0.754333   -0.122922   -0.042075    0.074413    0.193330    0.309998   -0.226351   -0.119907   -0.626542   -1.161695   -0.512658    0.239939    0.404798   -1.693634    0.013063    7.461118   -0.864615   -0.361119   -0.429626   -0.177325   -0.007784    0.098109    0.413387   -5.302616  -46.328741    0.736684
 42Z    -0.350576   -0.301185   -0.198743    0.011336   -0.002671    0.110569    0.033654   -0.001612    0.050377    0.002909    0.009735   -0.003740    0.001587    0.013789   -0.008754    0.005223   -0.009473    0.003749   -0.026231   -0.180477   -0.167343   -0.680743   -1.259682   -0.118458   -0.116372   -0.146793   -0.019288    0.066024   -0.088191   -0.218037    8.852949   -3.734153    9.003117    0.060118    0.088325   -0.222898   -0.364390   -0.084460   -1.102854    0.008160   -0.183777   -0.218226   -0.186298    0.306155   -0.048712    0.465547   -0.707960   -0.078543   -0.009255   -0.007635   -0.084465   -0.402951    1.546301   -1.266494   -0.046816   -0.339954   -0.183479   -1.521256    0.324236   -0.234656   -0.182528    0.143837    0.797119   -0.017202    0.040128   -0.116576   -5.969326   -0.406935   20.128181    0.178817    0.386002   -0.104916   -0.116826    0.033060    0.271979    0.486258   -0.939294   -1.730401   -0.217606   -0.483970   -0.022534   -0.274041   -0.155906   -0.096332   -2.074146   -0.919166   -1.019855   -2.537606   -1.967764    3.880326   -1.300680    5.158167    4.959825    0.178125    0.928460    0.167182    0.098735   -0.090886    0.098348   -0.444179    1.115596    0.789434    0.094714    0.229365    0.214823    0.106927    0.066591    0.898355    3.845141    0.881962    2.379775    0.094741   -1.577733    0.082626    0.135371    1.175566   -0.927564    1.494394    0.081895    7.438337    1.852178    0.319331    0.071556   -1.233877    0.741177  -43.152813
 
 
 Eigenvectors and eigenvalues of the dynamical matrix
 ----------------------------------------------------
 
 
   1 f  =   65.048038 THz   408.708876 2PiTHz 2169.768989 cm-1   269.016948 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505     0.000425    0.000254    0.000222  
     -3.229173  2.434061  9.317782     0.014374   -0.003087   -0.001403  
      1.304352 -2.442628  4.678613    -0.517366    0.135571    0.064888  
      0.371867 -2.353792  5.205579     0.564304   -0.055262   -0.317705  
      1.298274 -2.431126  3.602304     0.008134   -0.002695   -0.058695  
      2.157684 -2.849093  5.190202     0.423563   -0.202416    0.251285  
     -5.129782 -1.653363  9.764177     0.000070    0.000030   -0.000031  
     -4.283291 -3.291702  7.867314     0.000115    0.000086   -0.000084  
     -3.419987 -0.781169  7.914442     0.000223    0.000012   -0.000038  
     -1.796066  0.154280  9.826000    -0.000135   -0.000143    0.000224  
     -1.749158  1.385612  2.466776    -0.000015   -0.000125    0.000030  
     -1.709667  1.129522  7.372826    -0.000023   -0.000528   -0.000238  
     -1.039995  1.901622  4.936797     0.000132   -0.000147    0.000105  
     -0.851118  3.569713  6.973285     0.000524    0.000021   -0.000867  
     -0.835055 -1.356524  7.852852    -0.000766    0.000317   -0.000121  
     -0.610196 -1.070060 11.907301    -0.000197    0.000035    0.000113  
     -3.580179  1.172877  9.176910    -0.002921    0.000143    0.000348  
      0.696246 -3.474968  7.743046     0.000143   -0.001019    0.000626  
      0.750165  5.649720  6.698012     0.000227    0.000135   -0.000190  
      0.783209  1.234735  3.101821     0.000055   -0.000208    0.000246  
      0.872864 -1.816218  9.847395    -0.000046    0.000029   -0.000246  
      0.879211  1.556855  6.755919     0.000105   -0.000268   -0.000370  
      1.468826 -4.918149  9.840393    -0.000029   -0.000106   -0.000027  
      1.815777 -1.113274  7.497320     0.000700    0.000216    0.000368  
      1.864166 -0.431208  4.903998     0.005302   -0.002378   -0.001368  
      1.884584 -5.806647  7.371634    -0.000209   -0.000049   -0.000013  
      2.018662 -1.262768 12.173895    -0.000004    0.000016   -0.000052  
      2.133962 -0.926645  2.363731    -0.000346    0.001040   -0.000587  
      3.391901  1.196360  3.442565     0.000130    0.000457   -0.000416  
      3.696679  0.915100  6.665664     0.000039    0.000108    0.000114  
      4.523905  3.418492  6.999210     0.000043   -0.000097    0.000074  
     -4.686787 -1.746852  8.198351     0.000011   -0.000058   -0.000109  
     -1.931722 -0.218992  8.242230    -0.000090    0.000221    0.000314  
     -1.924725 -0.274092 11.388279     0.000095    0.000255   -0.000164  
     -0.744548  5.083034  6.421264    -0.000513   -0.000167    0.001118  
     -0.638839  2.012520  6.518935     0.000003   -0.000025    0.000148  
     -0.599325  2.044698  3.386725    -0.000094    0.000072   -0.000067  
      0.655481 -1.919733  8.242793     0.000288   -0.000475   -0.000241  
      0.706618 -1.909577 11.450120    -0.000015   -0.000034   -0.000092  
      0.885397 -4.968791  8.332744     0.000182    0.000268    0.000136  
      2.059819  0.321838  3.370297     0.000715   -0.000049   -0.000072  
      4.926769  1.907993  6.495687     0.000059    0.000032    0.000000  
 
   2 f  =   63.938824 THz   401.739478 2PiTHz 2132.769591 cm-1   264.429609 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505     0.000640    0.000798    0.001125  
     -3.229173  2.434061  9.317782    -0.001824   -0.002462   -0.014960  
      1.304352 -2.442628  4.678613     0.048920   -0.078894    0.530671  
      0.371867 -2.353792  5.205579     0.249494   -0.016907   -0.155176  
      1.298274 -2.431126  3.602304    -0.003892    0.012158   -0.662369  
      2.157684 -2.849093  5.190202    -0.336212    0.164642   -0.209141  
     -5.129782 -1.653363  9.764177     0.000394   -0.000126   -0.000990  
     -4.283291 -3.291702  7.867314     0.000190   -0.000446    0.000177  
     -3.419987 -0.781169  7.914442     0.000085    0.000024   -0.000029  
     -1.796066  0.154280  9.826000    -0.000191    0.000529   -0.000034  
     -1.749158  1.385612  2.466776     0.000488   -0.000014    0.000257  
     -1.709667  1.129522  7.372826     0.000068   -0.001293   -0.000356  
     -1.039995  1.901622  4.936797     0.000105   -0.000217   -0.000096  
     -0.851118  3.569713  6.973285     0.001550   -0.001673   -0.000067  
     -0.835055 -1.356524  7.852852    -0.000005    0.000082   -0.000308  
     -0.610196 -1.070060 11.907301     0.000129   -0.000035    0.000040  
     -3.580179  1.172877  9.176910     0.000345    0.000069    0.003118  
      0.696246 -3.474968  7.743046     0.000307   -0.000402   -0.000161  
      0.750165  5.649720  6.698012     0.001191    0.000194   -0.000545  
      0.783209  1.234735  3.101821    -0.000479    0.001353   -0.000296  
      0.872864 -1.816218  9.847395     0.000089   -0.000175   -0.000327  
      0.879211  1.556855  6.755919    -0.000330   -0.000222   -0.000543  
      1.468826 -4.918149  9.840393     0.000026    0.000009   -0.000090  
      1.815777 -1.113274  7.497320    -0.000581   -0.000341   -0.000538  
      1.864166 -0.431208  4.903998    -0.001345   -0.001178   -0.006816  
      1.884584 -5.806647  7.371634    -0.000430    0.000570   -0.000264  
      2.018662 -1.262768 12.173895     0.000007    0.000065   -0.000060  
      2.133962 -0.926645  2.363731     0.001832    0.004379    0.000434  
      3.391901  1.196360  3.442565     0.000140    0.000847   -0.000178  
      3.696679  0.915100  6.665664    -0.000235   -0.000370   -0.000471  
      4.523905  3.418492  6.999210     0.000039    0.000105    0.000155  
     -4.686787 -1.746852  8.198351    -0.000055    0.000166    0.000036  
     -1.931722 -0.218992  8.242230    -0.000087   -0.000172    0.000157  
     -1.924725 -0.274092 11.388279     0.000037   -0.000165    0.000205  
     -0.744548  5.083034  6.421264    -0.004127   -0.000241    0.003331  
     -0.638839  2.012520  6.518935    -0.000244    0.001085    0.000316  
     -0.599325  2.044698  3.386725    -0.000407    0.000317   -0.000162  
      0.655481 -1.919733  8.242793    -0.000028    0.000071    0.001468  
      0.706618 -1.909577 11.450120    -0.000062   -0.000015   -0.000118  
      0.885397 -4.968791  8.332744     0.000554    0.000281    0.000263  
      2.059819  0.321838  3.370297     0.000221   -0.002417   -0.002137  
      4.926769  1.907993  6.495687    -0.000171   -0.000055   -0.000127  
 
   3 f  =   55.241462 THz   347.092340 2PiTHz 1842.656817 cm-1   228.460225 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505     0.000026    0.000283    0.001576  
     -3.229173  2.434061  9.317782    -0.005550   -0.015742   -0.001978  
      1.304352 -2.442628  4.678613    -0.007531   -0.085288   -0.030457  
      0.371867 -2.353792  5.205579     0.473641   -0.039512   -0.263193  
      1.298274 -2.431126  3.602304     0.001755    0.003034    0.600966  
      2.157684 -2.849093  5.190202    -0.460010    0.221808   -0.272236  
     -5.129782 -1.653363  9.764177    -0.000683    0.000100    0.001903  
     -4.283291 -3.291702  7.867314     0.000236   -0.000513   -0.000165  
     -3.419987 -0.781169  7.914442     0.000389    0.001206    0.000762  
     -1.796066  0.154280  9.826000     0.001484   -0.002485    0.000825  
     -1.749158  1.385612  2.466776     0.000075    0.000026    0.000026  
     -1.709667  1.129522  7.372826     0.000804    0.000266   -0.000881  
     -1.039995  1.901622  4.936797     0.000043    0.000367   -0.000559  
     -0.851118  3.569713  6.973285    -0.001829    0.002350    0.000382  
     -0.835055 -1.356524  7.852852    -0.000732   -0.000050    0.000748  
     -0.610196 -1.070060 11.907301    -0.000522    0.000243    0.000111  
     -3.580179  1.172877  9.176910     0.001367    0.007160   -0.000128  
      0.696246 -3.474968  7.743046    -0.000125   -0.001346    0.001830  
      0.750165  5.649720  6.698012    -0.001071    0.000007    0.000019  
      0.783209  1.234735  3.101821     0.001130    0.000809   -0.000842  
      0.872864 -1.816218  9.847395    -0.000038    0.000177   -0.000094  
      0.879211  1.556855  6.755919     0.001199    0.000110   -0.000228  
      1.468826 -4.918149  9.840393    -0.000441   -0.000242   -0.000315  
      1.815777 -1.113274  7.497320     0.000900    0.000074    0.001975  
      1.864166 -0.431208  4.903998     0.000018   -0.004447   -0.001993  
      1.884584 -5.806647  7.371634     0.000503   -0.000919    0.000954  
      2.018662 -1.262768 12.173895    -0.000318   -0.000065   -0.000014  
      2.133962 -0.926645  2.363731    -0.000084   -0.002047   -0.004665  
      3.391901  1.196360  3.442565    -0.000564   -0.000031    0.000376  
      3.696679  0.915100  6.665664    -0.000778   -0.000306   -0.000335  
      4.523905  3.418492  6.999210     0.000037    0.000153    0.000063  
     -4.686787 -1.746852  8.198351     0.000399   -0.000235   -0.000315  
     -1.931722 -0.218992  8.242230    -0.000918    0.000560    0.000619  
     -1.924725 -0.274092 11.388279     0.000161    0.000540   -0.000503  
     -0.744548  5.083034  6.421264     0.004787   -0.000096   -0.002806  
     -0.638839  2.012520  6.518935    -0.001069   -0.000439    0.000887  
     -0.599325  2.044698  3.386725    -0.000979    0.001049   -0.000161  
      0.655481 -1.919733  8.242793    -0.000306    0.000045    0.000098  
      0.706618 -1.909577 11.450120     0.000037   -0.000121   -0.000184  
      0.885397 -4.968791  8.332744     0.000665    0.000497   -0.000503  
      2.059819  0.321838  3.370297    -0.000476    0.002568    0.001150  
      4.926769  1.907993  6.495687     0.000444    0.000394    0.000141  
 
   4 f  =   36.267908 THz   227.877985 2PiTHz 1209.767181 cm-1   149.991947 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505     0.031737    0.017688    0.007749  
     -3.229173  2.434061  9.317782    -0.000780    0.003384   -0.000688  
      1.304352 -2.442628  4.678613    -0.004063   -0.013648    0.007862  
      0.371867 -2.353792  5.205579    -0.004103    0.003814   -0.000350  
      1.298274 -2.431126  3.602304    -0.006145   -0.008037    0.000007  
      2.157684 -2.849093  5.190202     0.004269    0.001598    0.000984  
     -5.129782 -1.653363  9.764177    -0.004729    0.007975    0.177918  
     -4.283291 -3.291702  7.867314    -0.017065    0.185876    0.002069  
     -3.419987 -0.781169  7.914442     0.049081    0.032556    0.000255  
     -1.796066  0.154280  9.826000    -0.001738   -0.000333   -0.006875  
     -1.749158  1.385612  2.466776    -0.155866   -0.000111   -0.106156  
     -1.709667  1.129522  7.372826    -0.011097   -0.017344    0.015855  
     -1.039995  1.901622  4.936797    -0.005670    0.004891    0.195604  
     -0.851118  3.569713  6.973285    -0.007314    0.132511    0.001509  
     -0.835055 -1.356524  7.852852    -0.003760    0.005172    0.000146  
     -0.610196 -1.070060 11.907301    -0.031364    0.018997   -0.001153  
     -3.580179  1.172877  9.176910    -0.000323   -0.003881    0.000147  
      0.696246 -3.474968  7.743046    -0.000590   -0.000369    0.002418  
      0.750165  5.649720  6.698012    -0.108234   -0.051937    0.001796  
      0.783209  1.234735  3.101821     0.607586   -0.400747    0.022846  
      0.872864 -1.816218  9.847395    -0.000998    0.002298   -0.055280  
      0.879211  1.556855  6.755919     0.050021   -0.023741    0.007451  
      1.468826 -4.918149  9.840393    -0.009169   -0.001052   -0.054566  
      1.815777 -1.113274  7.497320     0.025224    0.028582   -0.022543  
      1.864166 -0.431208  4.903998     0.010058    0.017249   -0.021576  
      1.884584 -5.806647  7.371634    -0.003435   -0.002744   -0.001233  
      2.018662 -1.262768 12.173895    -0.011271    0.004997   -0.008327  
      2.133962 -0.926645  2.363731     0.011684   -0.053589   -0.054887  
      3.391901  1.196360  3.442565    -0.137794   -0.074637   -0.006040  
      3.696679  0.915100  6.665664    -0.174818   -0.108426    0.008576  
      4.523905  3.418492  6.999210    -0.009546    0.019172   -0.002290  
     -4.686787 -1.746852  8.198351     0.015197   -0.106418   -0.070424  
     -1.931722 -0.218992  8.242230    -0.012075   -0.002645   -0.006671  
     -1.924725 -0.274092 11.388279     0.051176    0.020258    0.003372  
     -0.744548  5.083034  6.421264     0.027382   -0.035255   -0.052637  
     -0.638839  2.012520  6.518935    -0.031385   -0.037449   -0.104694  
     -0.599325  2.044698  3.386725    -0.128484    0.081202    0.011633  
      0.655481 -1.919733  8.242793    -0.011640   -0.017421    0.030984  
      0.706618 -1.909577 11.450120     0.014887   -0.018259    0.021350  
      0.885397 -4.968791  8.332744     0.066571    0.032996    0.021014  
      2.059819  0.321838  3.370297    -0.214504    0.246748    0.006436  
      4.926769  1.907993  6.495687     0.152447    0.036788    0.054925  
 
   5 f  =   35.935622 THz   225.790172 2PiTHz 1198.683325 cm-1   148.617724 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505     0.033091    0.000102    0.007217  
     -3.229173  2.434061  9.317782     0.000555    0.002621    0.003676  
      1.304352 -2.442628  4.678613    -0.002758   -0.011435    0.008212  
      0.371867 -2.353792  5.205579    -0.003888   -0.001732   -0.000944  
      1.298274 -2.431126  3.602304    -0.003926   -0.010250    0.002215  
      2.157684 -2.849093  5.190202     0.003507   -0.001297    0.000163  
     -5.129782 -1.653363  9.764177    -0.001943   -0.000592    0.079933  
     -4.283291 -3.291702  7.867314     0.007078   -0.093783    0.004019  
     -3.419987 -0.781169  7.914442    -0.004783   -0.006023    0.002839  
     -1.796066  0.154280  9.826000     0.004000   -0.001167   -0.005261  
     -1.749158  1.385612  2.466776     0.124767    0.005152    0.092341  
     -1.709667  1.129522  7.372826     0.013745    0.013661   -0.012790  
     -1.039995  1.901622  4.936797     0.007187   -0.002428   -0.073457  
     -0.851118  3.569713  6.973285    -0.002460    0.060668   -0.003219  
     -0.835055 -1.356524  7.852852    -0.017494    0.014851   -0.002235  
     -0.610196 -1.070060 11.907301     0.043112   -0.027445    0.003329  
     -3.580179  1.172877  9.176910    -0.001389   -0.000048    0.000206  
      0.696246 -3.474968  7.743046    -0.008539    0.238102   -0.010728  
      0.750165  5.649720  6.698012    -0.081465   -0.048570   -0.003020  
      0.783209  1.234735  3.101821    -0.100072    0.072842   -0.009877  
      0.872864 -1.816218  9.847395    -0.000177    0.008883    0.108169  
      0.879211  1.556855  6.755919    -0.004094    0.001043   -0.003416  
      1.468826 -4.918149  9.840393     0.013390    0.008807    0.176262  
      1.815777 -1.113274  7.497320     0.044065    0.051897   -0.041667  
      1.864166 -0.431208  4.903998     0.004574    0.014593   -0.014212  
      1.884584 -5.806647  7.371634     0.110867   -0.190846   -0.164297  
      2.018662 -1.262768 12.173895    -0.027989   -0.002089   -0.017305  
      2.133962 -0.926645  2.363731     0.016637   -0.042428   -0.041157  
      3.391901  1.196360  3.442565    -0.612558   -0.362511   -0.012787  
      3.696679  0.915100  6.665664    -0.113819   -0.070094    0.015053  
      4.523905  3.418492  6.999210    -0.005873    0.065749    0.006456  
     -4.686787 -1.746852  8.198351     0.014485    0.033482   -0.014665  
     -1.931722 -0.218992  8.242230    -0.000495   -0.008341   -0.002441  
     -1.924725 -0.274092 11.388279    -0.012793    0.132426    0.060549  
     -0.744548  5.083034  6.421264     0.022899   -0.006894   -0.018517  
     -0.638839  2.012520  6.518935     0.002400   -0.025188    0.030960  
     -0.599325  2.044698  3.386725    -0.033090    0.004679   -0.020373  
      0.655481 -1.919733  8.242793    -0.021565   -0.132987   -0.040799  
      0.706618 -1.909577 11.450120     0.006569   -0.014092   -0.023547  
      0.885397 -4.968791  8.332744     0.100736    0.059184    0.028937  
      2.059819  0.321838  3.370297     0.310552    0.156423    0.058680  
      4.926769  1.907993  6.495687     0.028516    0.031544   -0.129348  
 
   6 f  =   35.535167 THz   223.274040 2PiTHz 1185.325588 cm-1   146.961577 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505    -0.120895   -0.075538    0.026637  
     -3.229173  2.434061  9.317782     0.003796    0.001752    0.000666  
      1.304352 -2.442628  4.678613    -0.000366    0.002784    0.005568  
      0.371867 -2.353792  5.205579     0.001003   -0.001581    0.004700  
      1.298274 -2.431126  3.602304    -0.002424   -0.005299    0.001077  
      2.157684 -2.849093  5.190202    -0.001858   -0.002204    0.000979  
     -5.129782 -1.653363  9.764177    -0.006301    0.002543   -0.028928  
     -4.283291 -3.291702  7.867314    -0.019630    0.096711   -0.003299  
     -3.419987 -0.781169  7.914442    -0.123266   -0.067584   -0.002144  
     -1.796066  0.154280  9.826000     0.000733   -0.004552    0.064199  
     -1.749158  1.385612  2.466776    -0.169416   -0.013930   -0.125431  
     -1.709667  1.129522  7.372826     0.005478    0.021704   -0.013290  
     -1.039995  1.901622  4.936797    -0.003208    0.005323   -0.024777  
     -0.851118  3.569713  6.973285    -0.006330    0.101056    0.000459  
     -0.835055 -1.356524  7.852852    -0.064373    0.043534    0.001818  
     -0.610196 -1.070060 11.907301     0.196387   -0.120942    0.003537  
     -3.580179  1.172877  9.176910    -0.003565    0.000039    0.002790  
      0.696246 -3.474968  7.743046     0.010060   -0.147844    0.014348  
      0.750165  5.649720  6.698012    -0.041915   -0.023114   -0.000640  
      0.783209  1.234735  3.101821     0.096688   -0.066472    0.004136  
      0.872864 -1.816218  9.847395     0.006684   -0.005685    0.586830  
      0.879211  1.556855  6.755919    -0.032514    0.019497   -0.003834  
      1.468826 -4.918149  9.840393     0.014326   -0.001766    0.166446  
      1.815777 -1.113274  7.497320     0.015670    0.040202   -0.031884  
      1.864166 -0.431208  4.903998    -0.000823   -0.004437   -0.027149  
      1.884584 -5.806647  7.371634     0.005642   -0.017962   -0.009078  
      2.018662 -1.262768 12.173895    -0.114623    0.000394   -0.078097  
      2.133962 -0.926645  2.363731     0.023598   -0.060240   -0.054109  
      3.391901  1.196360  3.442565    -0.015683   -0.011458    0.001890  
      3.696679  0.915100  6.665664     0.379810    0.233199   -0.027121  
      4.523905  3.418492  6.999210    -0.006318    0.040455    0.001408  
     -4.686787 -1.746852  8.198351     0.114899   -0.024228    0.034645  
     -1.931722 -0.218992  8.242230     0.070820   -0.023526   -0.013738  
     -1.924725 -0.274092 11.388279    -0.068921    0.075702   -0.051880  
     -0.744548  5.083034  6.421264     0.010704   -0.017375    0.033702  
     -0.638839  2.012520  6.518935     0.023502   -0.052602   -0.001708  
     -0.599325  2.044698  3.386725     0.047131    0.013755    0.083604  
      0.655481 -1.919733  8.242793    -0.012870    0.022155   -0.186444  
      0.706618 -1.909577 11.450120    -0.016794    0.074833   -0.174311  
      0.885397 -4.968791  8.332744    -0.029375    0.072050   -0.106206  
      2.059819  0.321838  3.370297    -0.046130    0.069084    0.028560  
      4.926769  1.907993  6.495687    -0.086689   -0.180096    0.005780  
 
   7 f  =   35.262711 THz   221.562150 2PiTHz 1176.237441 cm-1   145.834791 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505    -0.051596   -0.000779   -0.019124  
     -3.229173  2.434061  9.317782     0.003726   -0.006208    0.001358  
      1.304352 -2.442628  4.678613     0.006062    0.012037    0.009884  
      0.371867 -2.353792  5.205579    -0.005993   -0.005525   -0.008910  
      1.298274 -2.431126  3.602304    -0.012511   -0.012156    0.000401  
      2.157684 -2.849093  5.190202     0.001330   -0.006938   -0.001339  
     -5.129782 -1.653363  9.764177    -0.009301   -0.001549    0.271646  
     -4.283291 -3.291702  7.867314     0.000849   -0.045822    0.002925  
     -3.419987 -0.781169  7.914442    -0.009946   -0.010397    0.003018  
     -1.796066  0.154280  9.826000    -0.004134    0.002401   -0.110199  
     -1.749158  1.385612  2.466776    -0.052795   -0.013798   -0.042028  
     -1.709667  1.129522  7.372826     0.017546    0.031378   -0.023298  
     -1.039995  1.901622  4.936797    -0.004411    0.006943   -0.004280  
     -0.851118  3.569713  6.973285    -0.012835    0.222229   -0.000403  
     -0.835055 -1.356524  7.852852     0.063776   -0.050260   -0.001356  
     -0.610196 -1.070060 11.907301     0.047928   -0.034153   -0.008552  
     -3.580179  1.172877  9.176910    -0.001848    0.003357    0.002535  
      0.696246 -3.474968  7.743046    -0.004547    0.078594   -0.006358  
      0.750165  5.649720  6.698012    -0.388470   -0.210592   -0.010481  
      0.783209  1.234735  3.101821    -0.119192    0.075407   -0.001528  
      0.872864 -1.816218  9.847395    -0.000277   -0.007382   -0.306857  
      0.879211  1.556855  6.755919    -0.101027    0.047565   -0.008994  
      1.468826 -4.918149  9.840393     0.014736    0.002319    0.074688  
      1.815777 -1.113274  7.497320    -0.070268   -0.092397    0.071524  
      1.864166 -0.431208  4.903998    -0.003611   -0.018767   -0.005546  
      1.884584 -5.806647  7.371634    -0.079522    0.142335    0.116220  
      2.018662 -1.262768 12.173895     0.079529   -0.008601    0.053430  
      2.133962 -0.926645  2.363731     0.133896   -0.282540   -0.251529  
      3.391901  1.196360  3.442565     0.015224    0.003970   -0.000975  
      3.696679  0.915100  6.665664     0.246463    0.147637   -0.015381  
      4.523905  3.418492  6.999210     0.012406   -0.157200    0.005682  
     -4.686787 -1.746852  8.198351    -0.010351    0.030634   -0.135184  
     -1.931722 -0.218992  8.242230    -0.023748    0.026101    0.058448  
     -1.924725 -0.274092 11.388279     0.135946    0.033784   -0.013843  
     -0.744548  5.083034  6.421264     0.049556    0.067140    0.019960  
     -0.638839  2.012520  6.518935     0.065792   -0.129228   -0.004177  
     -0.599325  2.044698  3.386725     0.087077    0.001590    0.014522  
      0.655481 -1.919733  8.242793     0.037254    0.037546    0.059930  
      0.706618 -1.909577 11.450120    -0.059223    0.082442    0.097253  
      0.885397 -4.968791  8.332744     0.022497   -0.104630   -0.079161  
      2.059819  0.321838  3.370297     0.027163    0.125920    0.126258  
      4.926769  1.907993  6.495687    -0.108695   -0.038496    0.018624  
 
   8 f  =   34.949587 THz   219.594729 2PiTHz 1165.792723 cm-1   144.539811 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505     0.052671   -0.049842    0.004243  
     -3.229173  2.434061  9.317782    -0.002353    0.018297    0.000228  
      1.304352 -2.442628  4.678613     0.002542    0.010696    0.002023  
      0.371867 -2.353792  5.205579    -0.000134   -0.003940    0.000731  
      1.298274 -2.431126  3.602304    -0.004732   -0.004701   -0.001875  
      2.157684 -2.849093  5.190202    -0.003031   -0.004416    0.000946  
     -5.129782 -1.653363  9.764177    -0.001998   -0.007250    0.359853  
     -4.283291 -3.291702  7.867314     0.004393   -0.093869    0.005166  
     -3.419987 -0.781169  7.914442     0.061709    0.031262    0.007913  
     -1.796066  0.154280  9.826000     0.003871   -0.007861    0.243496  
     -1.749158  1.385612  2.466776     0.002593   -0.001080    0.001232  
     -1.709667  1.129522  7.372826     0.096193    0.169228   -0.131359  
     -1.039995  1.901622  4.936797    -0.011858   -0.000872    0.219139  
     -0.851118  3.569713  6.973285    -0.005296   -0.018352    0.004610  
     -0.835055 -1.356524  7.852852    -0.022951    0.025374    0.003311  
     -0.610196 -1.070060 11.907301    -0.244650    0.151860    0.002170  
     -3.580179  1.172877  9.176910    -0.004683   -0.006743    0.001332  
      0.696246 -3.474968  7.743046     0.008393   -0.109228    0.007801  
      0.750165  5.649720  6.698012     0.116533    0.054289    0.010408  
      0.783209  1.234735  3.101821    -0.139418    0.089288    0.006074  
      0.872864 -1.816218  9.847395    -0.002734    0.002443    0.149772  
      0.879211  1.556855  6.755919    -0.112261    0.067458   -0.006155  
      1.468826 -4.918149  9.840393    -0.006819   -0.004539   -0.039749  
      1.815777 -1.113274  7.497320     0.062371    0.078445   -0.058960  
      1.864166 -0.431208  4.903998    -0.003306   -0.017232    0.043514  
      1.884584 -5.806647  7.371634     0.124078   -0.217559   -0.180505  
      2.018662 -1.262768 12.173895    -0.097293   -0.008635   -0.065652  
      2.133962 -0.926645  2.363731     0.129177   -0.259212   -0.229101  
      3.391901  1.196360  3.442565     0.187721    0.097633    0.002789  
      3.696679  0.915100  6.665664    -0.097875   -0.061685    0.009974  
      4.523905  3.418492  6.999210    -0.005683    0.026455   -0.002617  
     -4.686787 -1.746852  8.198351     0.037865    0.000119   -0.094714  
     -1.931722 -0.218992  8.242230    -0.038356   -0.119023   -0.051074  
     -1.924725 -0.274092 11.388279     0.045602    0.037883   -0.011200  
     -0.744548  5.083034  6.421264    -0.166229    0.085661   -0.084835  
     -0.638839  2.012520  6.518935    -0.015933   -0.086610   -0.011142  
     -0.599325  2.044698  3.386725     0.084499    0.013118   -0.118581  
      0.655481 -1.919733  8.242793    -0.043979   -0.006106   -0.012012  
      0.706618 -1.909577 11.450120     0.151930   -0.057384   -0.059492  
      0.885397 -4.968791  8.332744    -0.143411    0.094623    0.085933  
      2.059819  0.321838  3.370297    -0.035403    0.056667    0.077547  
      4.926769  1.907993  6.495687     0.043907    0.030606   -0.001111  
 
   9 f  =   34.898511 THz   219.273813 2PiTHz 1164.089035 cm-1   144.328581 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505    -0.116947    0.007192    0.005271  
     -3.229173  2.434061  9.317782    -0.004833    0.005827   -0.004804  
      1.304352 -2.442628  4.678613     0.001053    0.003109    0.001415  
      0.371867 -2.353792  5.205579    -0.000813   -0.002248    0.000219  
      1.298274 -2.431126  3.602304     0.000012   -0.001890    0.001259  
      2.157684 -2.849093  5.190202     0.000326    0.000496    0.000087  
     -5.129782 -1.653363  9.764177     0.003684    0.005285    0.081980  
     -4.283291 -3.291702  7.867314     0.004381   -0.092728    0.000357  
     -3.419987 -0.781169  7.914442     0.235908    0.136495    0.002973  
     -1.796066  0.154280  9.826000    -0.001979   -0.000120    0.026707  
     -1.749158  1.385612  2.466776    -0.077451   -0.025792   -0.057641  
     -1.709667  1.129522  7.372826    -0.161308   -0.283031    0.217712  
     -1.039995  1.901622  4.936797     0.010062   -0.000966   -0.236121  
     -0.851118  3.569713  6.973285    -0.005207    0.221818   -0.014270  
     -0.835055 -1.356524  7.852852    -0.125908    0.075665    0.001750  
     -0.610196 -1.070060 11.907301    -0.295843    0.176416   -0.007481  
     -3.580179  1.172877  9.176910     0.005181   -0.003998   -0.004164  
      0.696246 -3.474968  7.743046     0.003753   -0.046592    0.010538  
      0.750165  5.649720  6.698012     0.240859    0.130312    0.011182  
      0.783209  1.234735  3.101821     0.057345   -0.039386   -0.006986  
      0.872864 -1.816218  9.847395    -0.008676   -0.000479   -0.144013  
      0.879211  1.556855  6.755919     0.069502   -0.048260    0.003537  
      1.468826 -4.918149  9.840393     0.005246   -0.008691    0.068931  
      1.815777 -1.113274  7.497320    -0.034007   -0.035691    0.030326  
      1.864166 -0.431208  4.903998    -0.000059   -0.000424   -0.033539  
      1.884584 -5.806647  7.371634     0.086111   -0.162204   -0.131439  
      2.018662 -1.262768 12.173895     0.016447   -0.012886    0.012907  
      2.133962 -0.926645  2.363731    -0.019894    0.028691    0.020679  
      3.391901  1.196360  3.442565    -0.069211   -0.042424   -0.004562  
      3.696679  0.915100  6.665664     0.288895    0.168524   -0.018078  
      4.523905  3.418492  6.999210     0.009152   -0.154371    0.000502  
     -4.686787 -1.746852  8.198351    -0.120074   -0.033217   -0.019254  
     -1.931722 -0.218992  8.242230    -0.020174    0.056128   -0.131533  
     -1.924725 -0.274092 11.388279     0.035619   -0.046227    0.096556  
     -0.744548  5.083034  6.421264    -0.105385   -0.159329   -0.030292  
     -0.638839  2.012520  6.518935     0.088819    0.041386   -0.031229  
     -0.599325  2.044698  3.386725     0.003008    0.068325    0.137128  
      0.655481 -1.919733  8.242793     0.088845    0.001453    0.051193  
      0.706618 -1.909577 11.450120     0.118842   -0.003838    0.008191  
      0.885397 -4.968791  8.332744    -0.049466    0.087014    0.017987  
      2.059819  0.321838  3.370297     0.011956    0.021857    0.009611  
      4.926769  1.907993  6.495687    -0.113620   -0.034054    0.015159  
 
  10 f  =   34.723889 THz   218.176627 2PiTHz 1158.264250 cm-1   143.606400 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505    -0.004130   -0.036101   -0.001849  
     -3.229173  2.434061  9.317782    -0.007135   -0.005975    0.008383  
      1.304352 -2.442628  4.678613    -0.001233   -0.001073   -0.002026  
      0.371867 -2.353792  5.205579     0.000569   -0.001439    0.000081  
      1.298274 -2.431126  3.602304     0.003670    0.003350   -0.000082  
      2.157684 -2.849093  5.190202    -0.000708    0.001265    0.000732  
     -5.129782 -1.653363  9.764177     0.008321   -0.010702    0.202575  
     -4.283291 -3.291702  7.867314     0.002612   -0.248557    0.008658  
     -3.419987 -0.781169  7.914442     0.356680    0.206618    0.001439  
     -1.796066  0.154280  9.826000     0.004220    0.006833   -0.156659  
     -1.749158  1.385612  2.466776    -0.094814   -0.010871   -0.074476  
     -1.709667  1.129522  7.372826     0.026199    0.075484   -0.052721  
     -1.039995  1.901622  4.936797    -0.011675   -0.008176    0.236894  
     -0.851118  3.569713  6.973285     0.005201   -0.397968    0.026269  
     -0.835055 -1.356524  7.852852    -0.039570    0.028238   -0.002203  
     -0.610196 -1.070060 11.907301     0.123713   -0.080112    0.002976  
     -3.580179  1.172877  9.176910     0.012388    0.004785   -0.009130  
      0.696246 -3.474968  7.743046    -0.006698    0.076959    0.001141  
      0.750165  5.649720  6.698012     0.030166    0.016099   -0.001695  
      0.783209  1.234735  3.101821     0.054848   -0.035898   -0.000977  
      0.872864 -1.816218  9.847395    -0.001576    0.001020   -0.043526  
      0.879211  1.556855  6.755919    -0.136499    0.070123   -0.008604  
      1.468826 -4.918149  9.840393     0.007521    0.002208    0.095540  
      1.815777 -1.113274  7.497320    -0.054280   -0.048626    0.042233  
      1.864166 -0.431208  4.903998    -0.002908    0.007536   -0.022799  
      1.884584 -5.806647  7.371634    -0.040400    0.062800    0.055875  
      2.018662 -1.262768 12.173895    -0.252182   -0.015881   -0.164688  
      2.133962 -0.926645  2.363731    -0.079414    0.154037    0.136125  
      3.391901  1.196360  3.442565    -0.080093   -0.042515    0.001206  
      3.696679  0.915100  6.665664     0.157266    0.100250   -0.011985  
      4.523905  3.418492  6.999210    -0.007135   -0.034003    0.002248  
     -4.686787 -1.746852  8.198351    -0.040283   -0.054274    0.056538  
     -1.931722 -0.218992  8.242230    -0.140764   -0.100452    0.056814  
     -1.924725 -0.274092 11.388279    -0.072422   -0.013642    0.033337  
     -0.744548  5.083034  6.421264     0.032865    0.133136   -0.191574  
     -0.638839  2.012520  6.518935     0.026608    0.084897   -0.026615  
     -0.599325  2.044698  3.386725     0.055937    0.154121   -0.084847  
      0.655481 -1.919733  8.242793     0.062792   -0.012287   -0.025647  
      0.706618 -1.909577 11.450120     0.061634    0.094568    0.093949  
      0.885397 -4.968791  8.332744     0.044797   -0.044309   -0.064445  
      2.059819  0.321838  3.370297     0.021090   -0.044849   -0.053595  
      4.926769  1.907993  6.495687    -0.030215   -0.067122    0.004430  
 
  11 f  =   34.303495 THz   215.535217 2PiTHz 1144.241432 cm-1   141.867793 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505    -0.049308   -0.108796    0.052873  
     -3.229173  2.434061  9.317782    -0.001169    0.008138    0.006233  
      1.304352 -2.442628  4.678613    -0.004537   -0.009388   -0.004084  
      0.371867 -2.353792  5.205579     0.004676    0.003417    0.009027  
      1.298274 -2.431126  3.602304     0.005342    0.003995   -0.001795  
      2.157684 -2.849093  5.190202    -0.001480    0.005371    0.003038  
     -5.129782 -1.653363  9.764177     0.002023    0.003324   -0.068892  
     -4.283291 -3.291702  7.867314     0.002804   -0.018032    0.001623  
     -3.419987 -0.781169  7.914442    -0.024213   -0.006209   -0.004456  
     -1.796066  0.154280  9.826000    -0.006211    0.010110   -0.093654  
     -1.749158  1.385612  2.466776    -0.199017   -0.015590   -0.154403  
     -1.709667  1.129522  7.372826     0.036940    0.070970   -0.053948  
     -1.039995  1.901622  4.936797     0.003205    0.000226    0.080267  
     -0.851118  3.569713  6.973285     0.007655   -0.145339    0.004909  
     -0.835055 -1.356524  7.852852    -0.155740    0.118888    0.002900  
     -0.610196 -1.070060 11.907301    -0.133350    0.081856   -0.006017  
     -3.580179  1.172877  9.176910     0.000684   -0.011173   -0.004454  
      0.696246 -3.474968  7.743046     0.022096   -0.257611    0.020427  
      0.750165  5.649720  6.698012    -0.090747   -0.047637   -0.003085  
      0.783209  1.234735  3.101821    -0.067125    0.049103    0.001512  
      0.872864 -1.816218  9.847395    -0.004790   -0.005185   -0.022605  
      0.879211  1.556855  6.755919     0.081537   -0.038786    0.009250  
      1.468826 -4.918149  9.840393     0.022256   -0.011866    0.243769  
      1.815777 -1.113274  7.497320     0.252865    0.318623   -0.240684  
      1.864166 -0.431208  4.903998     0.010039    0.010553    0.043500  
      1.884584 -5.806647  7.371634    -0.034666    0.074280    0.059697  
      2.018662 -1.262768 12.173895     0.214387    0.012238    0.139813  
      2.133962 -0.926645  2.363731    -0.017208    0.057493    0.051435  
      3.391901  1.196360  3.442565    -0.080823   -0.051383    0.004421  
      3.696679  0.915100  6.665664    -0.038540   -0.034302    0.010672  
      4.523905  3.418492  6.999210     0.026497   -0.354487    0.002015  
     -4.686787 -1.746852  8.198351    -0.087157    0.030039   -0.039963  
     -1.931722 -0.218992  8.242230     0.076142   -0.082725    0.039307  
     -1.924725 -0.274092 11.388279     0.095205   -0.062884    0.029334  
     -0.744548  5.083034  6.421264     0.054357    0.054047    0.009207  
     -0.638839  2.012520  6.518935    -0.078767    0.044696   -0.010367  
     -0.599325  2.044698  3.386725     0.104830    0.034162    0.030066  
      0.655481 -1.919733  8.242793    -0.108796   -0.073630    0.173467  
      0.706618 -1.909577 11.450120    -0.029311    0.084410   -0.108763  
      0.885397 -4.968791  8.332744    -0.002407    0.112197   -0.166573  
      2.059819  0.321838  3.370297     0.055270   -0.023925   -0.036709  
      4.926769  1.907993  6.495687     0.097808    0.130273    0.006278  
 
  12 f  =   34.185096 THz   214.791293 2PiTHz 1140.292060 cm-1   141.378133 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505    -0.014341   -0.047412    0.027906  
     -3.229173  2.434061  9.317782     0.005038    0.005155   -0.004457  
      1.304352 -2.442628  4.678613    -0.003857   -0.009529    0.007946  
      0.371867 -2.353792  5.205579    -0.004689   -0.000023    0.000948  
      1.298274 -2.431126  3.602304    -0.001679   -0.008376    0.004387  
      2.157684 -2.849093  5.190202     0.003703   -0.002713   -0.001987  
     -5.129782 -1.653363  9.764177     0.003554   -0.004887    0.141493  
     -4.283291 -3.291702  7.867314     0.010963   -0.193758    0.003937  
     -3.419987 -0.781169  7.914442    -0.142289   -0.084902    0.000033  
     -1.796066  0.154280  9.826000     0.000635   -0.006025    0.172275  
     -1.749158  1.385612  2.466776     0.266953    0.022331    0.208690  
     -1.709667  1.129522  7.372826     0.118014    0.200111   -0.155051  
     -1.039995  1.901622  4.936797    -0.002560   -0.000498   -0.137937  
     -0.851118  3.569713  6.973285     0.001065   -0.025996    0.001886  
     -0.835055 -1.356524  7.852852     0.037550   -0.022404    0.002239  
     -0.610196 -1.070060 11.907301    -0.153364    0.095562   -0.002305  
     -3.580179  1.172877  9.176910    -0.011258   -0.000195    0.008477  
      0.696246 -3.474968  7.743046     0.028086   -0.318101    0.014290  
      0.750165  5.649720  6.698012    -0.032613   -0.012941    0.003674  
      0.783209  1.234735  3.101821     0.163860   -0.104399   -0.004291  
      0.872864 -1.816218  9.847395    -0.000190   -0.004475   -0.022574  
      0.879211  1.556855  6.755919    -0.123760    0.065137   -0.016687  
      1.468826 -4.918149  9.840393    -0.009908   -0.001422   -0.267450  
      1.815777 -1.113274  7.497320     0.005587    0.014801   -0.012482  
      1.864166 -0.431208  4.903998     0.002092    0.024500   -0.085144  
      1.884584 -5.806647  7.371634    -0.050689    0.126329    0.100330  
      2.018662 -1.262768 12.173895     0.064251    0.002892    0.038390  
      2.133962 -0.926645  2.363731    -0.078567    0.168998    0.137047  
      3.391901  1.196360  3.442565    -0.186994   -0.100788   -0.014705  
      3.696679  0.915100  6.665664     0.176517    0.115251   -0.022832  
      4.523905  3.418492  6.999210     0.002430   -0.024592    0.002803  
     -4.686787 -1.746852  8.198351     0.024140    0.124083   -0.059426  
     -1.931722 -0.218992  8.242230     0.020775   -0.068623    0.013423  
     -1.924725 -0.274092 11.388279     0.085884   -0.080220   -0.102279  
     -0.744548  5.083034  6.421264     0.053116   -0.023228   -0.104507  
     -0.638839  2.012520  6.518935     0.006142   -0.076452    0.126658  
     -0.599325  2.044698  3.386725    -0.164091    0.048113   -0.042449  
      0.655481 -1.919733  8.242793    -0.026928    0.124899    0.039384  
      0.706618 -1.909577 11.450120     0.031334   -0.034958   -0.027234  
      0.885397 -4.968791  8.332744     0.111045    0.126395    0.036928  
      2.059819  0.321838  3.370297     0.015131   -0.011795   -0.019823  
      4.926769  1.907993  6.495687    -0.209851   -0.022800    0.037565  
 
  13 f  =   34.002108 THz   213.641548 2PiTHz 1134.188251 cm-1   140.621358 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505     0.086623   -0.047627    0.005248  
     -3.229173  2.434061  9.317782    -0.009780    0.015830    0.009325  
      1.304352 -2.442628  4.678613     0.002950    0.010981    0.004576  
      0.371867 -2.353792  5.205579     0.001247    0.000013    0.002616  
      1.298274 -2.431126  3.602304     0.000245    0.004022    0.002792  
      2.157684 -2.849093  5.190202     0.000121    0.003455    0.001926  
     -5.129782 -1.653363  9.764177     0.000493    0.001855   -0.117684  
     -4.283291 -3.291702  7.867314    -0.004827    0.164173    0.000050  
     -3.419987 -0.781169  7.914442     0.171598    0.105267   -0.007210  
     -1.796066  0.154280  9.826000    -0.004323    0.013791   -0.286534  
     -1.749158  1.385612  2.466776     0.197360    0.021025    0.148733  
     -1.709667  1.129522  7.372826    -0.105304   -0.156041    0.120948  
     -1.039995  1.901622  4.936797    -0.008653   -0.002404    0.166572  
     -0.851118  3.569713  6.973285     0.001227   -0.066839    0.004898  
     -0.835055 -1.356524  7.852852    -0.336179    0.222820   -0.000910  
     -0.610196 -1.070060 11.907301    -0.054453    0.036168   -0.007689  
     -3.580179  1.172877  9.176910     0.015104   -0.019266   -0.016620  
      0.696246 -3.474968  7.743046     0.013930   -0.158229    0.004811  
      0.750165  5.649720  6.698012    -0.121730   -0.062657   -0.007205  
      0.783209  1.234735  3.101821    -0.030942    0.019918   -0.000162  
      0.872864 -1.816218  9.847395    -0.000520   -0.001267    0.193066  
      0.879211  1.556855  6.755919    -0.304407    0.157768   -0.026793  
      1.468826 -4.918149  9.840393    -0.005870    0.002897   -0.175361  
      1.815777 -1.113274  7.497320    -0.050011   -0.048760    0.037072  
      1.864166 -0.431208  4.903998    -0.001370   -0.006932   -0.027631  
      1.884584 -5.806647  7.371634    -0.004914    0.025293    0.018356  
      2.018662 -1.262768 12.173895     0.176535    0.009012    0.113056  
      2.133962 -0.926645  2.363731     0.046206   -0.085845   -0.075666  
      3.391901  1.196360  3.442565    -0.023891   -0.013055   -0.003693  
      3.696679  0.915100  6.665664    -0.036350   -0.018310   -0.004676  
      4.523905  3.418492  6.999210    -0.003253    0.089778   -0.000345  
     -4.686787 -1.746852  8.198351    -0.134259   -0.092351   -0.006636  
     -1.931722 -0.218992  8.242230     0.079459   -0.052734    0.019218  
     -1.924725 -0.274092 11.388279     0.052456   -0.038267    0.111463  
     -0.744548  5.083034  6.421264     0.040075    0.074400    0.067772  
     -0.638839  2.012520  6.518935     0.209431    0.016073   -0.073584  
     -0.599325  2.044698  3.386725    -0.059253   -0.100067   -0.122170  
      0.655481 -1.919733  8.242793     0.164861    0.024206   -0.037447  
      0.706618 -1.909577 11.450120    -0.050669   -0.070715   -0.106407  
      0.885397 -4.968791  8.332744     0.029359    0.063212    0.044045  
      2.059819  0.321838  3.370297     0.009825    0.033285    0.043075  
      4.926769  1.907993  6.495687    -0.064053   -0.004070    0.006763  
 
  14 f  =   33.570376 THz   210.928890 2PiTHz 1119.787194 cm-1   138.835855 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505    -0.046743   -0.029906   -0.013265  
     -3.229173  2.434061  9.317782    -0.001827    0.020015    0.004413  
      1.304352 -2.442628  4.678613     0.000866    0.004346   -0.001514  
      0.371867 -2.353792  5.205579     0.000065   -0.002112   -0.004131  
      1.298274 -2.431126  3.602304     0.002581    0.001922    0.001074  
      2.157684 -2.849093  5.190202    -0.000829   -0.000783   -0.003754  
     -5.129782 -1.653363  9.764177    -0.000434    0.003427   -0.296785  
     -4.283291 -3.291702  7.867314    -0.013112    0.247623   -0.005128  
     -3.419987 -0.781169  7.914442    -0.200516   -0.116450   -0.000933  
     -1.796066  0.154280  9.826000     0.001645   -0.002283    0.061398  
     -1.749158  1.385612  2.466776    -0.066883   -0.008609   -0.046412  
     -1.709667  1.129522  7.372826     0.092978    0.164112   -0.126440  
     -1.039995  1.901622  4.936797    -0.015348    0.000230    0.273101  
     -0.851118  3.569713  6.973285     0.002709   -0.279285    0.013130  
     -0.835055 -1.356524  7.852852     0.043408   -0.027804    0.004806  
     -0.610196 -1.070060 11.907301    -0.125986    0.075993    0.004230  
     -3.580179  1.172877  9.176910    -0.003293   -0.011973   -0.001021  
      0.696246 -3.474968  7.743046    -0.012171    0.207298   -0.005070  
      0.750165  5.649720  6.698012     0.160052    0.085954    0.002952  
      0.783209  1.234735  3.101821     0.098013   -0.063848    0.009153  
      0.872864 -1.816218  9.847395    -0.002810   -0.000633   -0.271801  
      0.879211  1.556855  6.755919    -0.119006    0.059540   -0.007092  
      1.468826 -4.918149  9.840393     0.002570   -0.000300    0.056516  
      1.815777 -1.113274  7.497320    -0.054044   -0.067041    0.052034  
      1.864166 -0.431208  4.903998    -0.009028   -0.010121    0.003982  
      1.884584 -5.806647  7.371634     0.110877   -0.197303   -0.162733  
      2.018662 -1.262768 12.173895     0.186123    0.007774    0.127090  
      2.133962 -0.926645  2.363731     0.019678   -0.039470   -0.034260  
      3.391901  1.196360  3.442565    -0.097714   -0.056181    0.001702  
      3.696679  0.915100  6.665664     0.307442    0.188779   -0.020245  
      4.523905  3.418492  6.999210    -0.001857    0.011536    0.007454  
     -4.686787 -1.746852  8.198351    -0.000288   -0.003599    0.018722  
     -1.931722 -0.218992  8.242230     0.045122   -0.031437    0.043777  
     -1.924725 -0.274092 11.388279    -0.020201    0.022253    0.056485  
     -0.744548  5.083034  6.421264    -0.040327    0.093758    0.081329  
     -0.638839  2.012520  6.518935    -0.026059    0.016972   -0.011630  
     -0.599325  2.044698  3.386725     0.018946   -0.059871   -0.061868  
      0.655481 -1.919733  8.242793     0.025443   -0.035944    0.046171  
      0.706618 -1.909577 11.450120    -0.036289   -0.065971    0.038776  
      0.885397 -4.968791  8.332744    -0.042457   -0.011492    0.067479  
      2.059819  0.321838  3.370297    -0.002480    0.075488   -0.002962  
      4.926769  1.907993  6.495687    -0.104499   -0.115509    0.009072  
 
  15 f  =   32.779663 THz   205.960697 2PiTHz 1093.411866 cm-1   135.565733 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505    -0.003437    0.061587   -0.019156  
     -3.229173  2.434061  9.317782     0.000987    0.002975   -0.002235  
      1.304352 -2.442628  4.678613     0.001024    0.003207   -0.001385  
      0.371867 -2.353792  5.205579    -0.000606   -0.003849   -0.000477  
      1.298274 -2.431126  3.602304     0.000546   -0.003893   -0.000813  
      2.157684 -2.849093  5.190202    -0.001143   -0.002098   -0.000556  
     -5.129782 -1.653363  9.764177    -0.011319    0.003786   -0.027960  
     -4.283291 -3.291702  7.867314     0.003889    0.091358   -0.005716  
     -3.419987 -0.781169  7.914442    -0.020964   -0.012581   -0.001982  
     -1.796066  0.154280  9.826000    -0.004923   -0.014303    0.036714  
     -1.749158  1.385612  2.466776    -0.173110   -0.014397   -0.138265  
     -1.709667  1.129522  7.372826    -0.004446   -0.005810   -0.001560  
     -1.039995  1.901622  4.936797     0.003209   -0.003630    0.181763  
     -0.851118  3.569713  6.973285    -0.015651    0.025347   -0.005803  
     -0.835055 -1.356524  7.852852     0.004066   -0.001161    0.002442  
     -0.610196 -1.070060 11.907301    -0.004672   -0.010477   -0.001968  
     -3.580179  1.172877  9.176910    -0.001827   -0.000382    0.001248  
      0.696246 -3.474968  7.743046     0.037372   -0.228021    0.006687  
      0.750165  5.649720  6.698012     0.338467    0.184620    0.009063  
      0.783209  1.234735  3.101821    -0.149101    0.119991   -0.001157  
      0.872864 -1.816218  9.847395     0.004186    0.000593   -0.025334  
      0.879211  1.556855  6.755919     0.120374   -0.059461    0.007357  
      1.468826 -4.918149  9.840393     0.016676    0.004023   -0.184606  
      1.815777 -1.113274  7.497320    -0.107111   -0.122286    0.103666  
      1.864166 -0.431208  4.903998     0.011125    0.008112    0.006018  
      1.884584 -5.806647  7.371634    -0.142244    0.289779    0.242535  
      2.018662 -1.262768 12.173895    -0.045915    0.001085   -0.031306  
      2.133962 -0.926645  2.363731     0.081458   -0.166790   -0.148772  
      3.391901  1.196360  3.442565    -0.294777   -0.178206   -0.007383  
      3.696679  0.915100  6.665664    -0.044450   -0.025504    0.002235  
      4.523905  3.418492  6.999210    -0.001923    0.035365   -0.001373  
     -4.686787 -1.746852  8.198351     0.031665   -0.039707    0.019789  
     -1.931722 -0.218992  8.242230     0.007929    0.004064   -0.007624  
     -1.924725 -0.274092 11.388279    -0.080791   -0.194164   -0.089067  
     -0.744548  5.083034  6.421264    -0.160541   -0.030642    0.030423  
     -0.638839  2.012520  6.518935    -0.075237    0.020173   -0.072508  
     -0.599325  2.044698  3.386725     0.110989   -0.021541   -0.013821  
      0.655481 -1.919733  8.242793     0.065673    0.142370   -0.022564  
      0.706618 -1.909577 11.450120     0.008587   -0.011162    0.024299  
      0.885397 -4.968791  8.332744     0.158961    0.037312   -0.047439  
      2.059819  0.321838  3.370297     0.167179    0.111426    0.074864  
      4.926769  1.907993  6.495687     0.071185   -0.019729    0.112908  
 
  16 f  =   32.493149 THz   204.160478 2PiTHz 1083.854794 cm-1   134.380807 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505     0.084939    0.109128   -0.053777  
     -3.229173  2.434061  9.317782     0.001316    0.009097    0.000108  
      1.304352 -2.442628  4.678613    -0.000273    0.001693    0.005708  
      0.371867 -2.353792  5.205579    -0.002935   -0.001029   -0.002277  
      1.298274 -2.431126  3.602304    -0.000974   -0.002500    0.003613  
      2.157684 -2.849093  5.190202     0.002334   -0.002224   -0.003753  
     -5.129782 -1.653363  9.764177     0.007066   -0.000240    0.010663  
     -4.283291 -3.291702  7.867314     0.006129   -0.057870    0.002124  
     -3.419987 -0.781169  7.914442    -0.117998   -0.069711    0.000196  
     -1.796066  0.154280  9.826000     0.007930   -0.003727    0.043903  
     -1.749158  1.385612  2.466776    -0.199598   -0.009380   -0.157882  
     -1.709667  1.129522  7.372826     0.044874    0.070343   -0.053358  
     -1.039995  1.901622  4.936797     0.004163    0.004159   -0.004969  
     -0.851118  3.569713  6.973285     0.007219   -0.008739    0.001814  
     -0.835055 -1.356524  7.852852     0.018614   -0.023524   -0.011850  
     -0.610196 -1.070060 11.907301    -0.256628    0.163395   -0.024111  
     -3.580179  1.172877  9.176910    -0.006097   -0.002971    0.002738  
      0.696246 -3.474968  7.743046    -0.003439    0.063465   -0.022097  
      0.750165  5.649720  6.698012    -0.108310   -0.066662   -0.001381  
      0.783209  1.234735  3.101821    -0.011069    0.010494   -0.004037  
      0.872864 -1.816218  9.847395     0.011130   -0.002439    0.216611  
      0.879211  1.556855  6.755919    -0.105258    0.067002   -0.013049  
      1.468826 -4.918149  9.840393     0.013821    0.003030    0.169011  
      1.815777 -1.113274  7.497320    -0.302399   -0.371078    0.282602  
      1.864166 -0.431208  4.903998     0.006741    0.008347   -0.059768  
      1.884584 -5.806647  7.371634     0.014297   -0.021897   -0.018101  
      2.018662 -1.262768 12.173895     0.117612    0.004138    0.059906  
      2.133962 -0.926645  2.363731    -0.069409    0.158023    0.141039  
      3.391901  1.196360  3.442565    -0.019919   -0.013739   -0.004014  
      3.696679  0.915100  6.665664    -0.165332   -0.100392    0.009552  
      4.523905  3.418492  6.999210     0.027153   -0.208304   -0.016252  
     -4.686787 -1.746852  8.198351    -0.004021    0.064907   -0.043919  
     -1.931722 -0.218992  8.242230     0.018369    0.001838    0.013753  
     -1.924725 -0.274092 11.388279     0.134533   -0.017399    0.020835  
     -0.744548  5.083034  6.421264     0.077464   -0.011996   -0.033786  
     -0.638839  2.012520  6.518935     0.038794   -0.047356    0.028547  
     -0.599325  2.044698  3.386725     0.074322    0.056494    0.057019  
      0.655481 -1.919733  8.242793     0.190487    0.138452   -0.211073  
      0.706618 -1.909577 11.450120     0.056269    0.012871   -0.121303  
      0.885397 -4.968791  8.332744    -0.012379   -0.029387   -0.045658  
      2.059819  0.321838  3.370297     0.019378   -0.078420   -0.036108  
      4.926769  1.907993  6.495687     0.137610    0.106035    0.006766  
 
  17 f  =   32.298419 THz   202.936954 2PiTHz 1077.359302 cm-1   133.575469 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505    -0.061431    0.018970    0.007458  
     -3.229173  2.434061  9.317782     0.000124    0.005667   -0.001927  
      1.304352 -2.442628  4.678613    -0.002514   -0.004325    0.000041  
      0.371867 -2.353792  5.205579    -0.000065    0.002043    0.002233  
      1.298274 -2.431126  3.602304     0.001729    0.002107    0.000648  
      2.157684 -2.849093  5.190202     0.000656    0.002950    0.000158  
     -5.129782 -1.653363  9.764177     0.011378   -0.003987    0.008000  
     -4.283291 -3.291702  7.867314     0.004226    0.128759   -0.006635  
     -3.419987 -0.781169  7.914442     0.039496    0.021092    0.000784  
     -1.796066  0.154280  9.826000     0.006002    0.001200    0.103109  
     -1.749158  1.385612  2.466776    -0.073763   -0.014294   -0.070023  
     -1.709667  1.129522  7.372826    -0.014160   -0.029491    0.001124  
     -1.039995  1.901622  4.936797    -0.000311   -0.011256    0.427070  
     -0.851118  3.569713  6.973285     0.004319    0.291535   -0.031179  
     -0.835055 -1.356524  7.852852    -0.021675    0.017088    0.003255  
     -0.610196 -1.070060 11.907301    -0.016088    0.021825    0.004798  
     -3.580179  1.172877  9.176910    -0.003087   -0.003239    0.001243  
      0.696246 -3.474968  7.743046     0.009824   -0.118581    0.018421  
      0.750165  5.649720  6.698012    -0.271809   -0.152344   -0.004265  
      0.783209  1.234735  3.101821    -0.195054    0.127527   -0.022989  
      0.872864 -1.816218  9.847395     0.001173    0.002005   -0.082199  
      0.879211  1.556855  6.755919     0.168017   -0.094993    0.004989  
      1.468826 -4.918149  9.840393    -0.016369   -0.000507   -0.192094  
      1.815777 -1.113274  7.497320    -0.000898    0.009154    0.001567  
      1.864166 -0.431208  4.903998     0.005975    0.000850   -0.024905  
      1.884584 -5.806647  7.371634     0.077214   -0.113767   -0.104108  
      2.018662 -1.262768 12.173895    -0.083511   -0.004963   -0.049932  
      2.133962 -0.926645  2.363731    -0.106035    0.257332    0.242120  
      3.391901  1.196360  3.442565    -0.039968   -0.033722   -0.002577  
      3.696679  0.915100  6.665664     0.096176    0.060785   -0.007063  
      4.523905  3.418492  6.999210    -0.015929    0.134292    0.006529  
     -4.686787 -1.746852  8.198351     0.031967   -0.081525    0.003320  
     -1.931722 -0.218992  8.242230    -0.003872   -0.008917   -0.044365  
     -1.924725 -0.274092 11.388279     0.085354    0.108802   -0.018304  
     -0.744548  5.083034  6.421264     0.153370   -0.135498   -0.006166  
     -0.638839  2.012520  6.518935    -0.102812   -0.060710   -0.177419  
     -0.599325  2.044698  3.386725     0.092000   -0.037294   -0.126427  
      0.655481 -1.919733  8.242793     0.006870    0.031756    0.034615  
      0.706618 -1.909577 11.450120     0.030943   -0.045300    0.052927  
      0.885397 -4.968791  8.332744     0.000384    0.094579    0.096988  
      2.059819  0.321838  3.370297     0.099751   -0.170646   -0.069045  
      4.926769  1.907993  6.495687    -0.004690   -0.088649    0.076936  
 
  18 f  =   32.285718 THz   202.857152 2PiTHz 1076.935645 cm-1   133.522942 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505    -0.100428    0.028538    0.004337  
     -3.229173  2.434061  9.317782     0.000087   -0.004834   -0.000906  
      1.304352 -2.442628  4.678613    -0.001620   -0.001791   -0.000602  
      0.371867 -2.353792  5.205579     0.000527    0.002970   -0.000315  
      1.298274 -2.431126  3.602304     0.001627    0.000027   -0.000756  
      2.157684 -2.849093  5.190202     0.001569    0.001512   -0.002565  
     -5.129782 -1.653363  9.764177    -0.002962    0.002692    0.084073  
     -4.283291 -3.291702  7.867314     0.001483    0.007990   -0.007428  
     -3.419987 -0.781169  7.914442     0.074266    0.048807    0.000700  
     -1.796066  0.154280  9.826000    -0.001918    0.002319   -0.130840  
     -1.749158  1.385612  2.466776     0.104952    0.007172    0.085419  
     -1.709667  1.129522  7.372826    -0.006522   -0.005206    0.003939  
     -1.039995  1.901622  4.936797    -0.005397   -0.002075    0.124781  
     -0.851118  3.569713  6.973285    -0.001335   -0.060210   -0.007349  
     -0.835055 -1.356524  7.852852     0.115150   -0.090404   -0.017212  
     -0.610196 -1.070060 11.907301    -0.250022    0.148984   -0.025446  
     -3.580179  1.172877  9.176910     0.001517    0.000642   -0.002211  
      0.696246 -3.474968  7.743046    -0.031591    0.415533   -0.041525  
      0.750165  5.649720  6.698012    -0.018236   -0.015578   -0.000124  
      0.783209  1.234735  3.101821    -0.006529    0.001686   -0.003570  
      0.872864 -1.816218  9.847395     0.001516   -0.010558    0.354516  
      0.879211  1.556855  6.755919     0.307678   -0.164086    0.025756  
      1.468826 -4.918149  9.840393    -0.017666   -0.007346   -0.208526  
      1.815777 -1.113274  7.497320     0.044420    0.054400   -0.068806  
      1.864166 -0.431208  4.903998    -0.005450    0.000577    0.025901  
      1.884584 -5.806647  7.371634    -0.075098    0.137804    0.139013  
      2.018662 -1.262768 12.173895     0.123861    0.002019    0.061898  
      2.133962 -0.926645  2.363731     0.010018   -0.019431   -0.022417  
      3.391901  1.196360  3.442565     0.024253    0.003202    0.005021  
      3.696679  0.915100  6.665664     0.129574    0.092123   -0.004814  
      4.523905  3.418492  6.999210     0.005362   -0.101319   -0.008563  
     -4.686787 -1.746852  8.198351    -0.065616   -0.010749   -0.056036  
     -1.931722 -0.218992  8.242230    -0.058269    0.042223    0.040424  
     -1.924725 -0.274092 11.388279     0.110774   -0.120623    0.043107  
     -0.744548  5.083034  6.421264    -0.006835    0.020858   -0.024704  
     -0.638839  2.012520  6.518935    -0.176232    0.078055   -0.058589  
     -0.599325  2.044698  3.386725    -0.029418   -0.020887   -0.069219  
      0.655481 -1.919733  8.242793    -0.086065   -0.139659   -0.114083  
      0.706618 -1.909577 11.450120     0.049188   -0.021807   -0.174371  
      0.885397 -4.968791  8.332744     0.082711   -0.197795    0.090324  
      2.059819  0.321838  3.370297    -0.003000    0.007109   -0.001162  
      4.926769  1.907993  6.495687    -0.112528   -0.001318    0.048835  
 
  19 f  =   32.035872 THz   201.287321 2PiTHz 1068.601669 cm-1   132.489662 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505     0.088953   -0.144227    0.028673  
     -3.229173  2.434061  9.317782    -0.000642   -0.013605   -0.001953  
      1.304352 -2.442628  4.678613    -0.000576   -0.002417   -0.000980  
      0.371867 -2.353792  5.205579     0.000070    0.002236   -0.002427  
      1.298274 -2.431126  3.602304    -0.000506    0.003591    0.001082  
      2.157684 -2.849093  5.190202     0.000015    0.002914    0.000984  
     -5.129782 -1.653363  9.764177     0.000049   -0.005945   -0.045438  
     -4.283291 -3.291702  7.867314     0.002069   -0.021877    0.004927  
     -3.419987 -0.781169  7.914442    -0.051619   -0.016509    0.001099  
     -1.796066  0.154280  9.826000    -0.003841    0.000836    0.032940  
     -1.749158  1.385612  2.466776    -0.165527   -0.013941   -0.125801  
     -1.709667  1.129522  7.372826    -0.061309   -0.089434    0.074331  
     -1.039995  1.901622  4.936797     0.006103   -0.002895    0.093549  
     -0.851118  3.569713  6.973285     0.000342    0.225388   -0.008913  
     -0.835055 -1.356524  7.852852     0.216317   -0.145861   -0.005419  
     -0.610196 -1.070060 11.907301    -0.095012    0.051446   -0.004685  
     -3.580179  1.172877  9.176910     0.003809    0.008096   -0.001293  
      0.696246 -3.474968  7.743046    -0.020824    0.222693   -0.017147  
      0.750165  5.649720  6.698012     0.123147    0.053338    0.006017  
      0.783209  1.234735  3.101821    -0.036429    0.028218   -0.003099  
      0.872864 -1.816218  9.847395    -0.005078   -0.006921    0.045626  
      0.879211  1.556855  6.755919    -0.503812    0.250288   -0.045253  
      1.468826 -4.918149  9.840393     0.003336   -0.005825   -0.085053  
      1.815777 -1.113274  7.497320     0.161911    0.175357   -0.158678  
      1.864166 -0.431208  4.903998     0.006773   -0.012999   -0.005087  
      1.884584 -5.806647  7.371634    -0.064733    0.113607    0.109430  
      2.018662 -1.262768 12.173895    -0.009197    0.001920   -0.007334  
      2.133962 -0.926645  2.363731    -0.053080    0.102668    0.105998  
      3.391901  1.196360  3.442565    -0.031978   -0.030202   -0.000723  
      3.696679  0.915100  6.665664    -0.004741   -0.025602    0.004662  
      4.523905  3.418492  6.999210     0.002103    0.023476    0.000174  
     -4.686787 -1.746852  8.198351     0.021873    0.013442    0.013630  
     -1.931722 -0.218992  8.242230    -0.041149    0.087775   -0.006083  
     -1.924725 -0.274092 11.388279     0.007003   -0.087969   -0.032479  
     -0.744548  5.083034  6.421264    -0.014495   -0.112361    0.005162  
     -0.638839  2.012520  6.518935     0.299285   -0.134827   -0.032535  
     -0.599325  2.044698  3.386725     0.077744    0.038789   -0.000147  
      0.655481 -1.919733  8.242793    -0.183265   -0.106398    0.022468  
      0.706618 -1.909577 11.450120     0.032582   -0.027391   -0.025125  
      0.885397 -4.968791  8.332744     0.066886   -0.106725    0.025110  
      2.059819  0.321838  3.370297     0.030358   -0.054433   -0.033518  
      4.926769  1.907993  6.495687     0.055656   -0.024657    0.063991  
 
  20 f  =   31.838588 THz   200.047747 2PiTHz 1062.020972 cm-1   131.673760 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505    -0.002074   -0.012196    0.004523  
     -3.229173  2.434061  9.317782    -0.000084   -0.008559   -0.001431  
      1.304352 -2.442628  4.678613    -0.001925   -0.000754   -0.000508  
      0.371867 -2.353792  5.205579     0.001019    0.002515    0.001937  
      1.298274 -2.431126  3.602304     0.002119    0.001212    0.000332  
      2.157684 -2.849093  5.190202    -0.000050    0.002211   -0.000489  
     -5.129782 -1.653363  9.764177     0.009722   -0.009527    0.545518  
     -4.283291 -3.291702  7.867314    -0.003981    0.457802   -0.027177  
     -3.419987 -0.781169  7.914442    -0.195419   -0.125714   -0.022706  
     -1.796066  0.154280  9.826000     0.000034    0.005028   -0.040795  
     -1.749158  1.385612  2.466776    -0.048846   -0.016979   -0.031509  
     -1.709667  1.129522  7.372826    -0.081418   -0.132685    0.126779  
     -1.039995  1.901622  4.936797     0.014627    0.004851   -0.151132  
     -0.851118  3.569713  6.973285     0.009339   -0.272097    0.008041  
     -0.835055 -1.356524  7.852852    -0.008949    0.011132    0.002603  
     -0.610196 -1.070060 11.907301     0.032616   -0.024367    0.002869  
     -3.580179  1.172877  9.176910     0.002267    0.007074    0.000455  
      0.696246 -3.474968  7.743046    -0.000371    0.009253    0.001391  
      0.750165  5.649720  6.698012     0.041568    0.029438   -0.013048  
      0.783209  1.234735  3.101821    -0.108588    0.058110   -0.003772  
      0.872864 -1.816218  9.847395    -0.001780   -0.001014   -0.028650  
      0.879211  1.556855  6.755919    -0.023711    0.023097    0.004535  
      1.468826 -4.918149  9.840393    -0.000709   -0.000985   -0.024813  
      1.815777 -1.113274  7.497320     0.017506    0.019022   -0.014575  
      1.864166 -0.431208  4.903998     0.004448   -0.003967   -0.008179  
      1.884584 -5.806647  7.371634     0.000842   -0.009452   -0.005547  
      2.018662 -1.262768 12.173895     0.064327   -0.003623    0.014964  
      2.133962 -0.926645  2.363731    -0.060128    0.134870    0.097156  
      3.391901  1.196360  3.442565    -0.014603   -0.016180   -0.001215  
      3.696679  0.915100  6.665664     0.015891    0.006232   -0.001157  
      4.523905  3.418492  6.999210    -0.005582    0.054494    0.001573  
     -4.686787 -1.746852  8.198351     0.121442   -0.104381   -0.215241  
     -1.931722 -0.218992  8.242230     0.091814    0.086487   -0.014909  
     -1.924725 -0.274092 11.388279    -0.024903   -0.000208    0.016184  
     -0.744548  5.083034  6.421264    -0.019809    0.084795   -0.255136  
     -0.638839  2.012520  6.518935     0.055273    0.106094    0.014012  
     -0.599325  2.044698  3.386725    -0.001111   -0.167381    0.110938  
      0.655481 -1.919733  8.242793    -0.005593   -0.012127    0.016639  
      0.706618 -1.909577 11.450120    -0.033899   -0.020914    0.004423  
      0.885397 -4.968791  8.332744     0.009244    0.002986    0.010875  
      2.059819  0.321838  3.370297     0.050341   -0.084514   -0.035631  
      4.926769  1.907993  6.495687     0.016857   -0.028583    0.018307  
 
  21 f  =   31.591337 THz   198.494227 2PiTHz 1053.773587 cm-1   130.651215 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505     0.003557   -0.013170    0.003107  
     -3.229173  2.434061  9.317782     0.000007   -0.016146   -0.004427  
      1.304352 -2.442628  4.678613     0.000330    0.003466   -0.001061  
      0.371867 -2.353792  5.205579    -0.000548   -0.001490   -0.000637  
      1.298274 -2.431126  3.602304    -0.000122   -0.000617   -0.001667  
      2.157684 -2.849093  5.190202    -0.000418   -0.000562   -0.000446  
     -5.129782 -1.653363  9.764177     0.008523    0.006302   -0.219047  
     -4.283291 -3.291702  7.867314    -0.005140    0.045477    0.014986  
     -3.419987 -0.781169  7.914442     0.118062    0.072270    0.006766  
     -1.796066  0.154280  9.826000     0.007722    0.006875    0.135713  
     -1.749158  1.385612  2.466776    -0.229858   -0.028482   -0.151784  
     -1.709667  1.129522  7.372826    -0.047178   -0.055393    0.067070  
     -1.039995  1.901622  4.936797     0.018071    0.014441   -0.305018  
     -0.851118  3.569713  6.973285     0.020751   -0.339075    0.041425  
     -0.835055 -1.356524  7.852852     0.137144   -0.093707   -0.004897  
     -0.610196 -1.070060 11.907301    -0.127939    0.101104   -0.003071  
     -3.580179  1.172877  9.176910     0.003327    0.012416   -0.000716  
      0.696246 -3.474968  7.743046     0.007964   -0.076353    0.009690  
      0.750165  5.649720  6.698012    -0.305497   -0.156338   -0.005258  
      0.783209  1.234735  3.101821    -0.030255    0.030922    0.012186  
      0.872864 -1.816218  9.847395     0.003778    0.000226    0.019888  
      0.879211  1.556855  6.755919    -0.013830    0.018798    0.009870  
      1.468826 -4.918149  9.840393    -0.013200   -0.000022   -0.344228  
      1.815777 -1.113274  7.497320     0.026502    0.035267   -0.028209  
      1.864166 -0.431208  4.903998     0.003211   -0.000483    0.018785  
      1.884584 -5.806647  7.371634     0.061787   -0.044987   -0.049208  
      2.018662 -1.262768 12.173895    -0.147960   -0.010721   -0.091320  
      2.133962 -0.926645  2.363731     0.068618   -0.098058   -0.092364  
      3.391901  1.196360  3.442565    -0.080344   -0.045590    0.003346  
      3.696679  0.915100  6.665664     0.001230   -0.008444    0.009005  
      4.523905  3.418492  6.999210     0.001274    0.056826    0.006207  
     -4.686787 -1.746852  8.198351     0.000215   -0.058831    0.114683  
     -1.931722 -0.218992  8.242230    -0.080224    0.043871   -0.054446  
     -1.924725 -0.274092 11.388279     0.127889    0.049875   -0.039396  
     -0.744548  5.083034  6.421264     0.108283    0.197364    0.072537  
     -0.638839  2.012520  6.518935     0.033787    0.114205    0.090006  
     -0.599325  2.044698  3.386725     0.061074    0.011323    0.181097  
      0.655481 -1.919733  8.242793    -0.071275    0.037980    0.001648  
      0.706618 -1.909577 11.450120     0.090978   -0.035149    0.014213  
      0.885397 -4.968791  8.332744     0.030517    0.060578    0.149284  
      2.059819  0.321838  3.370297     0.038528    0.061709    0.035811  
      4.926769  1.907993  6.495687     0.044290   -0.040611    0.145696  
 
  22 f  =   31.425303 THz   197.451003 2PiTHz 1048.235282 cm-1   129.964553 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505    -0.009798    0.013428   -0.000456  
     -3.229173  2.434061  9.317782    -0.001193   -0.037117   -0.006636  
      1.304352 -2.442628  4.678613    -0.001107   -0.000323   -0.000906  
      0.371867 -2.353792  5.205579     0.000683    0.003826    0.002006  
      1.298274 -2.431126  3.602304     0.002661    0.002548   -0.000303  
      2.157684 -2.849093  5.190202     0.000664    0.002858    0.001185  
     -5.129782 -1.653363  9.764177    -0.005938    0.018323    0.092710  
     -4.283291 -3.291702  7.867314     0.027211   -0.496838   -0.000307  
     -3.419987 -0.781169  7.914442    -0.252358   -0.116295   -0.009704  
     -1.796066  0.154280  9.826000    -0.000287    0.019597   -0.014353  
     -1.749158  1.385612  2.466776    -0.090106    0.002961   -0.076776  
     -1.709667  1.129522  7.372826    -0.162952   -0.266185    0.218991  
     -1.039995  1.901622  4.936797     0.002501    0.015547    0.202557  
     -0.851118  3.569713  6.973285     0.005735   -0.162001   -0.005959  
     -0.835055 -1.356524  7.852852     0.081348   -0.044590   -0.004217  
     -0.610196 -1.070060 11.907301     0.152516   -0.097739    0.004363  
     -3.580179  1.172877  9.176910     0.010196    0.021782    0.000691  
      0.696246 -3.474968  7.743046     0.000971   -0.076030    0.005663  
      0.750165  5.649720  6.698012    -0.013586    0.006942   -0.004302  
      0.783209  1.234735  3.101821     0.051336   -0.010280   -0.003045  
      0.872864 -1.816218  9.847395    -0.009767   -0.001879    0.035214  
      0.879211  1.556855  6.755919     0.059109   -0.022609   -0.002591  
      1.468826 -4.918149  9.840393    -0.012387    0.000321   -0.150889  
      1.815777 -1.113274  7.497320    -0.011549   -0.006591    0.006064  
      1.864166 -0.431208  4.903998    -0.001130    0.004272   -0.000622  
      1.884584 -5.806647  7.371634     0.056186   -0.100129   -0.091417  
      2.018662 -1.262768 12.173895     0.242878    0.029615    0.160504  
      2.133962 -0.926645  2.363731     0.018165   -0.037743   -0.046157  
      3.391901  1.196360  3.442565     0.004253    0.010428    0.001907  
      3.696679  0.915100  6.665664     0.004579    0.000097    0.002890  
      4.523905  3.418492  6.999210    -0.012045    0.083319    0.004198  
     -4.686787 -1.746852  8.198351    -0.032258    0.255521   -0.072699  
     -1.931722 -0.218992  8.242230     0.076902    0.168011   -0.048364  
     -1.924725 -0.274092 11.388279    -0.061299    0.067710    0.013394  
     -0.744548  5.083034  6.421264    -0.006813    0.068779   -0.039957  
     -0.638839  2.012520  6.518935     0.031721    0.131564   -0.117449  
     -0.599325  2.044698  3.386725     0.061984    0.186081   -0.081958  
      0.655481 -1.919733  8.242793    -0.021634    0.040745   -0.010262  
      0.706618 -1.909577 11.450120    -0.131077   -0.032287   -0.037459  
      0.885397 -4.968791  8.332744    -0.014369    0.056747    0.085349  
      2.059819  0.321838  3.370297    -0.022644    0.028894    0.014541  
      4.926769  1.907993  6.495687     0.019917   -0.038251    0.053666  
 
  23 f  =   31.195716 THz   196.008463 2PiTHz 1040.577072 cm-1   129.015056 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505    -0.000587    0.006788   -0.006277  
     -3.229173  2.434061  9.317782     0.000933   -0.040145   -0.004919  
      1.304352 -2.442628  4.678613    -0.000958    0.000712   -0.002800  
      0.371867 -2.353792  5.205579     0.000182   -0.000766    0.000794  
      1.298274 -2.431126  3.602304     0.001976    0.000751   -0.001443  
      2.157684 -2.849093  5.190202    -0.002060    0.001221    0.002685  
     -5.129782 -1.653363  9.764177     0.008876    0.000337   -0.089616  
     -4.283291 -3.291702  7.867314    -0.004192    0.101829   -0.007187  
     -3.419987 -0.781169  7.914442    -0.089771   -0.044689    0.004160  
     -1.796066  0.154280  9.826000     0.003265    0.012513    0.041131  
     -1.749158  1.385612  2.466776     0.260077    0.029877    0.178287  
     -1.709667  1.129522  7.372826    -0.153141   -0.230867    0.193218  
     -1.039995  1.901622  4.936797    -0.010403   -0.001631    0.230826  
     -0.851118  3.569713  6.973285     0.009849   -0.126945   -0.001471  
     -0.835055 -1.356524  7.852852     0.309424   -0.195976   -0.006749  
     -0.610196 -1.070060 11.907301    -0.162524    0.112065   -0.006608  
     -3.580179  1.172877  9.176910     0.008983    0.027916   -0.000305  
      0.696246 -3.474968  7.743046     0.005740   -0.212171    0.002550  
      0.750165  5.649720  6.698012    -0.072043   -0.042222    0.000375  
      0.783209  1.234735  3.101821     0.021374   -0.022048   -0.005894  
      0.872864 -1.816218  9.847395     0.005086    0.007222    0.003105  
      0.879211  1.556855  6.755919    -0.002326    0.008259   -0.008040  
      1.468826 -4.918149  9.840393     0.020529    0.010097    0.336217  
      1.815777 -1.113274  7.497320    -0.020582   -0.007963    0.013335  
      1.864166 -0.431208  4.903998    -0.000030    0.000623    0.006854  
      1.884584 -5.806647  7.371634    -0.018375    0.047545    0.026461  
      2.018662 -1.262768 12.173895    -0.223040   -0.012069   -0.153565  
      2.133962 -0.926645  2.363731     0.024259   -0.042035   -0.039531  
      3.391901  1.196360  3.442565    -0.029408   -0.009335   -0.006223  
      3.696679  0.915100  6.665664    -0.001239    0.010235   -0.009884  
      4.523905  3.418492  6.999210     0.016820   -0.137456   -0.013998  
     -4.686787 -1.746852  8.198351     0.114059   -0.028094    0.076284  
     -1.931722 -0.218992  8.242230    -0.051576    0.195144   -0.045544  
     -1.924725 -0.274092 11.388279     0.082367   -0.030189   -0.007392  
     -0.744548  5.083034  6.421264     0.024908    0.065469    0.027132  
     -0.638839  2.012520  6.518935     0.052441    0.098748   -0.115020  
     -0.599325  2.044698  3.386725    -0.077199   -0.070317   -0.148795  
      0.655481 -1.919733  8.242793    -0.100643    0.114497   -0.017582  
      0.706618 -1.909577 11.450120     0.129724    0.048012    0.017459  
      0.885397 -4.968791  8.332744    -0.041374    0.058762   -0.172893  
      2.059819  0.321838  3.370297     0.000977    0.037620    0.011443  
      4.926769  1.907993  6.495687    -0.063079    0.070221   -0.133472  
 
  24 f  =   31.166958 THz   195.827771 2PiTHz 1039.617808 cm-1   128.896123 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505     0.011180   -0.000342   -0.005637  
     -3.229173  2.434061  9.317782     0.000331   -0.009063   -0.002311  
      1.304352 -2.442628  4.678613     0.000175    0.000724   -0.000662  
      0.371867 -2.353792  5.205579    -0.000562   -0.001151   -0.001240  
      1.298274 -2.431126  3.602304     0.000154    0.000062   -0.000101  
      2.157684 -2.849093  5.190202    -0.000328   -0.000317   -0.000400  
     -5.129782 -1.653363  9.764177    -0.003854   -0.005019   -0.011619  
     -4.283291 -3.291702  7.867314    -0.007828    0.141961   -0.004335  
     -3.419987 -0.781169  7.914442     0.102303    0.061278   -0.002219  
     -1.796066  0.154280  9.826000    -0.013456    0.003289    0.152186  
     -1.749158  1.385612  2.466776     0.060311    0.024830    0.070301  
     -1.709667  1.129522  7.372826    -0.013325   -0.010087    0.003041  
     -1.039995  1.901622  4.936797    -0.004081   -0.004954    0.061698  
     -0.851118  3.569713  6.973285    -0.002709    0.021894   -0.002823  
     -0.835055 -1.356524  7.852852     0.104822   -0.077475   -0.011857  
     -0.610196 -1.070060 11.907301     0.292128   -0.162698   -0.003206  
     -3.580179  1.172877  9.176910     0.002387    0.004116    0.001422  
      0.696246 -3.474968  7.743046    -0.002682    0.003327    0.001684  
      0.750165  5.649720  6.698012     0.068579    0.051753   -0.001584  
      0.783209  1.234735  3.101821    -0.012300    0.003034   -0.001191  
      0.872864 -1.816218  9.847395    -0.006057    0.009471    0.055836  
      0.879211  1.556855  6.755919    -0.064636    0.034388   -0.008215  
      1.468826 -4.918149  9.840393    -0.029381    0.011828   -0.267525  
      1.815777 -1.113274  7.497320    -0.030763   -0.037509    0.023282  
      1.864166 -0.431208  4.903998     0.004931    0.002332   -0.003773  
      1.884584 -5.806647  7.371634     0.070235   -0.129064   -0.120012  
      2.018662 -1.262768 12.173895     0.041399    0.015677    0.027090  
      2.133962 -0.926645  2.363731    -0.000767    0.001545    0.003030  
      3.391901  1.196360  3.442565    -0.034420   -0.018557    0.005148  
      3.696679  0.915100  6.665664    -0.031377    0.003986    0.012103  
      4.523905  3.418492  6.999210     0.027943   -0.655121    0.016303  
     -4.686787 -1.746852  8.198351    -0.045762   -0.066126   -0.014742  
     -1.931722 -0.218992  8.242230    -0.066625    0.015479   -0.040120  
     -1.924725 -0.274092 11.388279    -0.113331    0.098257   -0.053439  
     -0.744548  5.083034  6.421264    -0.025842   -0.017860    0.003215  
     -0.638839  2.012520  6.518935     0.034347   -0.017858   -0.015986  
     -0.599325  2.044698  3.386725    -0.022558   -0.061404   -0.033911  
      0.655481 -1.919733  8.242793    -0.018899    0.036575   -0.028028  
      0.706618 -1.909577 11.450120    -0.091303    0.302695   -0.064943  
      0.885397 -4.968791  8.332744     0.002431    0.043251    0.146611  
      2.059819  0.321838  3.370297     0.012561    0.002100   -0.000121  
      4.926769  1.907993  6.495687    -0.066621    0.203886    0.113458  
 
  25 f  =   30.959752 THz   194.525860 2PiTHz 1032.706174 cm-1   128.039189 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505     0.004758    0.008794   -0.004951  
     -3.229173  2.434061  9.317782     0.000204   -0.003111    0.000045  
      1.304352 -2.442628  4.678613     0.000194    0.000997    0.000415  
      0.371867 -2.353792  5.205579    -0.001669   -0.003275   -0.001818  
      1.298274 -2.431126  3.602304    -0.001129   -0.001539   -0.000046  
      2.157684 -2.849093  5.190202    -0.000640   -0.001621    0.000482  
     -5.129782 -1.653363  9.764177    -0.014486   -0.003283    0.032966  
     -4.283291 -3.291702  7.867314    -0.015303    0.097736   -0.004585  
     -3.419987 -0.781169  7.914442     0.356371    0.227462   -0.009292  
     -1.796066  0.154280  9.826000    -0.009886   -0.021173    0.361596  
     -1.749158  1.385612  2.466776     0.017464   -0.008181   -0.000826  
     -1.709667  1.129522  7.372826    -0.010649    0.010534   -0.017228  
     -1.039995  1.901622  4.936797     0.000907    0.000181   -0.004402  
     -0.851118  3.569713  6.973285     0.002777   -0.041251    0.001232  
     -0.835055 -1.356524  7.852852     0.229229   -0.167545   -0.017345  
     -0.610196 -1.070060 11.907301     0.086495   -0.069817   -0.009362  
     -3.580179  1.172877  9.176910    -0.000706    0.001149   -0.001118  
      0.696246 -3.474968  7.743046    -0.000848   -0.093210   -0.007471  
      0.750165  5.649720  6.698012    -0.012332   -0.003202   -0.009838  
      0.783209  1.234735  3.101821    -0.013774    0.005410   -0.001382  
      0.872864 -1.816218  9.847395    -0.016800   -0.006198    0.063038  
      0.879211  1.556855  6.755919    -0.002892    0.005294   -0.000047  
      1.468826 -4.918149  9.840393     0.019553   -0.001486    0.218173  
      1.815777 -1.113274  7.497320    -0.024339   -0.019957    0.013905  
      1.864166 -0.431208  4.903998     0.000075   -0.000171   -0.005111  
      1.884584 -5.806647  7.371634    -0.029097    0.054679    0.024099  
      2.018662 -1.262768 12.173895     0.387172   -0.000011    0.266009  
      2.133962 -0.926645  2.363731    -0.008365    0.025211    0.019169  
      3.391901  1.196360  3.442565    -0.018166   -0.010216   -0.006773  
      3.696679  0.915100  6.665664     0.010821   -0.000789   -0.008706  
      4.523905  3.418492  6.999210    -0.019800    0.228274   -0.014505  
     -4.686787 -1.746852  8.198351    -0.257732   -0.082433   -0.103098  
     -1.931722 -0.218992  8.242230    -0.193847    0.006560   -0.102195  
     -1.924725 -0.274092 11.388279    -0.019935    0.039683   -0.163508  
     -0.744548  5.083034  6.421264     0.005709    0.014021   -0.017096  
     -0.638839  2.012520  6.518935    -0.008719    0.002487    0.008562  
     -0.599325  2.044698  3.386725    -0.008888   -0.037091    0.005877  
      0.655481 -1.919733  8.242793    -0.075304    0.071811   -0.035313  
      0.706618 -1.909577 11.450120    -0.153452   -0.120776   -0.062628  
      0.885397 -4.968791  8.332744    -0.018683    0.016919   -0.107148  
      2.059819  0.321838  3.370297     0.015410   -0.009695   -0.005292  
      4.926769  1.907993  6.495687     0.022168   -0.064720   -0.079069  
 
  26 f  =   30.757086 THz   193.252472 2PiTHz 1025.945960 cm-1   127.201030 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505     0.000361   -0.006342    0.000492  
     -3.229173  2.434061  9.317782    -0.001715    0.034915    0.000104  
      1.304352 -2.442628  4.678613    -0.001049   -0.001249    0.002193  
      0.371867 -2.353792  5.205579    -0.000369   -0.001701    0.000890  
      1.298274 -2.431126  3.602304     0.000590   -0.008179    0.001660  
      2.157684 -2.849093  5.190202     0.000476   -0.003606   -0.004476  
     -5.129782 -1.653363  9.764177     0.007410    0.003606   -0.035892  
     -4.283291 -3.291702  7.867314     0.003406   -0.041308    0.000062  
     -3.419987 -0.781169  7.914442    -0.064788   -0.052526   -0.016492  
     -1.796066  0.154280  9.826000     0.023000   -0.042710    0.594446  
     -1.749158  1.385612  2.466776     0.050759    0.008542    0.034961  
     -1.709667  1.129522  7.372826    -0.075074   -0.154341    0.094669  
     -1.039995  1.901622  4.936797    -0.000806    0.004437    0.070879  
     -0.851118  3.569713  6.973285     0.012227   -0.102961    0.000533  
     -0.835055 -1.356524  7.852852    -0.361533    0.235710   -0.006477  
     -0.610196 -1.070060 11.907301     0.008994    0.000620   -0.012310  
     -3.580179  1.172877  9.176910    -0.012506   -0.007863    0.001502  
      0.696246 -3.474968  7.743046    -0.001003    0.266995   -0.016960  
      0.750165  5.649720  6.698012    -0.084301   -0.045396   -0.014479  
      0.783209  1.234735  3.101821     0.017258   -0.012388   -0.001751  
      0.872864 -1.816218  9.847395     0.006096   -0.001738   -0.057892  
      0.879211  1.556855  6.755919    -0.009690    0.011225   -0.003532  
      1.468826 -4.918149  9.840393     0.007433   -0.008496    0.049536  
      1.815777 -1.113274  7.497320     0.022983    0.000030   -0.007535  
      1.864166 -0.431208  4.903998    -0.000849   -0.002139    0.003725  
      1.884584 -5.806647  7.371634    -0.086453    0.169205    0.134042  
      2.018662 -1.262768 12.173895    -0.065693    0.001439   -0.039390  
      2.133962 -0.926645  2.363731     0.009293   -0.004387   -0.008116  
      3.391901  1.196360  3.442565     0.016071   -0.004505   -0.000781  
      3.696679  0.915100  6.665664    -0.002075    0.000875   -0.000071  
      4.523905  3.418492  6.999210     0.003134   -0.067358    0.002972  
     -4.686787 -1.746852  8.198351     0.036421    0.024833    0.025716  
     -1.931722 -0.218992  8.242230     0.135498   -0.072683   -0.248807  
     -1.924725 -0.274092 11.388279     0.045426    0.008290   -0.267738  
     -0.744548  5.083034  6.421264     0.027503    0.050259    0.005985  
     -0.638839  2.012520  6.518935     0.034952    0.062167   -0.044808  
     -0.599325  2.044698  3.386725    -0.011736    0.008535   -0.042176  
      0.655481 -1.919733  8.242793     0.120295   -0.140880    0.029947  
      0.706618 -1.909577 11.450120     0.028867    0.029027    0.019028  
      0.885397 -4.968791  8.332744     0.043767   -0.135089   -0.033297  
      2.059819  0.321838  3.370297    -0.009851    0.008956   -0.001124  
      4.926769  1.907993  6.495687    -0.014597    0.028515   -0.022015  
 
  27 f  =   24.752118 THz   155.522147 2PiTHz  825.641800 cm-1   102.366491 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505    -0.032578   -0.058874    0.021262  
     -3.229173  2.434061  9.317782     0.064353   -0.587566   -0.027231  
      1.304352 -2.442628  4.678613    -0.155279   -0.052732   -0.165637  
      0.371867 -2.353792  5.205579     0.160065    0.182047    0.327455  
      1.298274 -2.431126  3.602304     0.297312    0.210197   -0.095017  
      2.157684 -2.849093  5.190202    -0.071113    0.177986    0.069360  
     -5.129782 -1.653363  9.764177     0.010714   -0.016130    0.008439  
     -4.283291 -3.291702  7.867314     0.020501    0.012068   -0.016361  
     -3.419987 -0.781169  7.914442     0.023515   -0.014184    0.013606  
     -1.796066  0.154280  9.826000    -0.058150    0.052901    0.009790  
     -1.749158  1.385612  2.466776    -0.013438    0.049895    0.004648  
     -1.709667  1.129522  7.372826    -0.018407    0.047839    0.023217  
     -1.039995  1.901622  4.936797     0.010255    0.015337   -0.008883  
     -0.851118  3.569713  6.973285    -0.003234    0.030180    0.022200  
     -0.835055 -1.356524  7.852852    -0.068862    0.005268   -0.029501  
     -0.610196 -1.070060 11.907301    -0.024149   -0.005430    0.026070  
     -3.580179  1.172877  9.176910     0.076573    0.226516    0.009019  
      0.696246 -3.474968  7.743046    -0.016162    0.001253   -0.048563  
      0.750165  5.649720  6.698012     0.005321   -0.026093    0.007863  
      0.783209  1.234735  3.101821     0.033255    0.009436    0.016024  
      0.872864 -1.816218  9.847395    -0.011454   -0.011538   -0.004532  
      0.879211  1.556855  6.755919     0.001860    0.013098   -0.008467  
      1.468826 -4.918149  9.840393    -0.034007    0.002206    0.009912  
      1.815777 -1.113274  7.497320    -0.029211    0.008656   -0.012869  
      1.864166 -0.431208  4.903998    -0.003017   -0.046390    0.126440  
      1.884584 -5.806647  7.371634    -0.019943   -0.000088   -0.016183  
      2.018662 -1.262768 12.173895    -0.002139   -0.047058    0.013454  
      2.133962 -0.926645  2.363731     0.085237    0.009973    0.000374  
      3.391901  1.196360  3.442565    -0.045043   -0.004904    0.009056  
      3.696679  0.915100  6.665664     0.015259    0.015357   -0.006076  
      4.523905  3.418492  6.999210    -0.025121    0.005124    0.026481  
     -4.686787 -1.746852  8.198351    -0.009550    0.093425   -0.038263  
     -1.931722 -0.218992  8.242230    -0.068816    0.032952    0.035579  
     -1.924725 -0.274092 11.388279     0.013574    0.060582   -0.052734  
     -0.744548  5.083034  6.421264    -0.114966    0.078981    0.069709  
     -0.638839  2.012520  6.518935    -0.016252   -0.068998   -0.001294  
     -0.599325  2.044698  3.386725    -0.057994   -0.074063   -0.012076  
      0.655481 -1.919733  8.242793     0.096927    0.034390    0.017447  
      0.706618 -1.909577 11.450120     0.059651    0.039740   -0.017845  
      0.885397 -4.968791  8.332744     0.069415   -0.026418    0.028512  
      2.059819  0.321838  3.370297    -0.017868   -0.086625   -0.139363  
      4.926769  1.907993  6.495687     0.078834   -0.045389   -0.015235  
 
  28 f  =   24.365443 THz   153.092593 2PiTHz  812.743695 cm-1   100.767330 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505    -0.016489    0.090992   -0.017761  
     -3.229173  2.434061  9.317782     0.053017   -0.413126   -0.031109  
      1.304352 -2.442628  4.678613     0.081804   -0.085599    0.123662  
      0.371867 -2.353792  5.205579    -0.124604    0.131677   -0.246644  
      1.298274 -2.431126  3.602304    -0.183367    0.125568    0.067570  
      2.157684 -2.849093  5.190202     0.144760    0.025622   -0.027274  
     -5.129782 -1.653363  9.764177    -0.017876    0.008100   -0.015763  
     -4.283291 -3.291702  7.867314    -0.055425    0.017543    0.012779  
     -3.419987 -0.781169  7.914442    -0.009273    0.026171   -0.018062  
     -1.796066  0.154280  9.826000    -0.041110    0.069768    0.007805  
     -1.749158  1.385612  2.466776     0.023415   -0.154873    0.004548  
     -1.709667  1.129522  7.372826    -0.071658    0.070315    0.017815  
     -1.039995  1.901622  4.936797    -0.021411   -0.013303    0.013154  
     -0.851118  3.569713  6.973285    -0.065175    0.010519    0.066645  
     -0.835055 -1.356524  7.852852    -0.036559    0.023527   -0.034283  
     -0.610196 -1.070060 11.907301     0.011997    0.040555    0.058063  
     -3.580179  1.172877  9.176910     0.066280    0.194591    0.001259  
      0.696246 -3.474968  7.743046     0.015410    0.001829   -0.099226  
      0.750165  5.649720  6.698012     0.003576    0.038511    0.001906  
      0.783209  1.234735  3.101821    -0.041277   -0.030323   -0.015695  
      0.872864 -1.816218  9.847395     0.005044    0.007725   -0.002202  
      0.879211  1.556855  6.755919     0.020166   -0.034714    0.005286  
      1.468826 -4.918149  9.840393    -0.005833   -0.023542    0.024819  
      1.815777 -1.113274  7.497320     0.027455   -0.043833   -0.001564  
      1.864166 -0.431208  4.903998    -0.005894   -0.036045   -0.084190  
      1.884584 -5.806647  7.371634     0.065218    0.048669   -0.021892  
      2.018662 -1.262768 12.173895     0.015220    0.128601   -0.000884  
      2.133962 -0.926645  2.363731    -0.116768   -0.035666    0.016718  
      3.391901  1.196360  3.442565     0.036908   -0.003155   -0.022681  
      3.696679  0.915100  6.665664     0.005002   -0.030452    0.019006  
      4.523905  3.418492  6.999210     0.039810   -0.004966   -0.009318  
     -4.686787 -1.746852  8.198351     0.149178   -0.110425    0.121461  
     -1.931722 -0.218992  8.242230    -0.036525   -0.067348    0.094538  
     -1.924725 -0.274092 11.388279    -0.089095   -0.125972   -0.121440  
     -0.744548  5.083034  6.421264     0.186376   -0.005756   -0.140090  
     -0.638839  2.012520  6.518935     0.075521   -0.024974   -0.078143  
     -0.599325  2.044698  3.386725     0.162785    0.130775    0.097625  
      0.655481 -1.919733  8.242793    -0.016702    0.028908    0.146648  
      0.706618 -1.909577 11.450120    -0.099893   -0.153850   -0.152926  
      0.885397 -4.968791  8.332744    -0.111675   -0.023948    0.155234  
      2.059819  0.321838  3.370297     0.022536    0.145693    0.110157  
      4.926769  1.907993  6.495687    -0.145870    0.143489   -0.151403  
 
  29 f  =   24.316198 THz   152.783180 2PiTHz  811.101067 cm-1   100.563670 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505    -0.021995   -0.084954    0.032914  
     -3.229173  2.434061  9.317782     0.022642   -0.120000   -0.013875  
      1.304352 -2.442628  4.678613     0.278790   -0.082670    0.022790  
      0.371867 -2.353792  5.205579    -0.041553    0.025769   -0.333757  
      1.298274 -2.431126  3.602304    -0.531510    0.128402    0.020250  
      2.157684 -2.849093  5.190202     0.022105   -0.034035    0.246300  
     -5.129782 -1.653363  9.764177     0.049024   -0.033729   -0.024685  
     -4.283291 -3.291702  7.867314     0.082686    0.000042   -0.065459  
     -3.419987 -0.781169  7.914442     0.025858   -0.037155    0.004495  
     -1.796066  0.154280  9.826000    -0.013200   -0.016419   -0.000442  
     -1.749158  1.385612  2.466776    -0.022290    0.140993   -0.009723  
     -1.709667  1.129522  7.372826     0.025151   -0.001101    0.020827  
     -1.039995  1.901622  4.936797     0.049078    0.036183    0.001073  
     -0.851118  3.569713  6.973285    -0.005663    0.014950    0.073810  
     -0.835055 -1.356524  7.852852    -0.039528   -0.028005   -0.030536  
     -0.610196 -1.070060 11.907301    -0.032377   -0.023838    0.019024  
     -3.580179  1.172877  9.176910     0.009795    0.075058    0.008514  
      0.696246 -3.474968  7.743046    -0.035010   -0.004890   -0.017382  
      0.750165  5.649720  6.698012     0.025530   -0.023621    0.021768  
      0.783209  1.234735  3.101821     0.025570    0.045028   -0.000587  
      0.872864 -1.816218  9.847395    -0.030041   -0.021002    0.001474  
      0.879211  1.556855  6.755919     0.016213    0.030458    0.008875  
      1.468826 -4.918149  9.840393    -0.041927    0.011942    0.007071  
      1.815777 -1.113274  7.497320    -0.027606    0.046935   -0.019982  
      1.864166 -0.431208  4.903998     0.006616    0.050509   -0.026372  
      1.884584 -5.806647  7.371634    -0.048677   -0.032435    0.001659  
      2.018662 -1.262768 12.173895    -0.006325   -0.112571    0.012974  
      2.133962 -0.926645  2.363731     0.067192   -0.008301    0.018216  
      3.391901  1.196360  3.442565    -0.023690    0.010083    0.009590  
      3.696679  0.915100  6.665664    -0.000405    0.029493   -0.007577  
      4.523905  3.418492  6.999210    -0.054589    0.003191    0.053376  
     -4.686787 -1.746852  8.198351    -0.134406    0.185701    0.024722  
     -1.931722 -0.218992  8.242230    -0.029113    0.091951   -0.002753  
     -1.924725 -0.274092 11.388279    -0.001867    0.104851    0.005209  
     -0.744548  5.083034  6.421264    -0.089140    0.117559   -0.054986  
     -0.638839  2.012520  6.518935    -0.063798   -0.119037   -0.048046  
     -0.599325  2.044698  3.386725    -0.164667   -0.199317    0.002880  
      0.655481 -1.919733  8.242793     0.103145    0.026848    0.031702  
      0.706618 -1.909577 11.450120     0.133260    0.127747   -0.014936  
      0.885397 -4.968791  8.332744     0.112818   -0.029343   -0.025405  
      2.059819  0.321838  3.370297    -0.034360   -0.106529   -0.020914  
      4.926769  1.907993  6.495687     0.171598   -0.138449    0.041113  
 
  30 f  =   24.135321 THz   151.646691 2PiTHz  805.067635 cm-1    99.815620 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505    -0.020777   -0.058175    0.032713  
     -3.229173  2.434061  9.317782     0.001379   -0.062176   -0.012836  
      1.304352 -2.442628  4.678613    -0.167399    0.020123    0.296150  
      0.371867 -2.353792  5.205579    -0.280429    0.029634   -0.176922  
      1.298274 -2.431126  3.602304     0.298159   -0.094712    0.161769  
      2.157684 -2.849093  5.190202     0.270950   -0.048335   -0.489869  
     -5.129782 -1.653363  9.764177    -0.008880   -0.004880   -0.009840  
     -4.283291 -3.291702  7.867314     0.039741    0.006900   -0.015805  
     -3.419987 -0.781169  7.914442     0.024373   -0.021180    0.011557  
     -1.796066  0.154280  9.826000    -0.007576   -0.009045   -0.005185  
     -1.749158  1.385612  2.466776    -0.038599    0.111534   -0.003692  
     -1.709667  1.129522  7.372826     0.008039   -0.005571   -0.002207  
     -1.039995  1.901622  4.936797     0.009761    0.011702    0.003653  
     -0.851118  3.569713  6.973285     0.007243   -0.020726   -0.037948  
     -0.835055 -1.356524  7.852852    -0.023790   -0.022247   -0.031020  
     -0.610196 -1.070060 11.907301    -0.021125   -0.021966    0.034808  
     -3.580179  1.172877  9.176910     0.009945    0.047988    0.006870  
      0.696246 -3.474968  7.743046    -0.025165   -0.012775   -0.092873  
      0.750165  5.649720  6.698012     0.010665    0.006700   -0.004245  
      0.783209  1.234735  3.101821    -0.001685    0.022651    0.000839  
      0.872864 -1.816218  9.847395    -0.037675   -0.027022    0.000273  
      0.879211  1.556855  6.755919     0.002954    0.017129   -0.003118  
      1.468826 -4.918149  9.840393    -0.069262    0.007576    0.026645  
      1.815777 -1.113274  7.497320    -0.004139    0.021765   -0.033443  
      1.864166 -0.431208  4.903998     0.021884    0.049475   -0.172347  
      1.884584 -5.806647  7.371634    -0.026752   -0.006810   -0.012435  
      2.018662 -1.262768 12.173895    -0.029359   -0.098111    0.022597  
      2.133962 -0.926645  2.363731    -0.016139   -0.003524   -0.021425  
      3.391901  1.196360  3.442565     0.012347    0.020714   -0.010272  
      3.696679  0.915100  6.665664    -0.003408    0.024599    0.006304  
      4.523905  3.418492  6.999210    -0.063560    0.006816    0.088318  
     -4.686787 -1.746852  8.198351    -0.071353    0.105586   -0.065882  
     -1.931722 -0.218992  8.242230    -0.020172    0.038629    0.015833  
     -1.924725 -0.274092 11.388279    -0.028124    0.050402   -0.006800  
     -0.744548  5.083034  6.421264     0.021918   -0.048801    0.040939  
     -0.638839  2.012520  6.518935    -0.029570    0.038538    0.046119  
     -0.599325  2.044698  3.386725    -0.100153   -0.115494   -0.061764  
      0.655481 -1.919733  8.242793     0.057721    0.094569    0.118257  
      0.706618 -1.909577 11.450120     0.136174    0.144316   -0.082281  
      0.885397 -4.968791  8.332744     0.063894   -0.087840    0.076839  
      2.059819  0.321838  3.370297    -0.000839   -0.026638    0.103400  
      4.926769  1.907993  6.495687     0.178810   -0.148426   -0.045222  
 
  31 f  =   23.680735 THz   148.790449 2PiTHz  789.904310 cm-1    97.935609 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505     0.070562    0.078013   -0.031598  
     -3.229173  2.434061  9.317782     0.017074   -0.125799   -0.005427  
      1.304352 -2.442628  4.678613    -0.064514    0.013368    0.035318  
      0.371867 -2.353792  5.205579    -0.025214   -0.008342    0.041137  
      1.298274 -2.431126  3.602304     0.094500   -0.050773    0.013106  
      2.157684 -2.849093  5.190202     0.012240   -0.018914   -0.079948  
     -5.129782 -1.653363  9.764177     0.052238   -0.035417   -0.020916  
     -4.283291 -3.291702  7.867314     0.097725   -0.005912   -0.118450  
     -3.419987 -0.781169  7.914442     0.020184   -0.023482   -0.008445  
     -1.796066  0.154280  9.826000     0.004447    0.046987    0.007926  
     -1.749158  1.385612  2.466776     0.026838    0.120357   -0.056843  
     -1.709667  1.129522  7.372826    -0.019885    0.047726    0.026735  
     -1.039995  1.901622  4.936797     0.079977    0.039134    0.017122  
     -0.851118  3.569713  6.973285    -0.035735    0.021259    0.104389  
     -0.835055 -1.356524  7.852852     0.007510    0.039648    0.035284  
     -0.610196 -1.070060 11.907301    -0.000054    0.023153   -0.037103  
     -3.580179  1.172877  9.176910     0.029538    0.084037    0.001393  
      0.696246 -3.474968  7.743046     0.058212    0.043986    0.153852  
      0.750165  5.649720  6.698012     0.003175    0.020021    0.005280  
      0.783209  1.234735  3.101821    -0.001291    0.014268   -0.040779  
      0.872864 -1.816218  9.847395     0.040591    0.017547    0.002470  
      0.879211  1.556855  6.755919     0.010271    0.003723    0.025627  
      1.468826 -4.918149  9.840393     0.189366    0.021054   -0.035757  
      1.815777 -1.113274  7.497320     0.040863   -0.011109    0.037986  
      1.864166 -0.431208  4.903998    -0.012591   -0.008826   -0.096698  
      1.884584 -5.806647  7.371634     0.075968    0.000132    0.013898  
      2.018662 -1.262768 12.173895     0.038200   -0.041834   -0.022014  
      2.133962 -0.926645  2.363731    -0.115254   -0.043683    0.015192  
      3.391901  1.196360  3.442565     0.058244   -0.012530    0.013525  
      3.696679  0.915100  6.665664    -0.036312    0.000536   -0.029977  
      4.523905  3.418492  6.999210     0.044885   -0.010577   -0.089077  
     -4.686787 -1.746852  8.198351    -0.092882    0.213595    0.152830  
     -1.931722 -0.218992  8.242230    -0.032060   -0.064920   -0.007808  
     -1.924725 -0.274092 11.388279    -0.036062   -0.114392   -0.003687  
     -0.744548  5.083034  6.421264     0.129915    0.049220   -0.212178  
     -0.638839  2.012520  6.518935    -0.004374   -0.090947   -0.181735  
     -0.599325  2.044698  3.386725    -0.203272   -0.214241    0.117420  
      0.655481 -1.919733  8.242793    -0.086993   -0.204147   -0.165576  
      0.706618 -1.909577 11.450120    -0.036715   -0.016946    0.162902  
      0.885397 -4.968791  8.332744    -0.276890    0.118942   -0.250125  
      2.059819  0.321838  3.370297     0.125587    0.119932    0.135293  
      4.926769  1.907993  6.495687    -0.047045   -0.037846    0.344486  
 
  32 f  =   23.534786 THz   147.873424 2PiTHz  785.035971 cm-1    97.332012 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505    -0.001193   -0.033655    0.020634  
     -3.229173  2.434061  9.317782    -0.007761   -0.047925    0.016179  
      1.304352 -2.442628  4.678613    -0.025857   -0.042978    0.141646  
      0.371867 -2.353792  5.205579    -0.144024    0.077194   -0.167464  
      1.298274 -2.431126  3.602304     0.056791    0.094862    0.082942  
      2.157684 -2.849093  5.190202     0.167804    0.025593   -0.182630  
     -5.129782 -1.653363  9.764177     0.055034   -0.004985    0.000191  
     -4.283291 -3.291702  7.867314    -0.021087   -0.003051    0.024576  
     -3.419987 -0.781169  7.914442    -0.023399    0.019690   -0.024444  
     -1.796066  0.154280  9.826000    -0.014544   -0.051933   -0.002735  
     -1.749158  1.385612  2.466776     0.045079   -0.107900   -0.017124  
     -1.709667  1.129522  7.372826     0.022994   -0.007851    0.005635  
     -1.039995  1.901622  4.936797     0.032682    0.001793    0.006970  
     -0.851118  3.569713  6.973285     0.024498    0.017295    0.050267  
     -0.835055 -1.356524  7.852852    -0.001730   -0.010615    0.003516  
     -0.610196 -1.070060 11.907301     0.005864   -0.003055    0.010360  
     -3.580179  1.172877  9.176910    -0.002366   -0.004341   -0.006696  
      0.696246 -3.474968  7.743046    -0.009604    0.012859    0.092986  
      0.750165  5.649720  6.698012     0.021592   -0.065036    0.038121  
      0.783209  1.234735  3.101821     0.027887    0.007825   -0.012703  
      0.872864 -1.816218  9.847395     0.015893    0.030009    0.002010  
      0.879211  1.556855  6.755919     0.005204    0.023614    0.002789  
      1.468826 -4.918149  9.840393     0.077215   -0.011922   -0.037513  
      1.815777 -1.113274  7.497320    -0.014581    0.021438    0.007596  
      1.864166 -0.431208  4.903998     0.014015    0.035012    0.022787  
      1.884584 -5.806647  7.371634    -0.105243   -0.089249    0.033300  
      2.018662 -1.262768 12.173895     0.022227    0.114410   -0.025592  
      2.133962 -0.926645  2.363731     0.194160    0.020930   -0.002953  
      3.391901  1.196360  3.442565    -0.045757    0.001662    0.035968  
      3.696679  0.915100  6.665664     0.018964   -0.027261   -0.025109  
      4.523905  3.418492  6.999210     0.075682   -0.014440   -0.145824  
     -4.686787 -1.746852  8.198351     0.018778   -0.147711    0.078934  
     -1.931722 -0.218992  8.242230     0.048459    0.083584    0.004765  
     -1.924725 -0.274092 11.388279     0.052198    0.273613    0.039321  
     -0.744548  5.083034  6.421264    -0.301866    0.160751    0.026573  
     -0.638839  2.012520  6.518935    -0.052178   -0.119926   -0.054302  
     -0.599325  2.044698  3.386725    -0.018756    0.163045    0.080081  
      0.655481 -1.919733  8.242793     0.025058   -0.075351   -0.101305  
      0.706618 -1.909577 11.450120    -0.054327   -0.260478    0.079659  
      0.885397 -4.968791  8.332744     0.163874    0.041927   -0.257250  
      2.059819  0.321838  3.370297    -0.035891   -0.256121   -0.136186  
      4.926769  1.907993  6.495687    -0.166072    0.236288    0.176133  
 
  33 f  =   23.335374 THz   146.620478 2PiTHz  778.384286 cm-1    96.507308 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505    -0.027198    0.108463   -0.039475  
     -3.229173  2.434061  9.317782    -0.052643    0.162674    0.015994  
      1.304352 -2.442628  4.678613    -0.044045   -0.011950    0.021166  
      0.371867 -2.353792  5.205579    -0.016558    0.066704    0.003684  
      1.298274 -2.431126  3.602304     0.094994    0.065005    0.014187  
      2.157684 -2.849093  5.190202     0.064286    0.076222   -0.071274  
     -5.129782 -1.653363  9.764177     0.118444   -0.045346   -0.003313  
     -4.283291 -3.291702  7.867314     0.042756   -0.022601   -0.092429  
     -3.419987 -0.781169  7.914442    -0.003570    0.024742   -0.034518  
     -1.796066  0.154280  9.826000    -0.015638    0.032233    0.014736  
     -1.749158  1.385612  2.466776     0.013471   -0.008745    0.008564  
     -1.709667  1.129522  7.372826    -0.028850    0.022576    0.020189  
     -1.039995  1.901622  4.936797     0.051143    0.035928    0.011572  
     -0.851118  3.569713  6.973285    -0.013588    0.042653    0.145981  
     -0.835055 -1.356524  7.852852     0.041265    0.038281    0.058708  
     -0.610196 -1.070060 11.907301     0.006829   -0.017264   -0.127122  
     -3.580179  1.172877  9.176910    -0.004363   -0.135846   -0.012904  
      0.696246 -3.474968  7.743046     0.013095   -0.022595   -0.082651  
      0.750165  5.649720  6.698012     0.008749   -0.021543    0.033877  
      0.783209  1.234735  3.101821     0.024774    0.010128   -0.015746  
      0.872864 -1.816218  9.847395     0.035422   -0.012125    0.005683  
      0.879211  1.556855  6.755919     0.017205   -0.020805    0.015016  
      1.468826 -4.918149  9.840393    -0.099933    0.003465    0.037934  
      1.815777 -1.113274  7.497320     0.038293   -0.071493    0.010629  
      1.864166 -0.431208  4.903998    -0.005974   -0.076376    0.147460  
      1.884584 -5.806647  7.371634     0.000603    0.035964   -0.042039  
      2.018662 -1.262768 12.173895     0.023672    0.028698   -0.051819  
      2.133962 -0.926645  2.363731     0.082202   -0.000193    0.042091  
      3.391901  1.196360  3.442565    -0.031782   -0.005524   -0.021178  
      3.696679  0.915100  6.665664    -0.006237    0.006231    0.017832  
      4.523905  3.418492  6.999210    -0.017657    0.023041    0.081513  
     -4.686787 -1.746852  8.198351    -0.036849    0.053378    0.287278  
     -1.931722 -0.218992  8.242230     0.108742   -0.123126   -0.070127  
     -1.924725 -0.274092 11.388279     0.248775   -0.135774    0.079838  
     -0.744548  5.083034  6.421264    -0.191758    0.198284   -0.221759  
     -0.638839  2.012520  6.518935     0.061113   -0.191325   -0.220035  
     -0.599325  2.044698  3.386725    -0.009067   -0.077652    0.189136  
      0.655481 -1.919733  8.242793    -0.166329    0.105297    0.030307  
      0.706618 -1.909577 11.450120    -0.243350    0.182221   -0.016190  
      0.885397 -4.968791  8.332744     0.045651   -0.021001    0.222841  
      2.059819  0.321838  3.370297    -0.017472   -0.035092   -0.137764  
      4.926769  1.907993  6.495687     0.024637   -0.109937   -0.238540  
 
  34 f  =   23.304037 THz   146.423583 2PiTHz  777.339003 cm-1    96.377710 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505    -0.025267   -0.157471    0.057445  
     -3.229173  2.434061  9.317782     0.028230    0.051536   -0.012460  
      1.304352 -2.442628  4.678613    -0.046315    0.127947   -0.089566  
      0.371867 -2.353792  5.205579     0.097255   -0.216352    0.211950  
      1.298274 -2.431126  3.602304     0.077900   -0.230502   -0.056122  
      2.157684 -2.849093  5.190202    -0.193849   -0.150950    0.047167  
     -5.129782 -1.653363  9.764177     0.085251   -0.023495   -0.036327  
     -4.283291 -3.291702  7.867314     0.043191    0.007723   -0.059339  
     -3.419987 -0.781169  7.914442    -0.008359   -0.010332   -0.053713  
     -1.796066  0.154280  9.826000     0.007363   -0.075194   -0.014402  
     -1.749158  1.385612  2.466776     0.020185   -0.070215   -0.016747  
     -1.709667  1.129522  7.372826     0.039186   -0.006561    0.001872  
     -1.039995  1.901622  4.936797     0.086292    0.016685    0.034906  
     -0.851118  3.569713  6.973285     0.007868    0.006550    0.101989  
     -0.835055 -1.356524  7.852852    -0.035203   -0.069009   -0.064786  
     -0.610196 -1.070060 11.907301    -0.007510    0.001568    0.094203  
     -3.580179  1.172877  9.176910    -0.021304    0.061871    0.008669  
      0.696246 -3.474968  7.743046    -0.059015   -0.005722   -0.075612  
      0.750165  5.649720  6.698012     0.020871   -0.024105    0.051124  
      0.783209  1.234735  3.101821    -0.022018    0.012920   -0.041025  
      0.872864 -1.816218  9.847395    -0.043456   -0.009719   -0.015569  
      0.879211  1.556855  6.755919     0.011631    0.057379    0.034473  
      1.468826 -4.918149  9.840393    -0.066757   -0.015233    0.015846  
      1.815777 -1.113274  7.497320    -0.033084    0.078791   -0.035930  
      1.864166 -0.431208  4.903998     0.034926    0.138722   -0.279907  
      1.884584 -5.806647  7.371634    -0.040780   -0.031131    0.007913  
      2.018662 -1.262768 12.173895     0.013999    0.063402   -0.006809  
      2.133962 -0.926645  2.363731    -0.035489   -0.050744   -0.000509  
      3.391901  1.196360  3.442565     0.024384    0.033344   -0.006411  
      3.696679  0.915100  6.665664     0.018711   -0.013666    0.017692  
      4.523905  3.418492  6.999210     0.003600   -0.012995   -0.007691  
     -4.686787 -1.746852  8.198351    -0.067311   -0.018544    0.238485  
     -1.931722 -0.218992  8.242230     0.012637    0.152534    0.104893  
     -1.924725 -0.274092 11.388279    -0.076426    0.159454   -0.086876  
     -0.744548  5.083034  6.421264    -0.015316    0.052665   -0.248323  
     -0.638839  2.012520  6.518935    -0.115867   -0.114796   -0.161488  
     -0.599325  2.044698  3.386725    -0.043176    0.014496    0.185606  
      0.655481 -1.919733  8.242793     0.157800    0.112557    0.119984  
      0.706618 -1.909577 11.450120     0.054932   -0.143030   -0.140164  
      0.885397 -4.968791  8.332744     0.105855   -0.118610    0.066903  
      2.059819  0.321838  3.370297    -0.002404   -0.041184    0.225555  
      4.926769  1.907993  6.495687    -0.001605    0.130892   -0.099278  
 
  35 f  =   23.061953 THz   144.902523 2PiTHz  769.263941 cm-1    95.376530 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505     0.016270    0.158961   -0.059302  
     -3.229173  2.434061  9.317782    -0.045454    0.147921    0.023643  
      1.304352 -2.442628  4.678613    -0.018404   -0.037295   -0.017416  
      0.371867 -2.353792  5.205579     0.012134    0.064330    0.008569  
      1.298274 -2.431126  3.602304     0.036166    0.040032   -0.009952  
      2.157684 -2.849093  5.190202     0.036941    0.076439   -0.012748  
     -5.129782 -1.653363  9.764177     0.019865   -0.014759   -0.003300  
     -4.283291 -3.291702  7.867314     0.037243   -0.004753   -0.030613  
     -3.419987 -0.781169  7.914442    -0.025899    0.008115   -0.035485  
     -1.796066  0.154280  9.826000     0.022793   -0.075516   -0.023990  
     -1.749158  1.385612  2.466776     0.020581   -0.025885   -0.006343  
     -1.709667  1.129522  7.372826    -0.046000    0.006467   -0.011275  
     -1.039995  1.901622  4.936797     0.000877    0.014735    0.002592  
     -0.851118  3.569713  6.973285    -0.029454    0.023946    0.055125  
     -0.835055 -1.356524  7.852852     0.013567    0.020378    0.010235  
     -0.610196 -1.070060 11.907301    -0.010467   -0.003501    0.186000  
     -3.580179  1.172877  9.176910    -0.013408   -0.102193   -0.016542  
      0.696246 -3.474968  7.743046     0.023476   -0.041163   -0.086390  
      0.750165  5.649720  6.698012     0.002064   -0.034286   -0.013155  
      0.783209  1.234735  3.101821     0.014233   -0.021316   -0.005417  
      0.872864 -1.816218  9.847395    -0.037968   -0.013347    0.019552  
      0.879211  1.556855  6.755919     0.004588   -0.043484   -0.005635  
      1.468826 -4.918149  9.840393     0.069215    0.025343   -0.032337  
      1.815777 -1.113274  7.497320     0.037393   -0.094456   -0.015710  
      1.864166 -0.431208  4.903998    -0.041162   -0.146721    0.295790  
      1.884584 -5.806647  7.371634    -0.003135   -0.018061    0.033361  
      2.018662 -1.262768 12.173895    -0.024835   -0.093552    0.037536  
      2.133962 -0.926645  2.363731    -0.051152    0.008594    0.035757  
      3.391901  1.196360  3.442565    -0.011308    0.001164   -0.003291  
      3.696679  0.915100  6.665664    -0.011240   -0.007693   -0.007334  
      4.523905  3.418492  6.999210    -0.017921   -0.017583   -0.003831  
     -4.686787 -1.746852  8.198351    -0.222825    0.049621   -0.061670  
     -1.931722 -0.218992  8.242230     0.166374   -0.047251    0.106773  
     -1.924725 -0.274092 11.388279    -0.322094    0.221288   -0.084646  
     -0.744548  5.083034  6.421264     0.102311    0.096855   -0.028061  
     -0.638839  2.012520  6.518935     0.095824   -0.073132   -0.101006  
     -0.599325  2.044698  3.386725     0.041635   -0.055515    0.088120  
      0.655481 -1.919733  8.242793    -0.133186    0.157170    0.160439  
      0.706618 -1.909577 11.450120     0.399649   -0.107704   -0.115915  
      0.885397 -4.968791  8.332744    -0.039934   -0.222947   -0.081943  
      2.059819  0.321838  3.370297     0.075559    0.156844   -0.165695  
      4.926769  1.907993  6.495687    -0.121538    0.027769    0.058991  
 
  36 f  =   22.846361 THz   143.547919 2PiTHz  762.072568 cm-1    94.484914 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505     0.048883   -0.133515    0.039164  
     -3.229173  2.434061  9.317782    -0.022200    0.062047   -0.004783  
      1.304352 -2.442628  4.678613     0.014690   -0.010418   -0.011121  
      0.371867 -2.353792  5.205579     0.015244    0.043698   -0.002661  
      1.298274 -2.431126  3.602304    -0.007223    0.054944   -0.003819  
      2.157684 -2.849093  5.190202     0.015930    0.049305    0.026864  
     -5.129782 -1.653363  9.764177    -0.076820    0.019814    0.023143  
     -4.283291 -3.291702  7.867314    -0.025156   -0.012300    0.058082  
     -3.419987 -0.781169  7.914442     0.001088    0.012772    0.039160  
     -1.796066  0.154280  9.826000     0.023178    0.056033    0.010800  
     -1.749158  1.385612  2.466776     0.002760    0.052171   -0.037731  
     -1.709667  1.129522  7.372826     0.067804   -0.024858    0.028979  
     -1.039995  1.901622  4.936797     0.099295    0.007372    0.002835  
     -0.851118  3.569713  6.973285    -0.001948    0.020021    0.028640  
     -0.835055 -1.356524  7.852852    -0.015010   -0.011993    0.002555  
     -0.610196 -1.070060 11.907301     0.015517    0.025694   -0.015839  
     -3.580179  1.172877  9.176910    -0.008407   -0.061932    0.007478  
      0.696246 -3.474968  7.743046    -0.003135   -0.013385   -0.111247  
      0.750165  5.649720  6.698012    -0.003618    0.019813   -0.062151  
      0.783209  1.234735  3.101821     0.060798   -0.024543   -0.102788  
      0.872864 -1.816218  9.847395    -0.014043   -0.019277   -0.003412  
      0.879211  1.556855  6.755919    -0.002173    0.057741    0.016301  
      1.468826 -4.918149  9.840393     0.060685    0.029753    0.018844  
      1.815777 -1.113274  7.497320    -0.033169    0.039909   -0.044816  
      1.864166 -0.431208  4.903998    -0.077520   -0.011086    0.033219  
      1.884584 -5.806647  7.371634     0.058929    0.035428   -0.036842  
      2.018662 -1.262768 12.173895    -0.012525    0.091764    0.008232  
      2.133962 -0.926645  2.363731    -0.007490   -0.013247   -0.042883  
      3.391901  1.196360  3.442565     0.025894    0.055129   -0.016686  
      3.696679  0.915100  6.665664     0.005413    0.027260   -0.008479  
      4.523905  3.418492  6.999210    -0.003817   -0.013806   -0.001195  
     -4.686787 -1.746852  8.198351     0.173883   -0.149596   -0.087460  
     -1.931722 -0.218992  8.242230    -0.038774    0.015282   -0.162624  
     -1.924725 -0.274092 11.388279    -0.076496   -0.134587    0.123727  
     -0.744548  5.083034  6.421264     0.064269    0.153139    0.155895  
     -0.638839  2.012520  6.518935    -0.137930   -0.101981   -0.085070  
     -0.599325  2.044698  3.386725    -0.387262    0.251584    0.051926  
      0.655481 -1.919733  8.242793     0.063296    0.196322    0.095316  
      0.706618 -1.909577 11.450120    -0.093832   -0.015418   -0.105220  
      0.885397 -4.968791  8.332744    -0.231280   -0.242481    0.018236  
      2.059819  0.321838  3.370297     0.434597   -0.133342   -0.007926  
      4.926769  1.907993  6.495687     0.075647   -0.050036    0.123893  
 
  37 f  =   22.824505 THz   143.410596 2PiTHz  761.343546 cm-1    94.394527 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505    -0.144838    0.098065   -0.014609  
     -3.229173  2.434061  9.317782     0.011935   -0.032867    0.001610  
      1.304352 -2.442628  4.678613     0.005957   -0.012425   -0.025870  
      0.371867 -2.353792  5.205579     0.025543    0.019530    0.022400  
      1.298274 -2.431126  3.602304    -0.017716    0.003194   -0.015148  
      2.157684 -2.849093  5.190202    -0.015788    0.017543    0.038290  
     -5.129782 -1.653363  9.764177     0.082876    0.000465    0.010927  
     -4.283291 -3.291702  7.867314    -0.014538   -0.028434    0.026985  
     -3.419987 -0.781169  7.914442    -0.011810    0.055542   -0.063499  
     -1.796066  0.154280  9.826000    -0.035319   -0.028722    0.016309  
     -1.749158  1.385612  2.466776    -0.044727    0.185319    0.014523  
     -1.709667  1.129522  7.372826    -0.059585   -0.000439   -0.033727  
     -1.039995  1.901622  4.936797    -0.104458   -0.035592   -0.053486  
     -0.851118  3.569713  6.973285     0.002090   -0.006494   -0.042863  
     -0.835055 -1.356524  7.852852    -0.005277    0.008477   -0.000426  
     -0.610196 -1.070060 11.907301    -0.029135    0.008473   -0.000537  
     -3.580179  1.172877  9.176910     0.007537    0.003990   -0.012364  
      0.696246 -3.474968  7.743046     0.003902   -0.001238   -0.063602  
      0.750165  5.649720  6.698012     0.010683   -0.030509    0.057225  
      0.783209  1.234735  3.101821    -0.026633    0.016706    0.033256  
      0.872864 -1.816218  9.847395     0.012128   -0.020204   -0.016379  
      0.879211  1.556855  6.755919     0.007883   -0.077584   -0.046553  
      1.468826 -4.918149  9.840393     0.050108    0.028035   -0.002843  
      1.815777 -1.113274  7.497320     0.035140   -0.057528   -0.005965  
      1.864166 -0.431208  4.903998    -0.005683   -0.040828    0.012903  
      1.884584 -5.806647  7.371634    -0.055110   -0.074008   -0.014898  
      2.018662 -1.262768 12.173895     0.027963    0.157480   -0.034429  
      2.133962 -0.926645  2.363731    -0.038372   -0.016556    0.009755  
      3.391901  1.196360  3.442565     0.013837    0.004726    0.005323  
      3.696679  0.915100  6.665664     0.039349    0.010893   -0.021174  
      4.523905  3.418492  6.999210     0.004343   -0.009224   -0.012498  
     -4.686787 -1.746852  8.198351     0.063337   -0.132208    0.290575  
     -1.931722 -0.218992  8.242230     0.104077   -0.032510    0.057434  
     -1.924725 -0.274092 11.388279     0.152841    0.197955    0.026230  
     -0.744548  5.083034  6.421264    -0.117028   -0.159708   -0.224987  
     -0.638839  2.012520  6.518935     0.158400    0.093180    0.256459  
     -0.599325  2.044698  3.386725    -0.108804   -0.032994   -0.349392  
      0.655481 -1.919733  8.242793    -0.081326    0.134560    0.143112  
      0.706618 -1.909577 11.450120    -0.181317   -0.061773   -0.169038  
      0.885397 -4.968791  8.332744    -0.023838   -0.195885   -0.149144  
      2.059819  0.321838  3.370297     0.056268    0.120222    0.052078  
      4.926769  1.907993  6.495687     0.210495   -0.050301    0.261644  
 
  38 f  =   22.752774 THz   142.959897 2PiTHz  758.950859 cm-1    94.097871 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505     0.174403   -0.147262    0.027947  
     -3.229173  2.434061  9.317782    -0.008942    0.069650   -0.010293  
      1.304352 -2.442628  4.678613    -0.026264   -0.048472    0.022670  
      0.371867 -2.353792  5.205579    -0.028246    0.068456   -0.031232  
      1.298274 -2.431126  3.602304     0.034302   -0.005495    0.011037  
      2.157684 -2.849093  5.190202     0.068212    0.058943   -0.058919  
     -5.129782 -1.653363  9.764177     0.056869   -0.025048    0.004882  
     -4.283291 -3.291702  7.867314    -0.007881   -0.005942   -0.012074  
     -3.419987 -0.781169  7.914442     0.029899   -0.035623   -0.015090  
     -1.796066  0.154280  9.826000     0.008255   -0.048515   -0.017819  
     -1.749158  1.385612  2.466776    -0.003705   -0.009158    0.009763  
     -1.709667  1.129522  7.372826     0.194069   -0.125977   -0.009980  
     -1.039995  1.901622  4.936797    -0.016471    0.005077   -0.008174  
     -0.851118  3.569713  6.973285     0.040702    0.026559    0.002889  
     -0.835055 -1.356524  7.852852    -0.068537   -0.098782   -0.109833  
     -0.610196 -1.070060 11.907301     0.006666    0.001503   -0.010142  
     -3.580179  1.172877  9.176910    -0.049217   -0.024155    0.027986  
      0.696246 -3.474968  7.743046    -0.013828   -0.013273    0.025251  
      0.750165  5.649720  6.698012    -0.002320   -0.009837    0.007135  
      0.783209  1.234735  3.101821    -0.015925   -0.020898    0.049727  
      0.872864 -1.816218  9.847395    -0.034953   -0.002798    0.004395  
      0.879211  1.556855  6.755919    -0.022900    0.087104   -0.001084  
      1.468826 -4.918149  9.840393     0.065831    0.006914   -0.021631  
      1.815777 -1.113274  7.497320    -0.097447    0.071072   -0.058169  
      1.864166 -0.431208  4.903998    -0.034544   -0.121400    0.297855  
      1.884584 -5.806647  7.371634     0.045988    0.033086    0.013331  
      2.018662 -1.262768 12.173895     0.005668    0.041918   -0.019728  
      2.133962 -0.926645  2.363731    -0.075707    0.003010    0.047723  
      3.391901  1.196360  3.442565     0.009861   -0.030557   -0.004073  
      3.696679  0.915100  6.665664    -0.038689    0.016240   -0.011463  
      4.523905  3.418492  6.999210     0.008106    0.007456    0.023618  
     -4.686787 -1.746852  8.198351    -0.016499   -0.006573    0.162569  
     -1.931722 -0.218992  8.242230    -0.075870    0.401622   -0.091578  
     -1.924725 -0.274092 11.388279     0.030637   -0.078177   -0.011497  
     -0.744548  5.083034  6.421264     0.044726   -0.005886   -0.174181  
     -0.638839  2.012520  6.518935    -0.276182   -0.131297    0.195368  
     -0.599325  2.044698  3.386725     0.183390   -0.069248   -0.080084  
      0.655481 -1.919733  8.242793     0.304403   -0.081224    0.071056  
      0.706618 -1.909577 11.450120    -0.079764    0.023854   -0.089423  
      0.885397 -4.968791  8.332744    -0.133888    0.055803   -0.017423  
      2.059819  0.321838  3.370297    -0.033798    0.253802   -0.151691  
      4.926769  1.907993  6.495687    -0.111639   -0.066736    0.014752  
 
  39 f  =   22.649522 THz   142.311144 2PiTHz  755.506730 cm-1    93.670854 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505     0.358512    0.158491   -0.099217  
     -3.229173  2.434061  9.317782     0.025760   -0.026713    0.008668  
      1.304352 -2.442628  4.678613     0.016563    0.027552   -0.021792  
      0.371867 -2.353792  5.205579    -0.006125   -0.102758   -0.017921  
      1.298274 -2.431126  3.602304    -0.030002   -0.084938   -0.009990  
      2.157684 -2.849093  5.190202    -0.050687   -0.092839   -0.001564  
     -5.129782 -1.653363  9.764177    -0.007715    0.012673    0.018571  
     -4.283291 -3.291702  7.867314    -0.010815    0.000457   -0.021732  
     -3.419987 -0.781169  7.914442     0.019755   -0.014095    0.001079  
     -1.796066  0.154280  9.826000    -0.016511   -0.049794   -0.009295  
     -1.749158  1.385612  2.466776     0.022599   -0.011396   -0.039158  
     -1.709667  1.129522  7.372826    -0.035456    0.018552   -0.004830  
     -1.039995  1.901622  4.936797     0.065153   -0.010226    0.017056  
     -0.851118  3.569713  6.973285     0.062048   -0.009448   -0.076050  
     -0.835055 -1.356524  7.852852    -0.011630    0.000380   -0.088574  
     -0.610196 -1.070060 11.907301    -0.030217   -0.024582    0.038357  
     -3.580179  1.172877  9.176910    -0.004982    0.078300   -0.003089  
      0.696246 -3.474968  7.743046     0.018772    0.000102    0.010165  
      0.750165  5.649720  6.698012     0.002052   -0.043403    0.050457  
      0.783209  1.234735  3.101821     0.033612   -0.010072   -0.033047  
      0.872864 -1.816218  9.847395    -0.021642   -0.021534   -0.002896  
      0.879211  1.556855  6.755919    -0.037396    0.031648    0.028292  
      1.468826 -4.918149  9.840393     0.104770    0.029267   -0.015593  
      1.815777 -1.113274  7.497320     0.027242   -0.093056    0.015189  
      1.864166 -0.431208  4.903998    -0.025672    0.038349    0.068461  
      1.884584 -5.806647  7.371634    -0.011489   -0.030069    0.023342  
      2.018662 -1.262768 12.173895    -0.015473    0.015426    0.019320  
      2.133962 -0.926645  2.363731     0.071407    0.032746   -0.018169  
      3.391901  1.196360  3.442565    -0.003940    0.001890   -0.005120  
      3.696679  0.915100  6.665664    -0.114234    0.043724   -0.014803  
      4.523905  3.418492  6.999210    -0.020353    0.008866    0.110361  
     -4.686787 -1.746852  8.198351     0.139734    0.027193   -0.002169  
     -1.931722 -0.218992  8.242230    -0.140470   -0.067392    0.199084  
     -1.924725 -0.274092 11.388279     0.174114    0.131819   -0.128454  
     -0.744548  5.083034  6.421264    -0.213052   -0.154919    0.090766  
     -0.638839  2.012520  6.518935    -0.049178    0.235224   -0.151189  
     -0.599325  2.044698  3.386725    -0.038556    0.053735    0.170965  
      0.655481 -1.919733  8.242793    -0.004750   -0.133745    0.265895  
      0.706618 -1.909577 11.450120    -0.046903    0.157974   -0.267148  
      0.885397 -4.968791  8.332744    -0.052878    0.048707   -0.098221  
      2.059819  0.321838  3.370297     0.066385   -0.080867   -0.047285  
      4.926769  1.907993  6.495687    -0.230333   -0.277912    0.031660  
 
  40 f  =   22.596084 THz   141.975380 2PiTHz  753.724215 cm-1    93.449851 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505     0.201555   -0.179855    0.066064  
     -3.229173  2.434061  9.317782    -0.006130   -0.061344   -0.013308  
      1.304352 -2.442628  4.678613     0.010170   -0.046298    0.000235  
      0.371867 -2.353792  5.205579     0.020807    0.127176    0.005126  
      1.298274 -2.431126  3.602304    -0.017440    0.103556    0.001489  
      2.157684 -2.849093  5.190202     0.039564    0.102931    0.052100  
     -5.129782 -1.653363  9.764177     0.006915    0.022342   -0.016114  
     -4.283291 -3.291702  7.867314     0.019718    0.013707   -0.051368  
     -3.419987 -0.781169  7.914442     0.005728   -0.014150    0.043868  
     -1.796066  0.154280  9.826000     0.001983    0.065732    0.048299  
     -1.749158  1.385612  2.466776     0.033506   -0.079768   -0.019070  
     -1.709667  1.129522  7.372826     0.035322    0.022968    0.011092  
     -1.039995  1.901622  4.936797     0.048617   -0.001302    0.028511  
     -0.851118  3.569713  6.973285     0.046928   -0.041990   -0.073048  
     -0.835055 -1.356524  7.852852     0.009679    0.038493    0.085285  
     -0.610196 -1.070060 11.907301    -0.015925   -0.016852   -0.099201  
     -3.580179  1.172877  9.176910     0.023641   -0.035083    0.003141  
      0.696246 -3.474968  7.743046    -0.030863   -0.044780   -0.085392  
      0.750165  5.649720  6.698012     0.009616    0.008448   -0.010748  
      0.783209  1.234735  3.101821    -0.035041   -0.004047   -0.000854  
      0.872864 -1.816218  9.847395     0.015035   -0.017082    0.015566  
      0.879211  1.556855  6.755919    -0.026423    0.090180    0.035095  
      1.468826 -4.918149  9.840393     0.040421    0.046821   -0.028017  
      1.815777 -1.113274  7.497320    -0.006751    0.082516   -0.042156  
      1.864166 -0.431208  4.903998    -0.013402   -0.053779   -0.094564  
      1.884584 -5.806647  7.371634    -0.130405   -0.068492   -0.040339  
      2.018662 -1.262768 12.173895     0.011373   -0.039084   -0.011033  
      2.133962 -0.926645  2.363731    -0.084878   -0.002793   -0.003141  
      3.391901  1.196360  3.442565     0.003837    0.018674   -0.007537  
      3.696679  0.915100  6.665664    -0.067313   -0.004378   -0.003196  
      4.523905  3.418492  6.999210     0.035185    0.008417   -0.035993  
     -4.686787 -1.746852  8.198351    -0.002603    0.107671    0.003561  
     -1.931722 -0.218992  8.242230    -0.004253   -0.153140   -0.208533  
     -1.924725 -0.274092 11.388279     0.085414    0.175757    0.300625  
     -0.744548  5.083034  6.421264     0.021629   -0.268929   -0.050072  
     -0.638839  2.012520  6.518935    -0.178774    0.209196   -0.072006  
     -0.599325  2.044698  3.386725     0.139223   -0.075560    0.156975  
      0.655481 -1.919733  8.242793    -0.056224    0.267510   -0.097180  
      0.706618 -1.909577 11.450120    -0.045323    0.025291    0.133948  
      0.885397 -4.968791  8.332744     0.126984   -0.318282   -0.102409  
      2.059819  0.321838  3.370297    -0.057331    0.170115    0.118104  
      4.926769  1.907993  6.495687    -0.195039    0.001990    0.006474  
 
  41 f  =   22.426929 THz   140.912552 2PiTHz  748.081834 cm-1    92.750285 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505     0.145649   -0.021642    0.009985  
     -3.229173  2.434061  9.317782     0.022172   -0.107188   -0.003415  
      1.304352 -2.442628  4.678613     0.011559   -0.027711    0.000193  
      0.371867 -2.353792  5.205579     0.015252    0.084638    0.005710  
      1.298274 -2.431126  3.602304    -0.011792    0.100334    0.001579  
      2.157684 -2.849093  5.190202     0.017720    0.054108    0.041914  
     -5.129782 -1.653363  9.764177     0.080308    0.029652   -0.018399  
     -4.283291 -3.291702  7.867314    -0.016355    0.015160    0.064120  
     -3.419987 -0.781169  7.914442    -0.094390    0.070564   -0.111389  
     -1.796066  0.154280  9.826000    -0.082493   -0.065838   -0.015257  
     -1.749158  1.385612  2.466776     0.003755   -0.046103   -0.005773  
     -1.709667  1.129522  7.372826     0.013669   -0.017151   -0.035875  
     -1.039995  1.901622  4.936797     0.005085   -0.027615    0.011848  
     -0.851118  3.569713  6.973285     0.030515   -0.019376   -0.024350  
     -0.835055 -1.356524  7.852852     0.004326   -0.002715    0.037850  
     -0.610196 -1.070060 11.907301    -0.006972   -0.037709   -0.025672  
     -3.580179  1.172877  9.176910     0.002498   -0.009939   -0.015802  
      0.696246 -3.474968  7.743046     0.024831    0.014373    0.007928  
      0.750165  5.649720  6.698012     0.004191   -0.009143    0.038890  
      0.783209  1.234735  3.101821    -0.004378   -0.027880   -0.033135  
      0.872864 -1.816218  9.847395     0.021827   -0.009078    0.014604  
      0.879211  1.556855  6.755919    -0.000750    0.053405    0.001990  
      1.468826 -4.918149  9.840393     0.020402    0.012045    0.008909  
      1.815777 -1.113274  7.497320     0.028555    0.007717    0.017754  
      1.864166 -0.431208  4.903998    -0.030067    0.000330   -0.164333  
      1.884584 -5.806647  7.371634     0.045338    0.023010    0.004167  
      2.018662 -1.262768 12.173895     0.003505   -0.102517   -0.020099  
      2.133962 -0.926645  2.363731    -0.013276   -0.012878   -0.012108  
      3.391901  1.196360  3.442565     0.037577    0.007237   -0.017521  
      3.696679  0.915100  6.665664    -0.055521    0.016430    0.006589  
      4.523905  3.418492  6.999210    -0.036724    0.010410    0.028479  
     -4.686787 -1.746852  8.198351    -0.375875   -0.291682   -0.008206  
     -1.931722 -0.218992  8.242230     0.415479    0.179331    0.153514  
     -1.924725 -0.274092 11.388279     0.136172   -0.016380   -0.185199  
     -0.744548  5.083034  6.421264    -0.086576   -0.080361   -0.057852  
     -0.638839  2.012520  6.518935    -0.132469    0.018234    0.090577  
     -0.599325  2.044698  3.386725    -0.034603    0.240858   -0.023444  
      0.655481 -1.919733  8.242793    -0.128385    0.010760   -0.138220  
      0.706618 -1.909577 11.450120     0.113077    0.193067    0.194126  
      0.885397 -4.968791  8.332744    -0.152887    0.021660    0.077898  
      2.059819  0.321838  3.370297     0.140941   -0.019477    0.123839  
      4.926769  1.907993  6.495687    -0.055655   -0.128384   -0.057131  
 
  42 f  =   22.198813 THz   139.479254 2PiTHz  740.472686 cm-1    91.806871 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505    -0.152697   -0.277369    0.092879  
     -3.229173  2.434061  9.317782    -0.035051    0.097489    0.012092  
      1.304352 -2.442628  4.678613     0.013459   -0.034030    0.021245  
      0.371867 -2.353792  5.205579    -0.023163    0.055418   -0.059342  
      1.298274 -2.431126  3.602304    -0.020256    0.010495    0.013297  
      2.157684 -2.849093  5.190202     0.058865    0.051751   -0.020439  
     -5.129782 -1.653363  9.764177     0.025069    0.015383    0.029156  
     -4.283291 -3.291702  7.867314     0.056818   -0.011772   -0.060762  
     -3.419987 -0.781169  7.914442    -0.004771   -0.015136   -0.036002  
     -1.796066  0.154280  9.826000    -0.013200   -0.089240   -0.014897  
     -1.749158  1.385612  2.466776     0.007237    0.006852   -0.000976  
     -1.709667  1.129522  7.372826    -0.086802    0.033788   -0.039157  
     -1.039995  1.901622  4.936797     0.052383   -0.013852    0.001432  
     -0.851118  3.569713  6.973285     0.041825    0.000974   -0.081301  
     -0.835055 -1.356524  7.852852     0.007467   -0.040749   -0.051457  
     -0.610196 -1.070060 11.907301     0.021733   -0.001652    0.008955  
     -3.580179  1.172877  9.176910    -0.019017   -0.047125   -0.010544  
      0.696246 -3.474968  7.743046    -0.017685    0.012003   -0.011767  
      0.750165  5.649720  6.698012    -0.029288   -0.028295    0.047237  
      0.783209  1.234735  3.101821     0.017595    0.006009   -0.031258  
      0.872864 -1.816218  9.847395     0.002570    0.010841    0.000685  
      0.879211  1.556855  6.755919    -0.035545    0.006163    0.008805  
      1.468826 -4.918149  9.840393    -0.035285   -0.024779    0.018155  
      1.815777 -1.113274  7.497320    -0.115346    0.118885   -0.046713  
      1.864166 -0.431208  4.903998    -0.028136   -0.059864    0.227821  
      1.884584 -5.806647  7.371634     0.078072    0.034199    0.010501  
      2.018662 -1.262768 12.173895     0.005728    0.008855   -0.026573  
      2.133962 -0.926645  2.363731     0.004063    0.010330   -0.026065  
      3.391901  1.196360  3.442565     0.017708   -0.003295   -0.013683  
      3.696679  0.915100  6.665664     0.079497   -0.021008    0.003515  
      4.523905  3.418492  6.999210     0.024619    0.000166   -0.078435  
     -4.686787 -1.746852  8.198351    -0.006952    0.098835    0.033276  
     -1.931722 -0.218992  8.242230    -0.074578   -0.111260    0.340107  
     -1.924725 -0.274092 11.388279     0.126130    0.002428   -0.284087  
     -0.744548  5.083034  6.421264    -0.108359   -0.215850    0.013800  
     -0.638839  2.012520  6.518935     0.068770    0.301819   -0.165572  
     -0.599325  2.044698  3.386725    -0.129522   -0.073696    0.108292  
      0.655481 -1.919733  8.242793     0.192132    0.093469   -0.172590  
      0.706618 -1.909577 11.450120    -0.041239   -0.109266    0.145809  
      0.885397 -4.968791  8.332744    -0.162221    0.004648    0.142009  
      2.059819  0.321838  3.370297     0.125533    0.082415   -0.099015  
      4.926769  1.907993  6.495687     0.125794    0.188030   -0.022322  
 
  43 f  =   21.749390 THz   136.655449 2PiTHz  725.481566 cm-1    89.948210 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505     0.022225    0.034437    0.041513  
     -3.229173  2.434061  9.317782    -0.129769    0.229508    0.037154  
      1.304352 -2.442628  4.678613    -0.001072   -0.090780   -0.016730  
      0.371867 -2.353792  5.205579     0.078076    0.296918    0.075191  
      1.298274 -2.431126  3.602304     0.097169    0.410606   -0.002029  
      2.157684 -2.849093  5.190202     0.114434    0.324647    0.112442  
     -5.129782 -1.653363  9.764177    -0.009846    0.021886    0.009251  
     -4.283291 -3.291702  7.867314     0.019550   -0.019228   -0.022100  
     -3.419987 -0.781169  7.914442     0.004466    0.000005    0.011224  
     -1.796066  0.154280  9.826000    -0.000444   -0.065766   -0.007187  
     -1.749158  1.385612  2.466776     0.000016    0.038414   -0.013716  
     -1.709667  1.129522  7.372826     0.014945   -0.029440   -0.034037  
     -1.039995  1.901622  4.936797     0.015902    0.007126   -0.001098  
     -0.851118  3.569713  6.973285    -0.012746   -0.015692   -0.001430  
     -0.835055 -1.356524  7.852852     0.034210   -0.069771   -0.062282  
     -0.610196 -1.070060 11.907301     0.004781    0.007079    0.077009  
     -3.580179  1.172877  9.176910    -0.046850   -0.302740   -0.004245  
      0.696246 -3.474968  7.743046    -0.025604    0.034319    0.067671  
      0.750165  5.649720  6.698012    -0.015232    0.019720   -0.005984  
      0.783209  1.234735  3.101821    -0.027703    0.031745   -0.007420  
      0.872864 -1.816218  9.847395    -0.038152    0.004162   -0.033233  
      0.879211  1.556855  6.755919     0.010000   -0.001301    0.018715  
      1.468826 -4.918149  9.840393    -0.008734   -0.020297    0.013722  
      1.815777 -1.113274  7.497320    -0.014526   -0.002044    0.016154  
      1.864166 -0.431208  4.903998    -0.014246   -0.124679   -0.380613  
      1.884584 -5.806647  7.371634    -0.001214   -0.012251    0.031008  
      2.018662 -1.262768 12.173895    -0.018047    0.054042    0.010847  
      2.133962 -0.926645  2.363731     0.011049   -0.026762   -0.024663  
      3.391901  1.196360  3.442565     0.019414   -0.003776    0.000830  
      3.696679  0.915100  6.665664    -0.013277    0.014373   -0.002107  
      4.523905  3.418492  6.999210    -0.015229   -0.016504    0.039459  
     -4.686787 -1.746852  8.198351     0.072124    0.024195    0.045874  
     -1.931722 -0.218992  8.242230    -0.084755    0.021328    0.074915  
     -1.924725 -0.274092 11.388279    -0.064451    0.001603   -0.080433  
     -0.744548  5.083034  6.421264     0.052774   -0.026833   -0.014764  
     -0.638839  2.012520  6.518935     0.013442    0.053140   -0.059500  
     -0.599325  2.044698  3.386725    -0.042924   -0.045569    0.029426  
      0.655481 -1.919733  8.242793     0.092393   -0.154982    0.116930  
      0.706618 -1.909577 11.450120     0.028557   -0.033696   -0.176282  
      0.885397 -4.968791  8.332744     0.050726    0.154843   -0.032168  
      2.059819  0.321838  3.370297    -0.086715   -0.062458    0.192646  
      4.926769  1.907993  6.495687     0.034197   -0.033156    0.018276  
 
  44 f  =   19.999804 THz   125.662473 2PiTHz  667.121645 cm-1    82.712505 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505    -0.195558    0.048037    0.110905  
     -3.229173  2.434061  9.317782    -0.022065    0.056662    0.015412  
      1.304352 -2.442628  4.678613    -0.009413   -0.011491    0.011130  
      0.371867 -2.353792  5.205579     0.005401   -0.009464    0.023334  
      1.298274 -2.431126  3.602304     0.018608    0.009519    0.005320  
      2.157684 -2.849093  5.190202     0.001706    0.009562    0.005936  
     -5.129782 -1.653363  9.764177    -0.016399   -0.012696   -0.102875  
     -4.283291 -3.291702  7.867314    -0.089635    0.054263    0.077543  
     -3.419987 -0.781169  7.914442    -0.044273   -0.071206    0.031541  
     -1.796066  0.154280  9.826000     0.008465   -0.065884    0.064549  
     -1.749158  1.385612  2.466776     0.062571   -0.114565    0.047903  
     -1.709667  1.129522  7.372826    -0.097166    0.058191   -0.019724  
     -1.039995  1.901622  4.936797    -0.106319   -0.015964   -0.010574  
     -0.851118  3.569713  6.973285    -0.093542   -0.026738    0.136682  
     -0.835055 -1.356524  7.852852    -0.046579   -0.088578   -0.107152  
     -0.610196 -1.070060 11.907301    -0.061434   -0.050426   -0.123364  
     -3.580179  1.172877  9.176910    -0.025804    0.002884    0.003814  
      0.696246 -3.474968  7.743046    -0.039898   -0.039059    0.042217  
      0.750165  5.649720  6.698012     0.099071    0.011353    0.023948  
      0.783209  1.234735  3.101821    -0.022303   -0.071825   -0.009775  
      0.872864 -1.816218  9.847395    -0.038006   -0.044010    0.030335  
      0.879211  1.556855  6.755919     0.094055   -0.159505   -0.017003  
      1.468826 -4.918149  9.840393     0.104255    0.045885   -0.106375  
      1.815777 -1.113274  7.497320    -0.026454    0.150717   -0.090900  
      1.864166 -0.431208  4.903998    -0.007874   -0.041387   -0.098145  
      1.884584 -5.806647  7.371634    -0.064261   -0.071847   -0.001154  
      2.018662 -1.262768 12.173895     0.020226   -0.147753    0.046808  
      2.133962 -0.926645  2.363731    -0.076556    0.002360    0.074895  
      3.391901  1.196360  3.442565     0.033213    0.001704    0.011412  
      3.696679  0.915100  6.665664    -0.115115   -0.086225    0.025006  
      4.523905  3.418492  6.999210    -0.039229    0.088120    0.067513  
     -4.686787 -1.746852  8.198351     0.036096   -0.017125   -0.145360  
     -1.931722 -0.218992  8.242230    -0.196699    0.015283    0.132438  
     -1.924725 -0.274092 11.388279     0.171727    0.107847    0.060166  
     -0.744548  5.083034  6.421264    -0.024228    0.133797   -0.057775  
     -0.638839  2.012520  6.518935     0.311500   -0.154312   -0.067710  
     -0.599325  2.044698  3.386725     0.139877    0.178185    0.006239  
      0.655481 -1.919733  8.242793     0.267884    0.014785   -0.032906  
      0.706618 -1.909577 11.450120    -0.005681    0.273775    0.103890  
      0.885397 -4.968791  8.332744    -0.086885   -0.139724   -0.164012  
      2.059819  0.321838  3.370297     0.109086    0.109528    0.028633  
      4.926769  1.907993  6.495687    -0.074235   -0.079355    0.001201  
 
  45 f  =   19.854026 THz   124.746524 2PiTHz  662.259021 cm-1    82.109617 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505     0.038836   -0.147573   -0.002921  
     -3.229173  2.434061  9.317782     0.001967   -0.043684    0.014104  
      1.304352 -2.442628  4.678613    -0.021955   -0.009819    0.011981  
      0.371867 -2.353792  5.205579    -0.011792    0.032536   -0.001333  
      1.298274 -2.431126  3.602304    -0.002986   -0.073937   -0.000281  
      2.157684 -2.849093  5.190202     0.024879    0.028119   -0.029119  
     -5.129782 -1.653363  9.764177    -0.031633    0.042612   -0.019806  
     -4.283291 -3.291702  7.867314    -0.080760   -0.047045    0.073173  
     -3.419987 -0.781169  7.914442    -0.106325    0.059397   -0.053441  
     -1.796066  0.154280  9.826000     0.035064    0.007538    0.069925  
     -1.749158  1.385612  2.466776     0.050711    0.074774    0.068817  
     -1.709667  1.129522  7.372826    -0.058402    0.063985    0.015692  
     -1.039995  1.901622  4.936797     0.074206   -0.022417   -0.078766  
     -0.851118  3.569713  6.973285    -0.034607    0.033851    0.086462  
     -0.835055 -1.356524  7.852852     0.083796    0.010458    0.039695  
     -0.610196 -1.070060 11.907301    -0.104862    0.039362    0.021915  
     -3.580179  1.172877  9.176910     0.019814    0.021490   -0.023828  
      0.696246 -3.474968  7.743046    -0.029969    0.003200    0.172451  
      0.750165  5.649720  6.698012     0.019767    0.031887   -0.020542  
      0.783209  1.234735  3.101821    -0.101289    0.062359   -0.044145  
      0.872864 -1.816218  9.847395    -0.002616    0.010925   -0.096322  
      0.879211  1.556855  6.755919     0.002716    0.038957    0.039189  
      1.468826 -4.918149  9.840393    -0.133697    0.003972   -0.046725  
      1.815777 -1.113274  7.497320    -0.103772    0.042840    0.034588  
      1.864166 -0.431208  4.903998     0.002445   -0.046897    0.293164  
      1.884584 -5.806647  7.371634    -0.108550   -0.069972    0.026559  
      2.018662 -1.262768 12.173895     0.087745    0.094846    0.050789  
      2.133962 -0.926645  2.363731    -0.118327   -0.080465   -0.065825  
      3.391901  1.196360  3.442565     0.056841    0.052463    0.019183  
      3.696679  0.915100  6.665664    -0.026215    0.056573   -0.011385  
      4.523905  3.418492  6.999210    -0.106960   -0.051509    0.125918  
     -4.686787 -1.746852  8.198351     0.060518   -0.266956    0.071272  
     -1.931722 -0.218992  8.242230     0.038649   -0.111570    0.054498  
     -1.924725 -0.274092 11.388279    -0.159256    0.081271    0.086047  
     -0.744548  5.083034  6.421264     0.247924   -0.044152   -0.144553  
     -0.638839  2.012520  6.518935    -0.020317    0.062273   -0.208894  
     -0.599325  2.044698  3.386725    -0.102867    0.183572    0.027479  
      0.655481 -1.919733  8.242793     0.050664   -0.122428   -0.177406  
      0.706618 -1.909577 11.450120     0.026399    0.104030   -0.053050  
      0.885397 -4.968791  8.332744     0.276509    0.141645   -0.128038  
      2.059819  0.321838  3.370297    -0.074186    0.040452    0.015397  
      4.926769  1.907993  6.495687     0.167264   -0.211106   -0.057697  
 
  46 f  =   19.469473 THz   122.330309 2PiTHz  649.431729 cm-1    80.519236 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505    -0.175389    0.221925   -0.145108  
     -3.229173  2.434061  9.317782     0.027886   -0.027525   -0.037748  
      1.304352 -2.442628  4.678613     0.000023   -0.028612   -0.009869  
      0.371867 -2.353792  5.205579     0.012609    0.089489    0.002994  
      1.298274 -2.431126  3.602304    -0.022228   -0.046594   -0.005836  
      2.157684 -2.849093  5.190202     0.019808    0.040498    0.007067  
     -5.129782 -1.653363  9.764177     0.054821    0.022440   -0.047207  
     -4.283291 -3.291702  7.867314     0.061888    0.073690   -0.034942  
     -3.419987 -0.781169  7.914442     0.002950   -0.096369    0.060359  
     -1.796066  0.154280  9.826000     0.012817    0.001191   -0.009623  
     -1.749158  1.385612  2.466776    -0.021897   -0.128308   -0.023033  
     -1.709667  1.129522  7.372826     0.144274    0.017559   -0.039094  
     -1.039995  1.901622  4.936797     0.050158   -0.017609    0.113111  
     -0.851118  3.569713  6.973285     0.031646   -0.095291   -0.063071  
     -0.835055 -1.356524  7.852852    -0.032318   -0.011206   -0.035307  
     -0.610196 -1.070060 11.907301     0.035786   -0.066957   -0.050162  
     -3.580179  1.172877  9.176910    -0.025977    0.024783    0.038389  
      0.696246 -3.474968  7.743046     0.018092   -0.104366    0.059365  
      0.750165  5.649720  6.698012    -0.005187   -0.027170    0.015727  
      0.783209  1.234735  3.101821     0.009795   -0.011450   -0.135846  
      0.872864 -1.816218  9.847395    -0.015791    0.043875    0.062642  
      0.879211  1.556855  6.755919    -0.128921   -0.029522   -0.043855  
      1.468826 -4.918149  9.840393    -0.149198   -0.051981   -0.057433  
      1.815777 -1.113274  7.497320     0.082314   -0.116465    0.047138  
      1.864166 -0.431208  4.903998    -0.062143   -0.106153    0.140481  
      1.884584 -5.806647  7.371634    -0.147471    0.038111    0.048978  
      2.018662 -1.262768 12.173895    -0.003902   -0.086658    0.008994  
      2.133962 -0.926645  2.363731    -0.108162   -0.021589   -0.065862  
      3.391901  1.196360  3.442565     0.113808    0.076996   -0.036510  
      3.696679  0.915100  6.665664     0.121377   -0.032874    0.039803  
      4.523905  3.418492  6.999210    -0.026636    0.024333   -0.008189  
     -4.686787 -1.746852  8.198351    -0.079389    0.074795   -0.008998  
     -1.931722 -0.218992  8.242230    -0.125246    0.149256   -0.187120  
     -1.924725 -0.274092 11.388279     0.096991    0.149392    0.161673  
     -0.744548  5.083034  6.421264    -0.052888   -0.220506   -0.093057  
     -0.638839  2.012520  6.518935     0.020211    0.025530    0.076011  
     -0.599325  2.044698  3.386725    -0.203860    0.137497    0.124181  
      0.655481 -1.919733  8.242793    -0.012014   -0.267762    0.092036  
      0.706618 -1.909577 11.450120     0.091544   -0.022225    0.029654  
      0.885397 -4.968791  8.332744     0.055495    0.067561    0.035009  
      2.059819  0.321838  3.370297     0.249981    0.036671    0.126485  
      4.926769  1.907993  6.495687     0.100356    0.175754   -0.172456  
 
  47 f  =   18.486003 THz   116.150983 2PiTHz  616.626690 cm-1    76.451931 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505     0.120131   -0.096709    0.044848  
     -3.229173  2.434061  9.317782    -0.042483    0.024284   -0.003771  
      1.304352 -2.442628  4.678613    -0.001218   -0.011829    0.012756  
      0.371867 -2.353792  5.205579    -0.005970   -0.013128   -0.003446  
      1.298274 -2.431126  3.602304     0.007653    0.019505    0.008188  
      2.157684 -2.849093  5.190202     0.010572    0.007200    0.000535  
     -5.129782 -1.653363  9.764177     0.131997   -0.082458   -0.066826  
     -4.283291 -3.291702  7.867314    -0.075822    0.124852    0.049404  
     -3.419987 -0.781169  7.914442    -0.012834   -0.060730    0.082212  
     -1.796066  0.154280  9.826000     0.093299    0.047427   -0.113125  
     -1.749158  1.385612  2.466776    -0.082468   -0.041152    0.028646  
     -1.709667  1.129522  7.372826    -0.023052   -0.062460    0.081188  
     -1.039995  1.901622  4.936797    -0.104668   -0.055954   -0.034990  
     -0.851118  3.569713  6.973285     0.051911    0.095160    0.027243  
     -0.835055 -1.356524  7.852852     0.076735    0.124890    0.149499  
     -0.610196 -1.070060 11.907301    -0.015200   -0.021033    0.163017  
     -3.580179  1.172877  9.176910     0.039387    0.007711    0.000590  
      0.696246 -3.474968  7.743046     0.050875   -0.025596    0.085528  
      0.750165  5.649720  6.698012    -0.040120   -0.145117    0.087034  
      0.783209  1.234735  3.101821     0.035944   -0.086509    0.036770  
      0.872864 -1.816218  9.847395    -0.014089    0.036312   -0.086187  
      0.879211  1.556855  6.755919     0.066321    0.012179    0.009190  
      1.468826 -4.918149  9.840393    -0.029828    0.007874   -0.034433  
      1.815777 -1.113274  7.497320    -0.046084    0.073050    0.047703  
      1.864166 -0.431208  4.903998    -0.058974    0.023094   -0.101010  
      1.884584 -5.806647  7.371634     0.028601    0.111905    0.100355  
      2.018662 -1.262768 12.173895     0.125850   -0.014240    0.107475  
      2.133962 -0.926645  2.363731     0.070306   -0.021077    0.063959  
      3.391901  1.196360  3.442565     0.044043   -0.004152   -0.010095  
      3.696679  0.915100  6.665664    -0.038089    0.049691    0.040031  
      4.523905  3.418492  6.999210    -0.070723   -0.088059    0.095173  
     -4.686787 -1.746852  8.198351     0.126537    0.126839    0.131125  
     -1.931722 -0.218992  8.242230    -0.207093   -0.221535   -0.159323  
     -1.924725 -0.274092 11.388279    -0.138508    0.126672   -0.064345  
     -0.744548  5.083034  6.421264    -0.230093    0.074043   -0.205364  
     -0.638839  2.012520  6.518935    -0.019202    0.047525    0.144551  
     -0.599325  2.044698  3.386725     0.055678    0.119668   -0.174138  
      0.655481 -1.919733  8.242793    -0.053069   -0.045679   -0.219993  
      0.706618 -1.909577 11.450120     0.203326   -0.059649   -0.014659  
      0.885397 -4.968791  8.332744    -0.159888    0.004474    0.092061  
      2.059819  0.321838  3.370297     0.189776   -0.005861   -0.026256  
      4.926769  1.907993  6.495687    -0.014095   -0.088537   -0.165334  
 
  48 f  =   18.052355 THz   113.426293 2PiTHz  602.161755 cm-1    74.658509 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505     0.115339    0.102005   -0.069112  
     -3.229173  2.434061  9.317782     0.055425    0.048143   -0.104133  
      1.304352 -2.442628  4.678613    -0.018040   -0.033429    0.027823  
      0.371867 -2.353792  5.205579     0.019981    0.141155    0.045202  
      1.298274 -2.431126  3.602304    -0.045586   -0.135602    0.014264  
      2.157684 -2.849093  5.190202     0.020428    0.045461    0.014992  
     -5.129782 -1.653363  9.764177    -0.161084    0.003360   -0.063670  
     -4.283291 -3.291702  7.867314    -0.065146   -0.057337    0.068038  
     -3.419987 -0.781169  7.914442     0.123800    0.015511    0.050330  
     -1.796066  0.154280  9.826000     0.006398   -0.248274   -0.080932  
     -1.749158  1.385612  2.466776    -0.042707    0.136415    0.006394  
     -1.709667  1.129522  7.372826     0.041342   -0.116097    0.058990  
     -1.039995  1.901622  4.936797     0.050509    0.076448   -0.038059  
     -0.851118  3.569713  6.973285     0.009661   -0.059820    0.082894  
     -0.835055 -1.356524  7.852852    -0.099992    0.093967    0.044118  
     -0.610196 -1.070060 11.907301    -0.086332    0.020592   -0.005341  
     -3.580179  1.172877  9.176910    -0.097722    0.034073    0.056762  
      0.696246 -3.474968  7.743046     0.026139   -0.097820   -0.024745  
      0.750165  5.649720  6.698012     0.139344   -0.009881    0.065533  
      0.783209  1.234735  3.101821    -0.029549    0.001758    0.010874  
      0.872864 -1.816218  9.847395     0.092209    0.042053    0.010724  
      0.879211  1.556855  6.755919     0.019596    0.072206    0.036917  
      1.468826 -4.918149  9.840393    -0.123977    0.038134    0.035310  
      1.815777 -1.113274  7.497320     0.134168   -0.028634    0.036562  
      1.864166 -0.431208  4.903998    -0.037042   -0.119781   -0.056109  
      1.884584 -5.806647  7.371634    -0.073299   -0.057172    0.022609  
      2.018662 -1.262768 12.173895     0.016324    0.088390    0.016746  
      2.133962 -0.926645  2.363731    -0.119483    0.029390    0.071584  
      3.391901  1.196360  3.442565     0.032089    0.009893   -0.038634  
      3.696679  0.915100  6.665664     0.021306    0.073750    0.008412  
      4.523905  3.418492  6.999210     0.041926   -0.098827   -0.055549  
     -4.686787 -1.746852  8.198351     0.249402    0.019981   -0.187595  
     -1.931722 -0.218992  8.242230    -0.075442    0.097867    0.156553  
     -1.924725 -0.274092 11.388279     0.100046    0.223229   -0.223470  
     -0.744548  5.083034  6.421264     0.028405    0.086411    0.070129  
     -0.638839  2.012520  6.518935    -0.119941   -0.212498   -0.051847  
     -0.599325  2.044698  3.386725    -0.013972   -0.086725   -0.043642  
      0.655481 -1.919733  8.242793    -0.173552   -0.008221   -0.156796  
      0.706618 -1.909577 11.450120    -0.125004   -0.093253    0.179707  
      0.885397 -4.968791  8.332744     0.058757   -0.105535    0.117532  
      2.059819  0.321838  3.370297     0.016516    0.141011    0.046915  
      4.926769  1.907993  6.495687     0.055986   -0.069501   -0.055524  
 
  49 f  =   17.842442 THz   112.107371 2PiTHz  595.159811 cm-1    73.790379 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505     0.242858    0.158941   -0.004318  
     -3.229173  2.434061  9.317782    -0.000524    0.041108   -0.020890  
      1.304352 -2.442628  4.678613     0.008774   -0.001945    0.000583  
      0.371867 -2.353792  5.205579     0.013920    0.054224    0.008445  
      1.298274 -2.431126  3.602304     0.008717    0.002582   -0.000605  
      2.157684 -2.849093  5.190202     0.011366    0.003068   -0.006549  
     -5.129782 -1.653363  9.764177     0.045073   -0.047315    0.063051  
     -4.283291 -3.291702  7.867314     0.074791    0.086362   -0.074421  
     -3.419987 -0.781169  7.914442     0.002740   -0.081203   -0.093679  
     -1.796066  0.154280  9.826000     0.082585   -0.050097    0.084670  
     -1.749158  1.385612  2.466776    -0.103176    0.011109   -0.096483  
     -1.709667  1.129522  7.372826    -0.054911   -0.029450   -0.080321  
     -1.039995  1.901622  4.936797    -0.101501   -0.068785    0.041635  
     -0.851118  3.569713  6.973285    -0.079181    0.097655   -0.052257  
     -0.835055 -1.356524  7.852852    -0.087984   -0.052670   -0.105361  
     -0.610196 -1.070060 11.907301    -0.034008    0.096496   -0.105772  
     -3.580179  1.172877  9.176910    -0.045160    0.020271    0.016646  
      0.696246 -3.474968  7.743046    -0.088710   -0.098164   -0.082480  
      0.750165  5.649720  6.698012    -0.035303    0.043513   -0.061964  
      0.783209  1.234735  3.101821     0.074233    0.024659   -0.043358  
      0.872864 -1.816218  9.847395     0.031239    0.028750    0.069554  
      0.879211  1.556855  6.755919     0.035286   -0.138470   -0.050359  
      1.468826 -4.918149  9.840393    -0.072637    0.057559    0.096081  
      1.815777 -1.113274  7.497320     0.062093    0.093792   -0.080082  
      1.864166 -0.431208  4.903998    -0.067253    0.026076    0.077211  
      1.884584 -5.806647  7.371634    -0.008405   -0.022732   -0.081761  
      2.018662 -1.262768 12.173895     0.092136    0.006228   -0.074176  
      2.133962 -0.926645  2.363731     0.015590   -0.082261   -0.103872  
      3.391901  1.196360  3.442565    -0.042021    0.116012   -0.029746  
      3.696679  0.915100  6.665664    -0.077443    0.065051   -0.023290  
      4.523905  3.418492  6.999210     0.098727   -0.092841   -0.116350  
     -4.686787 -1.746852  8.198351    -0.061875    0.087323    0.179338  
     -1.931722 -0.218992  8.242230    -0.120854    0.045793    0.159582  
     -1.924725 -0.274092 11.388279    -0.184078   -0.069911    0.030910  
     -0.744548  5.083034  6.421264     0.154682    0.071376   -0.052786  
     -0.638839  2.012520  6.518935     0.154082    0.121218    0.177251  
     -0.599325  2.044698  3.386725    -0.111322    0.058758   -0.089542  
      0.655481 -1.919733  8.242793     0.091864    0.000008   -0.069279  
      0.706618 -1.909577 11.450120    -0.057920   -0.066497    0.243157  
      0.885397 -4.968791  8.332744     0.226620   -0.090969    0.120514  
      2.059819  0.321838  3.370297     0.071928   -0.227503    0.032769  
      4.926769  1.907993  6.495687    -0.203896   -0.137784   -0.030339  
 
  50 f  =   17.314284 THz   108.788856 2PiTHz  577.542353 cm-1    71.606093 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505     0.000741    0.036852   -0.020256  
     -3.229173  2.434061  9.317782    -0.034191   -0.044623    0.433277  
      1.304352 -2.442628  4.678613     0.031774    0.023701   -0.089655  
      0.371867 -2.353792  5.205579    -0.071947   -0.413263   -0.135222  
      1.298274 -2.431126  3.602304     0.163570    0.552693   -0.049972  
      2.157684 -2.849093  5.190202    -0.093941   -0.228982   -0.059273  
     -5.129782 -1.653363  9.764177    -0.040828    0.007639    0.031431  
     -4.283291 -3.291702  7.867314     0.014171   -0.025302   -0.034528  
     -3.419987 -0.781169  7.914442     0.016333    0.041424   -0.002077  
     -1.796066  0.154280  9.826000     0.018543   -0.087350    0.012097  
     -1.749158  1.385612  2.466776    -0.030682    0.029174    0.015402  
     -1.709667  1.129522  7.372826     0.040477   -0.029889   -0.015462  
     -1.039995  1.901622  4.936797     0.015203    0.012907    0.013465  
     -0.851118  3.569713  6.973285    -0.021512   -0.016344   -0.014627  
     -0.835055 -1.356524  7.852852    -0.019275    0.014432   -0.006770  
     -0.610196 -1.070060 11.907301    -0.050515    0.028197   -0.030953  
     -3.580179  1.172877  9.176910    -0.022967    0.009748   -0.210113  
      0.696246 -3.474968  7.743046     0.013894   -0.066413    0.075132  
      0.750165  5.649720  6.698012     0.036737   -0.011314   -0.032299  
      0.783209  1.234735  3.101821     0.016433   -0.020052   -0.001043  
      0.872864 -1.816218  9.847395     0.033805    0.024992   -0.000867  
      0.879211  1.556855  6.755919    -0.022339    0.000113   -0.001338  
      1.468826 -4.918149  9.840393    -0.078158    0.029863   -0.041933  
      1.815777 -1.113274  7.497320     0.028808    0.013320    0.020701  
      1.864166 -0.431208  4.903998    -0.013975   -0.003707    0.011422  
      1.884584 -5.806647  7.371634    -0.030964   -0.006345    0.033758  
      2.018662 -1.262768 12.173895     0.018454    0.062628   -0.027646  
      2.133962 -0.926645  2.363731    -0.082213    0.016622   -0.017256  
      3.391901  1.196360  3.442565     0.023812    0.022641    0.006832  
      3.696679  0.915100  6.665664     0.013116    0.014254    0.028483  
      4.523905  3.418492  6.999210     0.002564   -0.042289    0.021274  
     -4.686787 -1.746852  8.198351     0.050124    0.018044    0.009496  
     -1.931722 -0.218992  8.242230     0.014052    0.077769    0.023782  
     -1.924725 -0.274092 11.388279    -0.021301    0.101595    0.001355  
     -0.744548  5.083034  6.421264     0.057086   -0.022833    0.050310  
     -0.638839  2.012520  6.518935    -0.032051   -0.028621    0.012484  
     -0.599325  2.044698  3.386725     0.001911   -0.064421    0.030628  
      0.655481 -1.919733  8.242793    -0.019233   -0.043020   -0.065198  
      0.706618 -1.909577 11.450120    -0.065190   -0.030093    0.049075  
      0.885397 -4.968791  8.332744    -0.018276   -0.083370    0.014075  
      2.059819  0.321838  3.370297     0.087966    0.095678   -0.010359  
      4.926769  1.907993  6.495687     0.037917   -0.028169   -0.114625  
 
  51 f  =   16.921356 THz   106.320016 2PiTHz  564.435682 cm-1    69.981074 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505    -0.178820   -0.036848    0.076189  
     -3.229173  2.434061  9.317782     0.234217   -0.003187   -0.036364  
      1.304352 -2.442628  4.678613     0.000194   -0.005474    0.040641  
      0.371867 -2.353792  5.205579     0.039188    0.330012    0.043208  
      1.298274 -2.431126  3.602304    -0.047803   -0.051963    0.022753  
      2.157684 -2.849093  5.190202    -0.066962   -0.202073   -0.028538  
     -5.129782 -1.653363  9.764177    -0.077921   -0.011468    0.127618  
     -4.283291 -3.291702  7.867314     0.078766   -0.025843   -0.177510  
     -3.419987 -0.781169  7.914442     0.097379    0.047981   -0.102962  
     -1.796066  0.154280  9.826000     0.036161   -0.114577    0.007206  
     -1.749158  1.385612  2.466776     0.012142   -0.067934    0.000015  
     -1.709667  1.129522  7.372826     0.002790   -0.030677   -0.085502  
     -1.039995  1.901622  4.936797    -0.042069    0.030970    0.118747  
     -0.851118  3.569713  6.973285    -0.012180   -0.024880   -0.183853  
     -0.835055 -1.356524  7.852852     0.015308    0.004657    0.111351  
     -0.610196 -1.070060 11.907301    -0.083502    0.057759    0.059954  
     -3.580179  1.172877  9.176910    -0.164570    0.027939    0.010007  
      0.696246 -3.474968  7.743046     0.030564    0.009544    0.174531  
      0.750165  5.649720  6.698012     0.002628    0.001106   -0.068528  
      0.783209  1.234735  3.101821     0.082261   -0.042423   -0.031624  
      0.872864 -1.816218  9.847395     0.029665   -0.004613   -0.118744  
      0.879211  1.556855  6.755919    -0.016300   -0.053675   -0.067694  
      1.468826 -4.918149  9.840393     0.070151    0.035770   -0.121003  
      1.815777 -1.113274  7.497320    -0.017858    0.058248    0.041009  
      1.864166 -0.431208  4.903998    -0.061105    0.038037   -0.064247  
      1.884584 -5.806647  7.371634     0.012350   -0.032461    0.060112  
      2.018662 -1.262768 12.173895     0.003018    0.110832   -0.035969  
      2.133962 -0.926645  2.363731     0.013530    0.023081   -0.043884  
      3.391901  1.196360  3.442565     0.002799    0.021655    0.024405  
      3.696679  0.915100  6.665664    -0.067110   -0.070231    0.073290  
      4.523905  3.418492  6.999210    -0.053166   -0.002351    0.204567  
     -4.686787 -1.746852  8.198351     0.041930    0.064014    0.156822  
     -1.931722 -0.218992  8.242230     0.145852    0.081255   -0.002918  
     -1.924725 -0.274092 11.388279    -0.112466    0.055922    0.027249  
     -0.744548  5.083034  6.421264     0.046458    0.027030    0.188241  
     -0.638839  2.012520  6.518935     0.075510   -0.007941    0.127239  
     -0.599325  2.044698  3.386725     0.062410   -0.116503    0.175100  
      0.655481 -1.919733  8.242793    -0.034375    0.022218   -0.175453  
      0.706618 -1.909577 11.450120    -0.111597    0.063150   -0.160434  
      0.885397 -4.968791  8.332744    -0.073003   -0.043920   -0.123974  
      2.059819  0.321838  3.370297     0.117257   -0.050472   -0.058852  
      4.926769  1.907993  6.495687    -0.031110   -0.067590   -0.175770  
 
  52 f  =   16.492925 THz   103.628106 2PiTHz  550.144773 cm-1    68.209228 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505    -0.049747   -0.010206    0.023024  
     -3.229173  2.434061  9.317782    -0.352691   -0.065562   -0.141515  
      1.304352 -2.442628  4.678613     0.000886   -0.025075   -0.010139  
      0.371867 -2.353792  5.205579    -0.047847   -0.413917   -0.029045  
      1.298274 -2.431126  3.602304    -0.007336   -0.153442   -0.007119  
      2.157684 -2.849093  5.190202     0.175889    0.474548    0.099087  
     -5.129782 -1.653363  9.764177    -0.063170    0.008281    0.060479  
     -4.283291 -3.291702  7.867314     0.058193    0.003755   -0.103076  
     -3.419987 -0.781169  7.914442     0.065932    0.059708   -0.006377  
     -1.796066  0.154280  9.826000    -0.131164    0.001031   -0.006955  
     -1.749158  1.385612  2.466776    -0.018506   -0.051220   -0.024695  
     -1.709667  1.129522  7.372826    -0.052691    0.027278   -0.002409  
     -1.039995  1.901622  4.936797    -0.037720    0.025963    0.079228  
     -0.851118  3.569713  6.973285    -0.032398   -0.033083   -0.082650  
     -0.835055 -1.356524  7.852852    -0.025179   -0.018394    0.022351  
     -0.610196 -1.070060 11.907301    -0.061405    0.023500    0.077654  
     -3.580179  1.172877  9.176910     0.277715   -0.034473    0.061890  
      0.696246 -3.474968  7.743046     0.008253   -0.001570    0.094063  
      0.750165  5.649720  6.698012     0.029187    0.022294   -0.033263  
      0.783209  1.234735  3.101821     0.058736   -0.016676   -0.056343  
      0.872864 -1.816218  9.847395     0.054321   -0.010535   -0.057076  
      0.879211  1.556855  6.755919     0.018187   -0.014977   -0.052789  
      1.468826 -4.918149  9.840393     0.008790    0.019995   -0.052427  
      1.815777 -1.113274  7.497320     0.005204    0.035194    0.028844  
      1.864166 -0.431208  4.903998     0.079456    0.062699    0.028973  
      1.884584 -5.806647  7.371634    -0.041426   -0.035054    0.013189  
      2.018662 -1.262768 12.173895    -0.009556    0.052199   -0.027465  
      2.133962 -0.926645  2.363731    -0.059585    0.010920   -0.052178  
      3.391901  1.196360  3.442565     0.016867    0.028401    0.019279  
      3.696679  0.915100  6.665664    -0.044271   -0.024254    0.027625  
      4.523905  3.418492  6.999210     0.000168   -0.008615    0.089648  
     -4.686787 -1.746852  8.198351     0.052175    0.083388    0.055866  
     -1.931722 -0.218992  8.242230     0.110310    0.073788    0.009976  
     -1.924725 -0.274092 11.388279    -0.000645    0.077801   -0.058615  
     -0.744548  5.083034  6.421264     0.055675   -0.000766    0.107978  
     -0.638839  2.012520  6.518935     0.018154   -0.079524    0.143835  
     -0.599325  2.044698  3.386725    -0.001162   -0.061848    0.074722  
      0.655481 -1.919733  8.242793    -0.016503    0.002454   -0.110148  
      0.706618 -1.909577 11.450120    -0.089418    0.016024   -0.059243  
      0.885397 -4.968791  8.332744    -0.002514   -0.028147   -0.050710  
      2.059819  0.321838  3.370297     0.096220   -0.043154    0.016909  
      4.926769  1.907993  6.495687    -0.061352   -0.040277   -0.108889  
 
  53 f  =   16.004749 THz   100.560804 2PiTHz  533.860965 cm-1    66.190294 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505     0.056964    0.129569    0.028508  
     -3.229173  2.434061  9.317782    -0.022330   -0.020922   -0.098852  
      1.304352 -2.442628  4.678613    -0.009388   -0.050448    0.017665  
      0.371867 -2.353792  5.205579    -0.008356   -0.058280    0.010836  
      1.298274 -2.431126  3.602304    -0.023654   -0.102058    0.013463  
      2.157684 -2.849093  5.190202     0.017145    0.047400    0.033051  
     -5.129782 -1.653363  9.764177     0.070438    0.060896    0.061000  
     -4.283291 -3.291702  7.867314     0.025643   -0.116803    0.001337  
     -3.419987 -0.781169  7.914442    -0.110383    0.026105   -0.069501  
     -1.796066  0.154280  9.826000     0.062686    0.056373    0.082934  
     -1.749158  1.385612  2.466776    -0.031172    0.208831    0.041888  
     -1.709667  1.129522  7.372826    -0.027701    0.175277   -0.038761  
     -1.039995  1.901622  4.936797     0.026113    0.030278   -0.042545  
     -0.851118  3.569713  6.973285     0.018148   -0.019995   -0.019341  
     -0.835055 -1.356524  7.852852     0.002659   -0.105012   -0.056060  
     -0.610196 -1.070060 11.907301     0.049161    0.030180   -0.088006  
     -3.580179  1.172877  9.176910     0.042953    0.069247    0.038156  
      0.696246 -3.474968  7.743046     0.001204   -0.116841    0.006629  
      0.750165  5.649720  6.698012    -0.048019   -0.061749   -0.097471  
      0.783209  1.234735  3.101821    -0.022154   -0.032272    0.114621  
      0.872864 -1.816218  9.847395    -0.042597    0.102939    0.020801  
      0.879211  1.556855  6.755919    -0.019596   -0.054705    0.051335  
      1.468826 -4.918149  9.840393    -0.073614    0.044606   -0.013353  
      1.815777 -1.113274  7.497320     0.008094    0.080034    0.001952  
      1.864166 -0.431208  4.903998    -0.028732   -0.081312   -0.220176  
      1.884584 -5.806647  7.371634    -0.035066    0.150178    0.001795  
      2.018662 -1.262768 12.173895     0.014415    0.236404   -0.065800  
      2.133962 -0.926645  2.363731     0.115232    0.057506    0.131587  
      3.391901  1.196360  3.442565     0.044110   -0.047074   -0.014051  
      3.696679  0.915100  6.665664    -0.016761    0.078236    0.030958  
      4.523905  3.418492  6.999210    -0.022073   -0.114127   -0.003493  
     -4.686787 -1.746852  8.198351    -0.133344   -0.209676   -0.003635  
     -1.931722 -0.218992  8.242230     0.017974    0.074742   -0.045124  
     -1.924725 -0.274092 11.388279    -0.108043    0.044606    0.240867  
     -0.744548  5.083034  6.421264    -0.171408   -0.008134    0.173453  
     -0.638839  2.012520  6.518935     0.101102    0.075301   -0.182039  
     -0.599325  2.044698  3.386725     0.066771   -0.141808    0.042938  
      0.655481 -1.919733  8.242793     0.150498   -0.186309   -0.010601  
      0.706618 -1.909577 11.450120     0.061251   -0.173996    0.072460  
      0.885397 -4.968791  8.332744    -0.129667   -0.090807    0.086313  
      2.059819  0.321838  3.370297     0.054694    0.188535   -0.158450  
      4.926769  1.907993  6.495687     0.057689   -0.111902   -0.101405  
 
  54 f  =   15.598408 THz    98.007690 2PiTHz  520.306897 cm-1    64.509804 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505     0.177573   -0.165718   -0.041135  
     -3.229173  2.434061  9.317782    -0.037715    0.011245    0.006473  
      1.304352 -2.442628  4.678613     0.006978   -0.020469    0.006374  
      0.371867 -2.353792  5.205579     0.020389    0.068728    0.017672  
      1.298274 -2.431126  3.602304    -0.005199   -0.055398    0.003028  
      2.157684 -2.849093  5.190202    -0.003434   -0.025509    0.005711  
     -5.129782 -1.653363  9.764177    -0.000330   -0.121990    0.037377  
     -4.283291 -3.291702  7.867314     0.039803    0.043115    0.038542  
     -3.419987 -0.781169  7.914442     0.006402    0.025679   -0.104758  
     -1.796066  0.154280  9.826000    -0.050105    0.010487    0.115628  
     -1.749158  1.385612  2.466776    -0.119723   -0.119262    0.058654  
     -1.709667  1.129522  7.372826    -0.188662   -0.035694    0.006499  
     -1.039995  1.901622  4.936797    -0.060334   -0.019862   -0.075901  
     -0.851118  3.569713  6.973285    -0.001631    0.127525    0.002102  
     -0.835055 -1.356524  7.852852     0.087599    0.013740   -0.117989  
     -0.610196 -1.070060 11.907301     0.002279   -0.016194   -0.146331  
     -3.580179  1.172877  9.176910     0.063415    0.001959   -0.029663  
      0.696246 -3.474968  7.743046     0.023685   -0.021924    0.087794  
      0.750165  5.649720  6.698012     0.089147    0.006533   -0.088876  
      0.783209  1.234735  3.101821     0.041958   -0.099569    0.113657  
      0.872864 -1.816218  9.847395     0.005166    0.020676    0.027498  
      0.879211  1.556855  6.755919     0.084912    0.151170    0.050728  
      1.468826 -4.918149  9.840393    -0.152346   -0.073946   -0.074135  
      1.815777 -1.113274  7.497320    -0.096092   -0.076931    0.072899  
      1.864166 -0.431208  4.903998    -0.151886    0.016251   -0.104944  
      1.884584 -5.806647  7.371634    -0.142286   -0.063419   -0.005887  
      2.018662 -1.262768 12.173895    -0.084042   -0.102201   -0.067917  
      2.133962 -0.926645  2.363731    -0.135892   -0.088023    0.069513  
      3.391901  1.196360  3.442565     0.070777    0.049787    0.065774  
      3.696679  0.915100  6.665664     0.126900    0.029756    0.023940  
      4.523905  3.418492  6.999210     0.034956    0.069427    0.001576  
     -4.686787 -1.746852  8.198351    -0.096301    0.133934   -0.012749  
     -1.931722 -0.218992  8.242230     0.097755   -0.134620    0.203450  
     -1.924725 -0.274092 11.388279     0.069783    0.017134    0.133240  
     -0.744548  5.083034  6.421264     0.069805    0.233635    0.089037  
     -0.638839  2.012520  6.518935    -0.129081    0.058127    0.018230  
     -0.599325  2.044698  3.386725     0.045022   -0.059077   -0.175387  
      0.655481 -1.919733  8.242793    -0.048228   -0.147556    0.177786  
      0.706618 -1.909577 11.450120    -0.103717   -0.006624   -0.085407  
      0.885397 -4.968791  8.332744     0.026861    0.019291   -0.102191  
      2.059819  0.321838  3.370297     0.229121    0.052804   -0.103355  
      4.926769  1.907993  6.495687     0.063357    0.211384   -0.085992  
 
  55 f  =   15.414386 THz    96.851444 2PiTHz  514.168574 cm-1    63.748750 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505     0.142201   -0.009847    0.080444  
     -3.229173  2.434061  9.317782    -0.054220   -0.016043    0.112198  
      1.304352 -2.442628  4.678613     0.014124    0.031504    0.009351  
      0.371867 -2.353792  5.205579     0.032852    0.160564    0.018684  
      1.298274 -2.431126  3.602304    -0.015857   -0.041276    0.002748  
      2.157684 -2.849093  5.190202    -0.072064   -0.207229   -0.041855  
     -5.129782 -1.653363  9.764177    -0.020664    0.048821   -0.041342  
     -4.283291 -3.291702  7.867314     0.062417   -0.030321    0.012482  
     -3.419987 -0.781169  7.914442    -0.019250    0.102173    0.133419  
     -1.796066  0.154280  9.826000    -0.202493    0.082313   -0.045005  
     -1.749158  1.385612  2.466776    -0.077131    0.115919   -0.108278  
     -1.709667  1.129522  7.372826    -0.156220    0.112082    0.010232  
     -1.039995  1.901622  4.936797    -0.089979    0.079821    0.026910  
     -0.851118  3.569713  6.973285    -0.065419   -0.079959    0.037403  
     -0.835055 -1.356524  7.852852     0.093693   -0.053496    0.066753  
     -0.610196 -1.070060 11.907301     0.076933   -0.056929    0.120157  
     -3.580179  1.172877  9.176910     0.166228   -0.112332   -0.086370  
      0.696246 -3.474968  7.743046    -0.079929    0.036977   -0.021541  
      0.750165  5.649720  6.698012     0.041916    0.018829    0.011516  
      0.783209  1.234735  3.101821     0.040187    0.026346   -0.094176  
      0.872864 -1.816218  9.847395    -0.056440    0.034290   -0.041840  
      0.879211  1.556855  6.755919     0.121066   -0.071607   -0.020233  
      1.468826 -4.918149  9.840393     0.009745   -0.047696    0.077863  
      1.815777 -1.113274  7.497320    -0.171350    0.141922   -0.069973  
      1.864166 -0.431208  4.903998    -0.106191    0.002317    0.111288  
      1.884584 -5.806647  7.371634    -0.149597    0.006701    0.028935  
      2.018662 -1.262768 12.173895    -0.121192    0.077869    0.017197  
      2.133962 -0.926645  2.363731    -0.139148    0.052241   -0.041214  
      3.391901  1.196360  3.442565     0.068416    0.013551   -0.109754  
      3.696679  0.915100  6.665664    -0.078923    0.034968   -0.021832  
      4.523905  3.418492  6.999210     0.099733   -0.049705   -0.015892  
     -4.686787 -1.746852  8.198351    -0.024611    0.016571   -0.137628  
     -1.931722 -0.218992  8.242230     0.159032   -0.054043   -0.145563  
     -1.924725 -0.274092 11.388279     0.196702    0.067490   -0.014123  
     -0.744548  5.083034  6.421264    -0.032884   -0.032078    0.014253  
     -0.638839  2.012520  6.518935     0.150375   -0.176819    0.071536  
     -0.599325  2.044698  3.386725    -0.078935   -0.116820   -0.024887  
      0.655481 -1.919733  8.242793     0.144577   -0.025239   -0.030462  
      0.706618 -1.909577 11.450120     0.023610   -0.162575   -0.093251  
      0.885397 -4.968791  8.332744     0.055205    0.165780    0.145825  
      2.059819  0.321838  3.370297     0.073333    0.021597    0.129452  
      4.926769  1.907993  6.495687    -0.192748   -0.041718   -0.019032  
 
  56 f  =   14.579182 THz    91.603699 2PiTHz  486.309151 cm-1    60.294623 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505    -0.074441    0.050160   -0.073947  
     -3.229173  2.434061  9.317782    -0.345396    0.002238    0.003036  
      1.304352 -2.442628  4.678613     0.067418    0.028250    0.012103  
      0.371867 -2.353792  5.205579     0.075012    0.281896    0.020510  
      1.298274 -2.431126  3.602304     0.008541    0.002144    0.006741  
      2.157684 -2.849093  5.190202    -0.072457   -0.305441   -0.055780  
     -5.129782 -1.653363  9.764177     0.062726    0.004540    0.005414  
     -4.283291 -3.291702  7.867314    -0.084751   -0.004093    0.029484  
     -3.419987 -0.781169  7.914442    -0.018042    0.027300    0.076589  
     -1.796066  0.154280  9.826000    -0.250504    0.162879    0.016293  
     -1.749158  1.385612  2.466776     0.024870    0.017694    0.063392  
     -1.709667  1.129522  7.372826     0.067126   -0.022728   -0.004193  
     -1.039995  1.901622  4.936797     0.090565   -0.005004   -0.010877  
     -0.851118  3.569713  6.973285     0.036734    0.009116   -0.032027  
     -0.835055 -1.356524  7.852852    -0.126131   -0.101201   -0.218358  
     -0.610196 -1.070060 11.907301    -0.056088    0.018699    0.143211  
     -3.580179  1.172877  9.176910     0.389723   -0.187999    0.049202  
      0.696246 -3.474968  7.743046     0.037016   -0.051977    0.060249  
      0.750165  5.649720  6.698012    -0.024268    0.016934   -0.045496  
      0.783209  1.234735  3.101821    -0.013407   -0.031676    0.106596  
      0.872864 -1.816218  9.847395     0.141097   -0.070626    0.022457  
      0.879211  1.556855  6.755919    -0.064921    0.006200   -0.034765  
      1.468826 -4.918149  9.840393    -0.045209    0.084254   -0.039977  
      1.815777 -1.113274  7.497320     0.154706   -0.067949    0.024207  
      1.864166 -0.431208  4.903998    -0.062089    0.235235    0.014295  
      1.884584 -5.806647  7.371634     0.032730    0.006555   -0.039540  
      2.018662 -1.262768 12.173895     0.077027   -0.011583   -0.008509  
      2.133962 -0.926645  2.363731     0.016155   -0.006983   -0.015292  
      3.391901  1.196360  3.442565    -0.042854    0.011980    0.057323  
      3.696679  0.915100  6.665664     0.010233   -0.002184    0.008685  
      4.523905  3.418492  6.999210    -0.012594   -0.014903   -0.026355  
     -4.686787 -1.746852  8.198351     0.070665   -0.006685    0.043253  
     -1.931722 -0.218992  8.242230    -0.058644    0.065036    0.033444  
     -1.924725 -0.274092 11.388279    -0.061540    0.008597   -0.047576  
     -0.744548  5.083034  6.421264     0.010303   -0.023201   -0.029246  
     -0.638839  2.012520  6.518935    -0.061554    0.026518   -0.050580  
     -0.599325  2.044698  3.386725     0.077148    0.011467    0.035858  
      0.655481 -1.919733  8.242793    -0.014173   -0.014877   -0.052495  
      0.706618 -1.909577 11.450120    -0.004507    0.036123    0.116510  
      0.885397 -4.968791  8.332744    -0.034267   -0.132039   -0.057520  
      2.059819  0.321838  3.370297    -0.005011   -0.005197   -0.044438  
      4.926769  1.907993  6.495687     0.076223   -0.044789   -0.027784  
 
  57 f  =   14.109099 THz    88.650083 2PiTHz  470.628884 cm-1    58.350519 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505     0.042785    0.119420    0.228993  
     -3.229173  2.434061  9.317782     0.115305    0.040185   -0.147447  
      1.304352 -2.442628  4.678613    -0.022607   -0.074294    0.029011  
      0.371867 -2.353792  5.205579    -0.025966   -0.122422    0.009633  
      1.298274 -2.431126  3.602304     0.027523    0.093701    0.020122  
      2.157684 -2.849093  5.190202    -0.025389   -0.060507    0.020372  
     -5.129782 -1.653363  9.764177    -0.100725    0.003173   -0.004101  
     -4.283291 -3.291702  7.867314     0.063898    0.006553   -0.061771  
     -3.419987 -0.781169  7.914442     0.033904   -0.036250   -0.063581  
     -1.796066  0.154280  9.826000    -0.089756    0.198050   -0.031915  
     -1.749158  1.385612  2.466776     0.065282   -0.059773   -0.083468  
     -1.709667  1.129522  7.372826     0.092714   -0.072919   -0.021113  
     -1.039995  1.901622  4.936797     0.195459   -0.087086    0.057278  
     -0.851118  3.569713  6.973285    -0.037096    0.001286   -0.005868  
     -0.835055 -1.356524  7.852852     0.027086    0.029595   -0.030284  
     -0.610196 -1.070060 11.907301     0.003920   -0.015123    0.208213  
     -3.580179  1.172877  9.176910    -0.048933    0.014821    0.162033  
      0.696246 -3.474968  7.743046    -0.045716    0.049721    0.126637  
      0.750165  5.649720  6.698012    -0.008887    0.034678    0.117503  
      0.783209  1.234735  3.101821    -0.115485   -0.040726    0.161849  
      0.872864 -1.816218  9.847395     0.036474   -0.146949   -0.027999  
      0.879211  1.556855  6.755919    -0.065896   -0.152044   -0.161149  
      1.468826 -4.918149  9.840393    -0.288634   -0.019603    0.063522  
      1.815777 -1.113274  7.497320    -0.062903    0.027500   -0.079481  
      1.864166 -0.431208  4.903998    -0.044199   -0.034739   -0.141185  
      1.884584 -5.806647  7.371634    -0.083500   -0.090979   -0.003050  
      2.018662 -1.262768 12.173895    -0.019976   -0.037574    0.020401  
      2.133962 -0.926645  2.363731    -0.009505   -0.144319    0.119150  
      3.391901  1.196360  3.442565     0.111589   -0.014839    0.159535  
      3.696679  0.915100  6.665664    -0.050007    0.030834   -0.170517  
      4.523905  3.418492  6.999210     0.044161    0.007946   -0.163401  
     -4.686787 -1.746852  8.198351     0.006723   -0.010135   -0.012435  
     -1.931722 -0.218992  8.242230     0.037104   -0.037735   -0.056188  
     -1.924725 -0.274092 11.388279     0.067908   -0.049720   -0.079879  
     -0.744548  5.083034  6.421264     0.011256    0.022510    0.004236  
     -0.638839  2.012520  6.518935     0.034255    0.034849    0.070693  
     -0.599325  2.044698  3.386725    -0.104154    0.064839    0.066108  
      0.655481 -1.919733  8.242793    -0.007695    0.077976   -0.034912  
      0.706618 -1.909577 11.450120    -0.011311    0.030426   -0.049036  
      0.885397 -4.968791  8.332744     0.112232    0.063449    0.011510  
      2.059819  0.321838  3.370297     0.089902    0.195366   -0.269559  
      4.926769  1.907993  6.495687    -0.031531   -0.043177    0.074967  
 
  58 f  =   14.008713 THz    88.019342 2PiTHz  467.280381 cm-1    57.935357 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505     0.004206    0.065290    0.073228  
     -3.229173  2.434061  9.317782    -0.250766   -0.070569    0.063933  
      1.304352 -2.442628  4.678613     0.029550   -0.043287    0.005391  
      0.371867 -2.353792  5.205579     0.045993    0.116366    0.027073  
      1.298274 -2.431126  3.602304    -0.002418   -0.063688   -0.000898  
      2.157684 -2.849093  5.190202     0.015745   -0.036647    0.001604  
     -5.129782 -1.653363  9.764177     0.048611    0.044580   -0.005069  
     -4.283291 -3.291702  7.867314     0.168152    0.010398    0.015566  
     -3.419987 -0.781169  7.914442    -0.014419    0.016462    0.137633  
     -1.796066  0.154280  9.826000     0.161604   -0.346958   -0.040942  
     -1.749158  1.385612  2.466776     0.047299   -0.188291   -0.047521  
     -1.709667  1.129522  7.372826     0.060559   -0.001695    0.020078  
     -1.039995  1.901622  4.936797     0.194361   -0.071333    0.018661  
     -0.851118  3.569713  6.973285    -0.034325    0.004082    0.020253  
     -0.835055 -1.356524  7.852852     0.088642    0.121748    0.245410  
     -0.610196 -1.070060 11.907301    -0.018375   -0.021538   -0.279928  
     -3.580179  1.172877  9.176910     0.146805    0.011982   -0.119000  
      0.696246 -3.474968  7.743046    -0.025681    0.006800   -0.152088  
      0.750165  5.649720  6.698012     0.050518   -0.042638   -0.061129  
      0.783209  1.234735  3.101821    -0.059559   -0.000896    0.202740  
      0.872864 -1.816218  9.847395    -0.191901    0.118732    0.017327  
      0.879211  1.556855  6.755919    -0.067599   -0.125093   -0.130790  
      1.468826 -4.918149  9.840393    -0.017646   -0.109200    0.028276  
      1.815777 -1.113274  7.497320    -0.077366    0.025126   -0.027032  
      1.864166 -0.431208  4.903998    -0.026955    0.230848   -0.034210  
      1.884584 -5.806647  7.371634     0.075484    0.028500    0.027713  
      2.018662 -1.262768 12.173895    -0.002913    0.165125   -0.006824  
      2.133962 -0.926645  2.363731    -0.082114   -0.115429    0.014167  
      3.391901  1.196360  3.442565    -0.004769   -0.000126    0.141595  
      3.696679  0.915100  6.665664    -0.018250    0.021196   -0.094885  
      4.523905  3.418492  6.999210    -0.177187    0.001419    0.009395  
     -4.686787 -1.746852  8.198351    -0.003370    0.008127   -0.026658  
     -1.931722 -0.218992  8.242230    -0.012151    0.022433   -0.024252  
     -1.924725 -0.274092 11.388279     0.008553    0.046694   -0.055263  
     -0.744548  5.083034  6.421264     0.063651   -0.009215   -0.002805  
     -0.638839  2.012520  6.518935     0.013029    0.017257    0.042719  
     -0.599325  2.044698  3.386725    -0.064019    0.001522    0.001528  
      0.655481 -1.919733  8.242793     0.004488   -0.007766    0.054871  
      0.706618 -1.909577 11.450120     0.014272    0.038108   -0.001356  
      0.885397 -4.968791  8.332744    -0.024377    0.043670    0.009850  
      2.059819  0.321838  3.370297    -0.041917    0.021762   -0.125505  
      4.926769  1.907993  6.495687    -0.005292   -0.014164    0.076616  
 
  59 f  =   13.787878 THz    86.631794 2PiTHz  459.914115 cm-1    57.022057 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505     0.032208   -0.025698   -0.018718  
     -3.229173  2.434061  9.317782    -0.086714    0.032724    0.005530  
      1.304352 -2.442628  4.678613     0.007249   -0.037995    0.003894  
      0.371867 -2.353792  5.205579     0.014339    0.003917    0.014168  
      1.298274 -2.431126  3.602304     0.009155   -0.009771    0.002514  
      2.157684 -2.849093  5.190202    -0.020193   -0.093919   -0.013164  
     -5.129782 -1.653363  9.764177    -0.249381    0.226527    0.004314  
     -4.283291 -3.291702  7.867314     0.232594    0.007080   -0.260987  
     -3.419987 -0.781169  7.914442    -0.014298    0.001378   -0.133499  
     -1.796066  0.154280  9.826000     0.008437    0.163541    0.007646  
     -1.749158  1.385612  2.466776    -0.012980   -0.158294    0.017145  
     -1.709667  1.129522  7.372826     0.143880   -0.103855    0.008733  
     -1.039995  1.901622  4.936797    -0.135731   -0.244480   -0.023517  
     -0.851118  3.569713  6.973285    -0.055839    0.023468    0.325766  
     -0.835055 -1.356524  7.852852     0.047487    0.101597   -0.117961  
     -0.610196 -1.070060 11.907301     0.003188   -0.001934    0.042525  
     -3.580179  1.172877  9.176910     0.092765    0.034049    0.035622  
      0.696246 -3.474968  7.743046     0.005601   -0.028730   -0.192594  
      0.750165  5.649720  6.698012    -0.044450    0.126978    0.169425  
      0.783209  1.234735  3.101821    -0.010023   -0.004463   -0.030911  
      0.872864 -1.816218  9.847395     0.079156    0.141312    0.014654  
      0.879211  1.556855  6.755919    -0.046623   -0.050508    0.093991  
      1.468826 -4.918149  9.840393     0.170452   -0.095478   -0.015106  
      1.815777 -1.113274  7.497320    -0.049581    0.034007    0.028955  
      1.864166 -0.431208  4.903998    -0.064001   -0.121205   -0.031248  
      1.884584 -5.806647  7.371634    -0.153657   -0.092922   -0.005055  
      2.018662 -1.262768 12.173895     0.015788    0.145948   -0.020426  
      2.133962 -0.926645  2.363731     0.171709    0.074860    0.006976  
      3.391901  1.196360  3.442565     0.043372   -0.081556   -0.139345  
      3.696679  0.915100  6.665664     0.042589   -0.002303    0.074961  
      4.523905  3.418492  6.999210    -0.189476   -0.013015    0.164141  
     -4.686787 -1.746852  8.198351    -0.021813   -0.004440   -0.018697  
     -1.931722 -0.218992  8.242230    -0.032070   -0.005081    0.038041  
     -1.924725 -0.274092 11.388279     0.046608    0.006722   -0.030322  
     -0.744548  5.083034  6.421264     0.050755   -0.008833    0.032589  
     -0.638839  2.012520  6.518935    -0.034908    0.038339    0.034289  
     -0.599325  2.044698  3.386725    -0.029909   -0.002247   -0.071181  
      0.655481 -1.919733  8.242793    -0.042454   -0.043751   -0.037094  
      0.706618 -1.909577 11.450120     0.031362    0.007193    0.072296  
      0.885397 -4.968791  8.332744    -0.011705   -0.008967   -0.020273  
      2.059819  0.321838  3.370297    -0.014989    0.002824   -0.015909  
      4.926769  1.907993  6.495687     0.055064    0.017609    0.009024  
 
  60 f  =   13.698518 THz    86.070330 2PiTHz  456.933390 cm-1    56.652495 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505     0.047174   -0.047491   -0.053866  
     -3.229173  2.434061  9.317782     0.081283    0.057922   -0.474474  
      1.304352 -2.442628  4.678613     0.015487    0.061682    0.017111  
      0.371867 -2.353792  5.205579    -0.034394   -0.128783   -0.028720  
      1.298274 -2.431126  3.602304     0.090635    0.338929    0.018321  
      2.157684 -2.849093  5.190202    -0.073765   -0.173476   -0.011057  
     -5.129782 -1.653363  9.764177     0.102090   -0.013867   -0.011013  
     -4.283291 -3.291702  7.867314     0.171565    0.016817    0.106909  
     -3.419987 -0.781169  7.914442     0.068188   -0.144905    0.059351  
     -1.796066  0.154280  9.826000    -0.112477   -0.071988    0.005888  
     -1.749158  1.385612  2.466776    -0.007175   -0.163905    0.013424  
     -1.709667  1.129522  7.372826    -0.150631    0.079408    0.018195  
     -1.039995  1.901622  4.936797    -0.017945    0.047431   -0.027693  
     -0.851118  3.569713  6.973285    -0.001435   -0.017833   -0.018052  
     -0.835055 -1.356524  7.852852    -0.060470   -0.063082    0.050636  
     -0.610196 -1.070060 11.907301     0.019060   -0.043041   -0.040916  
     -3.580179  1.172877  9.176910    -0.021117   -0.065645    0.432051  
      0.696246 -3.474968  7.743046     0.009662    0.005196   -0.004226  
      0.750165  5.649720  6.698012     0.024822    0.001409   -0.098136  
      0.783209  1.234735  3.101821     0.014792    0.042655   -0.016150  
      0.872864 -1.816218  9.847395    -0.040007    0.049281   -0.008470  
      0.879211  1.556855  6.755919     0.086470    0.100922    0.010426  
      1.468826 -4.918149  9.840393     0.051631   -0.026779    0.000645  
      1.815777 -1.113274  7.497320     0.050347   -0.025989    0.017909  
      1.864166 -0.431208  4.903998     0.034433    0.062699    0.100966  
      1.884584 -5.806647  7.371634    -0.001636    0.030337   -0.018378  
      2.018662 -1.262768 12.173895    -0.019288    0.232252   -0.010763  
      2.133962 -0.926645  2.363731    -0.095024    0.017106   -0.056172  
      3.391901  1.196360  3.442565    -0.032384    0.003407   -0.009323  
      3.696679  0.915100  6.665664    -0.004449    0.043418   -0.000452  
      4.523905  3.418492  6.999210    -0.207942   -0.027710    0.063340  
     -4.686787 -1.746852  8.198351    -0.054560    0.014564   -0.032940  
     -1.931722 -0.218992  8.242230    -0.026336   -0.015727    0.034671  
     -1.924725 -0.274092 11.388279     0.062460    0.008124    0.033161  
     -0.744548  5.083034  6.421264     0.039059   -0.013629   -0.004726  
     -0.638839  2.012520  6.518935     0.031601   -0.044742   -0.021141  
     -0.599325  2.044698  3.386725    -0.020520   -0.000046   -0.068192  
      0.655481 -1.919733  8.242793    -0.019802    0.011308   -0.042023  
      0.706618 -1.909577 11.450120     0.048088   -0.041686   -0.004837  
      0.885397 -4.968791  8.332744    -0.035507    0.001245   -0.013572  
      2.059819  0.321838  3.370297    -0.048073   -0.001806    0.043419  
      4.926769  1.907993  6.495687     0.024650   -0.012277    0.012436  
 
  61 f  =   13.615651 THz    85.549659 2PiTHz  454.169235 cm-1    56.309783 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505    -0.084078   -0.009800    0.013303  
     -3.229173  2.434061  9.317782    -0.164513    0.016534   -0.302788  
      1.304352 -2.442628  4.678613     0.039749   -0.038922    0.010621  
      0.371867 -2.353792  5.205579     0.012430   -0.045745   -0.002987  
      1.298274 -2.431126  3.602304     0.071654    0.182998    0.010736  
      2.157684 -2.849093  5.190202    -0.034652   -0.163209   -0.000201  
     -5.129782 -1.653363  9.764177    -0.125671   -0.047758    0.018578  
     -4.283291 -3.291702  7.867314    -0.272598   -0.024257   -0.030584  
     -3.419987 -0.781169  7.914442    -0.010450    0.030765   -0.165368  
     -1.796066  0.154280  9.826000     0.161792   -0.085482    0.000700  
     -1.749158  1.385612  2.466776    -0.024835    0.297990   -0.014789  
     -1.709667  1.129522  7.372826     0.119542   -0.026684    0.023566  
     -1.039995  1.901622  4.936797     0.042048    0.019922    0.004989  
     -0.851118  3.569713  6.973285    -0.034931   -0.001393   -0.013876  
     -0.835055 -1.356524  7.852852     0.147982    0.175947    0.108660  
     -0.610196 -1.070060 11.907301    -0.011633    0.025529   -0.092587  
     -3.580179  1.172877  9.176910     0.141121    0.042596    0.245873  
      0.696246 -3.474968  7.743046     0.003397   -0.030548   -0.123201  
      0.750165  5.649720  6.698012     0.021800   -0.025948    0.058642  
      0.783209  1.234735  3.101821     0.005436   -0.023556    0.020919  
      0.872864 -1.816218  9.847395    -0.032200    0.112035   -0.004230  
      0.879211  1.556855  6.755919    -0.089662   -0.100605   -0.005071  
      1.468826 -4.918149  9.840393     0.155748   -0.019230    0.005566  
      1.815777 -1.113274  7.497320    -0.156741    0.077991    0.025941  
      1.864166 -0.431208  4.903998    -0.097368    0.029118    0.007411  
      1.884584 -5.806647  7.371634    -0.052096    0.017133    0.008987  
      2.018662 -1.262768 12.173895    -0.000262   -0.300590    0.015875  
      2.133962 -0.926645  2.363731    -0.029789   -0.026095   -0.044993  
      3.391901  1.196360  3.442565     0.001358    0.015569   -0.055338  
      3.696679  0.915100  6.665664     0.031791   -0.100045    0.061464  
      4.523905  3.418492  6.999210     0.281991    0.038405    0.076060  
     -4.686787 -1.746852  8.198351     0.009825   -0.050555    0.058446  
     -1.931722 -0.218992  8.242230     0.042165    0.014959    0.012105  
     -1.924725 -0.274092 11.388279    -0.020594    0.073583    0.009383  
     -0.744548  5.083034  6.421264     0.038751   -0.025942   -0.023182  
     -0.638839  2.012520  6.518935    -0.021359    0.027555   -0.038547  
     -0.599325  2.044698  3.386725     0.033017   -0.000878    0.032921  
      0.655481 -1.919733  8.242793     0.007989   -0.100004    0.048270  
      0.706618 -1.909577 11.450120    -0.048041    0.001409   -0.053194  
      0.885397 -4.968791  8.332744     0.023721    0.031476    0.075414  
      2.059819  0.321838  3.370297     0.021111   -0.047271   -0.024948  
      4.926769  1.907993  6.495687    -0.071418    0.054971   -0.021621  
 
  62 f  =   13.529240 THz    85.006723 2PiTHz  451.286876 cm-1    55.952416 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505    -0.014689   -0.008125   -0.039284  
     -3.229173  2.434061  9.317782     0.263472   -0.076756    0.004593  
      1.304352 -2.442628  4.678613    -0.013672    0.162617   -0.003703  
      0.371867 -2.353792  5.205579    -0.023754   -0.013539   -0.012180  
      1.298274 -2.431126  3.602304    -0.015748    0.012565   -0.001602  
      2.157684 -2.849093  5.190202     0.044996    0.227691    0.011119  
     -5.129782 -1.653363  9.764177     0.026012    0.022636   -0.026358  
     -4.283291 -3.291702  7.867314    -0.018748   -0.026829    0.050676  
     -3.419987 -0.781169  7.914442    -0.078261    0.082766    0.071227  
     -1.796066  0.154280  9.826000    -0.196908    0.099666    0.024592  
     -1.749158  1.385612  2.466776    -0.068360    0.092760    0.017758  
     -1.709667  1.129522  7.372826     0.187373   -0.158355   -0.053943  
     -1.039995  1.901622  4.936797     0.091367   -0.045149   -0.020346  
     -0.851118  3.569713  6.973285    -0.030851    0.031698    0.082544  
     -0.835055 -1.356524  7.852852     0.095927    0.123545   -0.166511  
     -0.610196 -1.070060 11.907301     0.017634   -0.033454    0.072967  
     -3.580179  1.172877  9.176910    -0.264860   -0.207339    0.000881  
      0.696246 -3.474968  7.743046     0.050159   -0.063473   -0.094629  
      0.750165  5.649720  6.698012     0.052495    0.003412   -0.050448  
      0.783209  1.234735  3.101821     0.044164   -0.009392    0.157804  
      0.872864 -1.816218  9.847395     0.091769    0.121127    0.015506  
      0.879211  1.556855  6.755919    -0.094268   -0.175928   -0.059651  
      1.468826 -4.918149  9.840393     0.088493   -0.023098   -0.029457  
      1.815777 -1.113274  7.497320    -0.107136    0.069338    0.046581  
      1.864166 -0.431208  4.903998     0.105027    0.422447    0.079341  
      1.884584 -5.806647  7.371634    -0.057560    0.027006   -0.009524  
      2.018662 -1.262768 12.173895    -0.018881    0.047871   -0.005119  
      2.133962 -0.926645  2.363731    -0.145653   -0.065289   -0.056490  
      3.391901  1.196360  3.442565    -0.035988    0.005589    0.089934  
      3.696679  0.915100  6.665664    -0.005564   -0.007693    0.016235  
      4.523905  3.418492  6.999210     0.014964   -0.025532    0.107191  
     -4.686787 -1.746852  8.198351    -0.035310   -0.023962   -0.055152  
     -1.931722 -0.218992  8.242230    -0.028964   -0.049044    0.029561  
     -1.924725 -0.274092 11.388279     0.095570    0.068548    0.040237  
     -0.744548  5.083034  6.421264     0.053937    0.039614   -0.061736  
     -0.638839  2.012520  6.518935     0.033341    0.054148   -0.059419  
     -0.599325  2.044698  3.386725     0.036864   -0.093608   -0.025807  
      0.655481 -1.919733  8.242793    -0.014477   -0.106017   -0.003635  
      0.706618 -1.909577 11.450120     0.030825   -0.074793    0.037478  
      0.885397 -4.968791  8.332744    -0.096864   -0.077373    0.023474  
      2.059819  0.321838  3.370297     0.028220   -0.082221   -0.002438  
      4.926769  1.907993  6.495687    -0.059421   -0.010317   -0.080603  
 
  63 f  =   13.432163 THz    84.396769 2PiTHz  448.048730 cm-1    55.550938 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505     0.065491   -0.074199   -0.067950  
     -3.229173  2.434061  9.317782    -0.003230   -0.033778   -0.085329  
      1.304352 -2.442628  4.678613     0.013291    0.061236    0.009160  
      0.371867 -2.353792  5.205579     0.005279    0.054361   -0.000496  
      1.298274 -2.431126  3.602304     0.014156    0.044382    0.005183  
      2.157684 -2.849093  5.190202     0.008920    0.017939   -0.006813  
     -5.129782 -1.653363  9.764177    -0.194006    0.244765    0.005597  
     -4.283291 -3.291702  7.867314     0.018010   -0.013326   -0.298039  
     -3.419987 -0.781169  7.914442    -0.013601    0.027497   -0.025899  
     -1.796066  0.154280  9.826000     0.074901   -0.093146   -0.021526  
     -1.749158  1.385612  2.466776     0.004137    0.062065    0.068686  
     -1.709667  1.129522  7.372826     0.000395    0.053580   -0.012226  
     -1.039995  1.901622  4.936797    -0.276958   -0.194261   -0.025251  
     -0.851118  3.569713  6.973285    -0.032814   -0.019125    0.291712  
     -0.835055 -1.356524  7.852852    -0.000206   -0.020244    0.105734  
     -0.610196 -1.070060 11.907301     0.000016   -0.046202   -0.072771  
     -3.580179  1.172877  9.176910    -0.031216   -0.057223    0.050513  
      0.696246 -3.474968  7.743046     0.059927    0.007777    0.227757  
      0.750165  5.649720  6.698012     0.035942   -0.071637    0.036808  
      0.783209  1.234735  3.101821     0.047121   -0.042628   -0.042642  
      0.872864 -1.816218  9.847395    -0.116460   -0.172421    0.007955  
      0.879211  1.556855  6.755919     0.034711    0.025263    0.098465  
      1.468826 -4.918149  9.840393    -0.263630    0.147528    0.002347  
      1.815777 -1.113274  7.497320     0.013836   -0.040588    0.007051  
      1.864166 -0.431208  4.903998     0.050404    0.218225    0.062770  
      1.884584 -5.806647  7.371634     0.142845    0.116293    0.003588  
      2.018662 -1.262768 12.173895    -0.008040   -0.048709    0.021217  
      2.133962 -0.926645  2.363731    -0.056365    0.035215   -0.095546  
      3.391901  1.196360  3.442565    -0.064352    0.045878    0.130719  
      3.696679  0.915100  6.665664    -0.023876    0.068338   -0.089404  
      4.523905  3.418492  6.999210     0.075037    0.009687   -0.278069  
     -4.686787 -1.746852  8.198351     0.013612   -0.027810    0.004733  
     -1.931722 -0.218992  8.242230     0.022909    0.045175   -0.073868  
     -1.924725 -0.274092 11.388279     0.045931    0.055746    0.017563  
     -0.744548  5.083034  6.421264    -0.016611   -0.085532    0.006052  
     -0.638839  2.012520  6.518935     0.050525    0.006292   -0.047353  
     -0.599325  2.044698  3.386725     0.137241   -0.011899    0.004635  
      0.655481 -1.919733  8.242793     0.015834   -0.002083    0.094210  
      0.706618 -1.909577 11.450120     0.037770    0.002843   -0.057497  
      0.885397 -4.968791  8.332744    -0.091655   -0.055761    0.007607  
      2.059819  0.321838  3.370297     0.055571   -0.079340    0.026518  
      4.926769  1.907993  6.495687     0.044535   -0.014124    0.014093  
 
  64 f  =   13.050987 THz    82.001769 2PiTHz  435.334062 cm-1    53.974520 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505    -0.041827    0.031035   -0.039012  
     -3.229173  2.434061  9.317782    -0.052063    0.039656    0.022836  
      1.304352 -2.442628  4.678613     0.024626    0.006343   -0.040026  
      0.371867 -2.353792  5.205579     0.013558    0.044899   -0.029996  
      1.298274 -2.431126  3.602304     0.013254    0.007713   -0.019845  
      2.157684 -2.849093  5.190202     0.009583    0.001730   -0.016224  
     -5.129782 -1.653363  9.764177    -0.206059   -0.123616   -0.009371  
     -4.283291 -3.291702  7.867314     0.079205   -0.031626    0.012236  
     -3.419987 -0.781169  7.914442    -0.047652    0.033331   -0.291741  
     -1.796066  0.154280  9.826000     0.198953    0.307121    0.000888  
     -1.749158  1.385612  2.466776     0.034354   -0.083654   -0.019644  
     -1.709667  1.129522  7.372826     0.031896   -0.054518    0.040798  
     -1.039995  1.901622  4.936797     0.020088    0.104638    0.020094  
     -0.851118  3.569713  6.973285     0.098648   -0.019401   -0.149927  
     -0.835055 -1.356524  7.852852     0.059082    0.048584   -0.133703  
     -0.610196 -1.070060 11.907301    -0.009160   -0.048454    0.000185  
     -3.580179  1.172877  9.176910     0.047089    0.036614    0.008968  
      0.696246 -3.474968  7.743046    -0.037247   -0.008661   -0.021716  
      0.750165  5.649720  6.698012     0.177026   -0.345104    0.201792  
      0.783209  1.234735  3.101821     0.036460    0.048361   -0.048223  
      0.872864 -1.816218  9.847395     0.004853    0.008481    0.026709  
      0.879211  1.556855  6.755919     0.005943   -0.003726   -0.002140  
      1.468826 -4.918149  9.840393     0.025903    0.035843    0.005100  
      1.815777 -1.113274  7.497320    -0.051852    0.038896   -0.025574  
      1.864166 -0.431208  4.903998    -0.029445   -0.040511    0.023506  
      1.884584 -5.806647  7.371634     0.254325    0.145821   -0.032561  
      2.018662 -1.262768 12.173895     0.021037    0.150849   -0.022277  
      2.133962 -0.926645  2.363731    -0.335236   -0.096230    0.014059  
      3.391901  1.196360  3.442565    -0.129368    0.177547    0.082657  
      3.696679  0.915100  6.665664    -0.026692    0.020480    0.016310  
      4.523905  3.418492  6.999210    -0.134198   -0.012277   -0.024988  
     -4.686787 -1.746852  8.198351    -0.023852   -0.056910   -0.039379  
     -1.931722 -0.218992  8.242230    -0.016493   -0.088698    0.010380  
     -1.924725 -0.274092 11.388279     0.051783    0.031988   -0.014458  
     -0.744548  5.083034  6.421264    -0.117442    0.052361    0.058477  
     -0.638839  2.012520  6.518935    -0.005590   -0.085248    0.061483  
     -0.599325  2.044698  3.386725     0.012625   -0.068351    0.036712  
      0.655481 -1.919733  8.242793     0.034903   -0.020343    0.026679  
      0.706618 -1.909577 11.450120     0.049220    0.014466    0.066534  
      0.885397 -4.968791  8.332744     0.065700   -0.011377   -0.029257  
      2.059819  0.321838  3.370297    -0.076286   -0.043485    0.111446  
      4.926769  1.907993  6.495687     0.006091   -0.020644    0.030468  
 
  65 f  =   12.844696 THz    80.705606 2PiTHz  428.452945 cm-1    53.121371 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505     0.037992   -0.014395    0.042860  
     -3.229173  2.434061  9.317782     0.011956    0.022585    0.021890  
      1.304352 -2.442628  4.678613     0.004646    0.049514    0.012745  
      0.371867 -2.353792  5.205579     0.009183    0.037695    0.014634  
      1.298274 -2.431126  3.602304     0.003494    0.041819    0.005225  
      2.157684 -2.849093  5.190202     0.010043    0.043646    0.005769  
     -5.129782 -1.653363  9.764177    -0.295162    0.020293   -0.036692  
     -4.283291 -3.291702  7.867314    -0.070322   -0.011010   -0.056679  
     -3.419987 -0.781169  7.914442     0.021918    0.038069   -0.166006  
     -1.796066  0.154280  9.826000     0.133479    0.037946    0.012910  
     -1.749158  1.385612  2.466776    -0.034427    0.061005   -0.053189  
     -1.709667  1.129522  7.372826    -0.321149    0.148661   -0.054293  
     -1.039995  1.901622  4.936797     0.131055    0.011047    0.024662  
     -0.851118  3.569713  6.973285     0.005154   -0.018608    0.015896  
     -0.835055 -1.356524  7.852852    -0.186250   -0.286088   -0.040512  
     -0.610196 -1.070060 11.907301     0.006445   -0.030909   -0.055284  
     -3.580179  1.172877  9.176910    -0.075164   -0.055846   -0.046884  
      0.696246 -3.474968  7.743046     0.013956    0.028796   -0.122883  
      0.750165  5.649720  6.698012     0.003193   -0.035795    0.225271  
      0.783209  1.234735  3.101821    -0.019879    0.011915    0.132204  
      0.872864 -1.816218  9.847395     0.010551    0.069349    0.005404  
      0.879211  1.556855  6.755919     0.112365    0.172158   -0.164925  
      1.468826 -4.918149  9.840393     0.060184   -0.199863   -0.012462  
      1.815777 -1.113274  7.497320     0.213676   -0.145732   -0.006377  
      1.864166 -0.431208  4.903998     0.083475    0.212712    0.023120  
      1.884584 -5.806647  7.371634    -0.066220    0.008310    0.096880  
      2.018662 -1.262768 12.173895     0.025359   -0.086656    0.081022  
      2.133962 -0.926645  2.363731     0.051755   -0.056551   -0.013010  
      3.391901  1.196360  3.442565     0.067947   -0.115651    0.082243  
      3.696679  0.915100  6.665664     0.016129   -0.021601   -0.051680  
      4.523905  3.418492  6.999210     0.009768   -0.015036    0.158963  
     -4.686787 -1.746852  8.198351     0.120740   -0.000525    0.027882  
     -1.931722 -0.218992  8.242230     0.036067    0.042304   -0.047757  
     -1.924725 -0.274092 11.388279    -0.020331    0.063039    0.125842  
     -0.744548  5.083034  6.421264     0.041162   -0.084115   -0.122482  
     -0.638839  2.012520  6.518935    -0.017189   -0.033235    0.062084  
     -0.599325  2.044698  3.386725    -0.085757   -0.006933   -0.014617  
      0.655481 -1.919733  8.242793     0.029014    0.039223   -0.037994  
      0.706618 -1.909577 11.450120     0.070664   -0.038477    0.084382  
      0.885397 -4.968791  8.332744    -0.103254    0.103813    0.042609  
      2.059819  0.321838  3.370297     0.017742   -0.000942   -0.111137  
      4.926769  1.907993  6.495687    -0.067270    0.038098   -0.065010  
 
  66 f  =   12.581528 THz    79.052074 2PiTHz  419.674614 cm-1    52.032997 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505     0.008352   -0.014168    0.079814  
     -3.229173  2.434061  9.317782    -0.004862    0.035711    0.049077  
      1.304352 -2.442628  4.678613     0.002531   -0.054837   -0.025502  
      0.371867 -2.353792  5.205579     0.002516   -0.025719   -0.013102  
      1.298274 -2.431126  3.602304     0.004794   -0.035591   -0.014177  
      2.157684 -2.849093  5.190202     0.010382   -0.010653   -0.014412  
     -5.129782 -1.653363  9.764177     0.078457    0.052563   -0.013155  
     -4.283291 -3.291702  7.867314     0.027617    0.019168   -0.051475  
     -3.419987 -0.781169  7.914442     0.112969   -0.168923    0.129618  
     -1.796066  0.154280  9.826000    -0.080875   -0.058353   -0.007111  
     -1.749158  1.385612  2.466776    -0.040468    0.111577    0.018472  
     -1.709667  1.129522  7.372826     0.038011    0.092299   -0.047148  
     -1.039995  1.901622  4.936797    -0.093527   -0.207265   -0.032265  
     -0.851118  3.569713  6.973285    -0.024032    0.040574    0.219723  
     -0.835055 -1.356524  7.852852    -0.141306   -0.153804    0.024937  
     -0.610196 -1.070060 11.907301     0.031011    0.051997    0.139514  
     -3.580179  1.172877  9.176910     0.005770    0.085126   -0.000391  
      0.696246 -3.474968  7.743046    -0.053297    0.038100   -0.054133  
      0.750165  5.649720  6.698012     0.080610   -0.173813   -0.120942  
      0.783209  1.234735  3.101821    -0.014994    0.011741    0.042529  
      0.872864 -1.816218  9.847395     0.161389    0.087038   -0.046575  
      0.879211  1.556855  6.755919    -0.032667   -0.028144    0.069772  
      1.468826 -4.918149  9.840393     0.120293   -0.103776    0.004108  
      1.815777 -1.113274  7.497320     0.112899   -0.039572    0.039393  
      1.864166 -0.431208  4.903998    -0.081309   -0.138417   -0.067130  
      1.884584 -5.806647  7.371634     0.229578    0.100929    0.008829  
      2.018662 -1.262768 12.173895    -0.088895   -0.063682   -0.004996  
      2.133962 -0.926645  2.363731    -0.245365   -0.234808    0.071605  
      3.391901  1.196360  3.442565    -0.086003    0.182722    0.129836  
      3.696679  0.915100  6.665664     0.031125   -0.052011    0.040908  
      4.523905  3.418492  6.999210     0.102965   -0.003974    0.252817  
     -4.686787 -1.746852  8.198351    -0.056997    0.010987   -0.104398  
     -1.931722 -0.218992  8.242230     0.051053    0.124183   -0.093908  
     -1.924725 -0.274092 11.388279     0.036117    0.010782    0.026306  
     -0.744548  5.083034  6.421264    -0.065030   -0.007528    0.006534  
     -0.638839  2.012520  6.518935     0.032602    0.181388   -0.111103  
     -0.599325  2.044698  3.386725    -0.022003    0.075029   -0.037856  
      0.655481 -1.919733  8.242793    -0.063425    0.086570   -0.103747  
      0.706618 -1.909577 11.450120    -0.121189   -0.071149   -0.073716  
      0.885397 -4.968791  8.332744     0.128313    0.081885   -0.034472  
      2.059819  0.321838  3.370297    -0.017952   -0.052502   -0.110978  
      4.926769  1.907993  6.495687    -0.027127    0.027466   -0.006332  
 
  67 f  =   12.533083 THz    78.747685 2PiTHz  418.058660 cm-1    51.832644 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505    -0.003853    0.041606    0.006062  
     -3.229173  2.434061  9.317782    -0.053008    0.004366    0.022783  
      1.304352 -2.442628  4.678613     0.011888   -0.027990    0.001257  
      0.371867 -2.353792  5.205579     0.009901    0.007695    0.002216  
      1.298274 -2.431126  3.602304     0.012215   -0.016266   -0.000401  
      2.157684 -2.849093  5.190202     0.029880    0.023831   -0.004751  
     -5.129782 -1.653363  9.764177    -0.087338   -0.000485   -0.065511  
     -4.283291 -3.291702  7.867314     0.117739    0.002547    0.219632  
     -3.419987 -0.781169  7.914442     0.067047   -0.076298   -0.068338  
     -1.796066  0.154280  9.826000     0.109354    0.035762    0.040367  
     -1.749158  1.385612  2.466776    -0.161640   -0.056512    0.008460  
     -1.709667  1.129522  7.372826     0.011197    0.004994    0.010828  
     -1.039995  1.901622  4.936797     0.282803   -0.028849   -0.034649  
     -0.851118  3.569713  6.973285    -0.020179    0.004726    0.186645  
     -0.835055 -1.356524  7.852852    -0.029411   -0.037569    0.058743  
     -0.610196 -1.070060 11.907301     0.088918    0.044507   -0.054488  
     -3.580179  1.172877  9.176910     0.004390    0.068781   -0.006444  
      0.696246 -3.474968  7.743046     0.024941   -0.004160    0.372870  
      0.750165  5.649720  6.698012    -0.043511    0.062367    0.134388  
      0.783209  1.234735  3.101821     0.055929    0.105939    0.198796  
      0.872864 -1.816218  9.847395    -0.092405   -0.131728   -0.045871  
      0.879211  1.556855  6.755919    -0.057930   -0.089552   -0.117137  
      1.468826 -4.918149  9.840393     0.133584    0.277948   -0.038326  
      1.815777 -1.113274  7.497320     0.029214    0.012582   -0.011133  
      1.864166 -0.431208  4.903998    -0.115430    0.005427    0.037356  
      1.884584 -5.806647  7.371634     0.018629    0.024514   -0.073835  
      2.018662 -1.262768 12.173895    -0.149120    0.048823    0.081945  
      2.133962 -0.926645  2.363731     0.114526    0.035207   -0.019634  
      3.391901  1.196360  3.442565    -0.088948    0.091510   -0.142889  
      3.696679  0.915100  6.665664     0.032509   -0.034240    0.181961  
      4.523905  3.418492  6.999210     0.067533   -0.003892    0.007311  
     -4.686787 -1.746852  8.198351    -0.047820    0.023326   -0.132855  
     -1.931722 -0.218992  8.242230     0.051372    0.024543    0.067927  
     -1.924725 -0.274092 11.388279     0.049829   -0.076771    0.032209  
     -0.744548  5.083034  6.421264     0.009073   -0.079350   -0.125781  
     -0.638839  2.012520  6.518935    -0.027472    0.035169   -0.029221  
     -0.599325  2.044698  3.386725    -0.096700   -0.072482   -0.159610  
      0.655481 -1.919733  8.242793     0.002808    0.052166   -0.052584  
      0.706618 -1.909577 11.450120    -0.009139   -0.068216   -0.144158  
      0.885397 -4.968791  8.332744    -0.009606   -0.130992   -0.005207  
      2.059819  0.321838  3.370297    -0.057160   -0.058854    0.062710  
      4.926769  1.907993  6.495687    -0.087334    0.047623   -0.184086  
 
  68 f  =   12.220941 THz    76.786437 2PiTHz  407.646712 cm-1    50.541728 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505    -0.069727   -0.019926    0.010175  
     -3.229173  2.434061  9.317782     0.100260   -0.007799   -0.068656  
      1.304352 -2.442628  4.678613    -0.035815   -0.013337    0.007524  
      0.371867 -2.353792  5.205579    -0.027942   -0.065504    0.001994  
      1.298274 -2.431126  3.602304    -0.016701   -0.009615    0.005165  
      2.157684 -2.849093  5.190202    -0.033193   -0.041004   -0.001417  
     -5.129782 -1.653363  9.764177     0.013099    0.153861   -0.013044  
     -4.283291 -3.291702  7.867314     0.046692   -0.043772   -0.225438  
     -3.419987 -0.781169  7.914442    -0.128519    0.238772    0.148965  
     -1.796066  0.154280  9.826000    -0.196245   -0.084112    0.020046  
     -1.749158  1.385612  2.466776     0.026517    0.010143   -0.113120  
     -1.709667  1.129522  7.372826    -0.157154   -0.076169   -0.068125  
     -1.039995  1.901622  4.936797     0.137209   -0.145417    0.061274  
     -0.851118  3.569713  6.973285     0.080055    0.081813    0.027920  
     -0.835055 -1.356524  7.852852     0.033058   -0.001237   -0.069223  
     -0.610196 -1.070060 11.907301    -0.105990   -0.143916   -0.071743  
     -3.580179  1.172877  9.176910     0.020802   -0.045270   -0.006969  
      0.696246 -3.474968  7.743046     0.037586   -0.021077    0.032123  
      0.750165  5.649720  6.698012     0.084529   -0.109988   -0.175575  
      0.783209  1.234735  3.101821    -0.021048    0.085126    0.005883  
      0.872864 -1.816218  9.847395    -0.061416   -0.123141    0.015976  
      0.879211  1.556855  6.755919     0.011020    0.088531   -0.122910  
      1.468826 -4.918149  9.840393     0.240634    0.163683    0.020531  
      1.815777 -1.113274  7.497320     0.007799   -0.047907   -0.011099  
      1.864166 -0.431208  4.903998     0.010294   -0.186116   -0.060012  
      1.884584 -5.806647  7.371634     0.018537    0.148245   -0.042769  
      2.018662 -1.262768 12.173895     0.087817   -0.030456    0.061275  
      2.133962 -0.926645  2.363731    -0.039796   -0.105470    0.107050  
      3.391901  1.196360  3.442565    -0.049828    0.058853   -0.129779  
      3.696679  0.915100  6.665664     0.041714   -0.080086    0.144139  
      4.523905  3.418492  6.999210     0.031743    0.035448   -0.134110  
     -4.686787 -1.746852  8.198351     0.174066   -0.091333    0.032798  
     -1.931722 -0.218992  8.242230    -0.009394   -0.103872    0.044724  
     -1.924725 -0.274092 11.388279    -0.040829    0.094678    0.080712  
     -0.744548  5.083034  6.421264     0.016108    0.128769   -0.025646  
     -0.638839  2.012520  6.518935    -0.103160    0.053290    0.194510  
     -0.599325  2.044698  3.386725    -0.124073   -0.011263    0.028575  
      0.655481 -1.919733  8.242793     0.037461   -0.076413    0.031863  
      0.706618 -1.909577 11.450120     0.107609    0.108285    0.057376  
      0.885397 -4.968791  8.332744     0.016481    0.036597    0.146397  
      2.059819  0.321838  3.370297    -0.114314    0.027407   -0.066087  
      4.926769  1.907993  6.495687    -0.035982    0.040776   -0.045141  
 
  69 f  =   11.978131 THz    75.260816 2PiTHz  399.547441 cm-1    49.537547 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505     0.077811    0.050827    0.003750  
     -3.229173  2.434061  9.317782    -0.010466   -0.033177   -0.075090  
      1.304352 -2.442628  4.678613    -0.034106   -0.010075    0.013766  
      0.371867 -2.353792  5.205579    -0.017042    0.004052    0.010826  
      1.298274 -2.431126  3.602304    -0.014078    0.021937    0.007671  
      2.157684 -2.849093  5.190202    -0.040034   -0.077334   -0.010624  
     -5.129782 -1.653363  9.764177    -0.006666    0.002931   -0.121289  
     -4.283291 -3.291702  7.867314    -0.073410   -0.048467    0.047751  
     -3.419987 -0.781169  7.914442    -0.019043    0.200306    0.110342  
     -1.796066  0.154280  9.826000    -0.034460    0.006619    0.077007  
     -1.749158  1.385612  2.466776     0.010841    0.014849   -0.066537  
     -1.709667  1.129522  7.372826    -0.005259   -0.143514   -0.133319  
     -1.039995  1.901622  4.936797    -0.106352    0.035764    0.089324  
     -0.851118  3.569713  6.973285     0.038684    0.049091    0.068508  
     -0.835055 -1.356524  7.852852     0.028711    0.057999   -0.081847  
     -0.610196 -1.070060 11.907301     0.100488    0.121348   -0.182526  
     -3.580179  1.172877  9.176910     0.073142   -0.051864    0.037540  
      0.696246 -3.474968  7.743046    -0.016814   -0.032263    0.082831  
      0.750165  5.649720  6.698012    -0.066632   -0.010210    0.053848  
      0.783209  1.234735  3.101821     0.061104    0.116141   -0.240348  
      0.872864 -1.816218  9.847395    -0.063534    0.151225   -0.018709  
      0.879211  1.556855  6.755919    -0.023729   -0.043046   -0.008663  
      1.468826 -4.918149  9.840393    -0.220337   -0.125388   -0.040568  
      1.815777 -1.113274  7.497320    -0.037158    0.062004   -0.002331  
      1.864166 -0.431208  4.903998     0.200780   -0.087318    0.009424  
      1.884584 -5.806647  7.371634     0.174385    0.046893   -0.068908  
      2.018662 -1.262768 12.173895    -0.127078   -0.026319    0.166419  
      2.133962 -0.926645  2.363731     0.168638   -0.033415    0.144456  
      3.391901  1.196360  3.442565    -0.015343    0.015343    0.166124  
      3.696679  0.915100  6.665664     0.025544   -0.007834   -0.115038  
      4.523905  3.418492  6.999210    -0.027800   -0.003264    0.212656  
     -4.686787 -1.746852  8.198351     0.124339    0.023334   -0.181368  
     -1.931722 -0.218992  8.242230     0.102548    0.035056    0.154296  
     -1.924725 -0.274092 11.388279    -0.065765   -0.114436    0.064088  
     -0.744548  5.083034  6.421264    -0.092468    0.007203   -0.202670  
     -0.638839  2.012520  6.518935    -0.015932    0.060785    0.150077  
     -0.599325  2.044698  3.386725    -0.083735   -0.095699    0.125845  
      0.655481 -1.919733  8.242793    -0.002867   -0.004635   -0.050547  
      0.706618 -1.909577 11.450120     0.012402   -0.071562   -0.027468  
      0.885397 -4.968791  8.332744     0.009920   -0.154016   -0.152691  
      2.059819  0.321838  3.370297    -0.006627    0.049515    0.037538  
      4.926769  1.907993  6.495687    -0.034891    0.057711   -0.023760  
 
  70 f  =   11.941446 THz    75.030320 2PiTHz  398.323775 cm-1    49.385832 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505     0.044727    0.064421   -0.085595  
     -3.229173  2.434061  9.317782     0.039346    0.020195    0.021789  
      1.304352 -2.442628  4.678613     0.000308    0.021603    0.012613  
      0.371867 -2.353792  5.205579    -0.007741   -0.000230   -0.004423  
      1.298274 -2.431126  3.602304    -0.000141    0.000009    0.007284  
      2.157684 -2.849093  5.190202     0.005340    0.024055    0.005328  
     -5.129782 -1.653363  9.764177    -0.033293    0.103391    0.032285  
     -4.283291 -3.291702  7.867314     0.017707    0.012869   -0.042312  
     -3.419987 -0.781169  7.914442    -0.006907    0.050250   -0.063517  
     -1.796066  0.154280  9.826000    -0.024922   -0.000984    0.021511  
     -1.749158  1.385612  2.466776     0.070645   -0.219874   -0.053035  
     -1.709667  1.129522  7.372826    -0.161380    0.088034    0.013747  
     -1.039995  1.901622  4.936797     0.131107    0.002136   -0.038709  
     -0.851118  3.569713  6.973285     0.070349   -0.078438    0.024151  
     -0.835055 -1.356524  7.852852     0.043658    0.019655    0.103279  
     -0.610196 -1.070060 11.907301    -0.017371    0.024488    0.201248  
     -3.580179  1.172877  9.176910    -0.066778   -0.024905   -0.034334  
      0.696246 -3.474968  7.743046    -0.152572   -0.195818   -0.088747  
      0.750165  5.649720  6.698012    -0.043025    0.011230   -0.089634  
      0.783209  1.234735  3.101821    -0.052171   -0.012080    0.128859  
      0.872864 -1.816218  9.847395     0.096275    0.159111   -0.082747  
      0.879211  1.556855  6.755919     0.062609    0.075671   -0.011406  
      1.468826 -4.918149  9.840393    -0.090755   -0.002405    0.088556  
      1.815777 -1.113274  7.497320    -0.010259    0.200780    0.210209  
      1.864166 -0.431208  4.903998    -0.044113    0.030622    0.001411  
      1.884584 -5.806647  7.371634     0.120048    0.128506   -0.158114  
      2.018662 -1.262768 12.173895    -0.023398   -0.227602    0.048711  
      2.133962 -0.926645  2.363731     0.050994    0.138630   -0.071883  
      3.391901  1.196360  3.442565    -0.088706    0.135569   -0.043272  
      3.696679  0.915100  6.665664     0.044763   -0.009867   -0.101898  
      4.523905  3.418492  6.999210     0.013201    0.076437    0.049111  
     -4.686787 -1.746852  8.198351     0.039130    0.025616    0.079425  
     -1.931722 -0.218992  8.242230     0.012843    0.031228    0.024074  
     -1.924725 -0.274092 11.388279    -0.015268   -0.049651    0.012951  
     -0.744548  5.083034  6.421264    -0.069176   -0.109046    0.037394  
     -0.638839  2.012520  6.518935     0.013126   -0.151572   -0.019646  
     -0.599325  2.044698  3.386725    -0.024032    0.029210   -0.103307  
      0.655481 -1.919733  8.242793     0.064065   -0.265861   -0.146933  
      0.706618 -1.909577 11.450120    -0.063180    0.111426   -0.150190  
      0.885397 -4.968791  8.332744     0.065440   -0.252865    0.075693  
      2.059819  0.321838  3.370297    -0.035333    0.081589   -0.000035  
      4.926769  1.907993  6.495687     0.014623    0.085254    0.216479  
 
  71 f  =   11.752854 THz    73.845358 2PiTHz  392.033005 cm-1    48.605876 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505    -0.023406   -0.096483    0.073263  
     -3.229173  2.434061  9.317782    -0.031944    0.018968   -0.041678  
      1.304352 -2.442628  4.678613     0.000443    0.001773    0.002437  
      0.371867 -2.353792  5.205579     0.008123    0.048482    0.008005  
      1.298274 -2.431126  3.602304     0.002391    0.027477    0.002671  
      2.157684 -2.849093  5.190202    -0.010706   -0.023800    0.002296  
     -5.129782 -1.653363  9.764177     0.109128    0.107825   -0.029718  
     -4.283291 -3.291702  7.867314     0.171295    0.040403   -0.017953  
     -3.419987 -0.781169  7.914442     0.019235   -0.070396    0.072572  
     -1.796066  0.154280  9.826000     0.162608   -0.049285    0.004886  
     -1.749158  1.385612  2.466776    -0.024526   -0.061845   -0.010626  
     -1.709667  1.129522  7.372826    -0.139432    0.034258    0.027388  
     -1.039995  1.901622  4.936797     0.111825   -0.045155    0.026513  
     -0.851118  3.569713  6.973285     0.058593   -0.066854    0.063495  
     -0.835055 -1.356524  7.852852     0.085242    0.111444   -0.220253  
     -0.610196 -1.070060 11.907301    -0.020098    0.183719    0.060924  
     -3.580179  1.172877  9.176910     0.004587    0.023894    0.004136  
      0.696246 -3.474968  7.743046     0.199816    0.027421   -0.034303  
      0.750165  5.649720  6.698012     0.005965   -0.080317   -0.005316  
      0.783209  1.234735  3.101821    -0.077186    0.042130   -0.018733  
      0.872864 -1.816218  9.847395     0.325630    0.007754    0.046787  
      0.879211  1.556855  6.755919     0.084087    0.037473   -0.107020  
      1.468826 -4.918149  9.840393    -0.031039    0.059990   -0.056282  
      1.815777 -1.113274  7.497320    -0.218750   -0.000808   -0.053217  
      1.864166 -0.431208  4.903998     0.128660    0.020182    0.042529  
      1.884584 -5.806647  7.371634     0.118366    0.044003    0.123879  
      2.018662 -1.262768 12.173895    -0.021252   -0.078827   -0.164197  
      2.133962 -0.926645  2.363731     0.050593    0.082768    0.003918  
      3.391901  1.196360  3.442565     0.053832   -0.140708    0.070015  
      3.696679  0.915100  6.665664    -0.061517    0.036184    0.007162  
      4.523905  3.418492  6.999210     0.201478   -0.045306   -0.032461  
     -4.686787 -1.746852  8.198351    -0.112394    0.014343   -0.134725  
     -1.931722 -0.218992  8.242230    -0.009407   -0.050691   -0.003787  
     -1.924725 -0.274092 11.388279    -0.171818    0.121829    0.057400  
     -0.744548  5.083034  6.421264    -0.060048   -0.090702    0.017674  
     -0.638839  2.012520  6.518935     0.031190   -0.145383    0.090954  
     -0.599325  2.044698  3.386725    -0.118445    0.122341   -0.021952  
      0.655481 -1.919733  8.242793    -0.064614   -0.028225    0.151919  
      0.706618 -1.909577 11.450120    -0.239881   -0.012520    0.026891  
      0.885397 -4.968791  8.332744    -0.065722    0.020440   -0.041487  
      2.059819  0.321838  3.370297    -0.135492    0.071430    0.085993  
      4.926769  1.907993  6.495687     0.011101   -0.124950   -0.131409  
 
  72 f  =   11.651370 THz    73.207715 2PiTHz  388.647860 cm-1    48.186172 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505    -0.044360    0.117528    0.008180  
     -3.229173  2.434061  9.317782     0.075186   -0.010320   -0.095158  
      1.304352 -2.442628  4.678613     0.015522   -0.025543    0.037981  
      0.371867 -2.353792  5.205579    -0.007543   -0.076900    0.004283  
      1.298274 -2.431126  3.602304     0.020088    0.016093    0.023139  
      2.157684 -2.849093  5.190202     0.018705    0.022969    0.031863  
     -5.129782 -1.653363  9.764177     0.150133    0.243379    0.005375  
     -4.283291 -3.291702  7.867314    -0.053498   -0.014723   -0.130103  
     -3.419987 -0.781169  7.914442    -0.115750    0.158303    0.113056  
     -1.796066  0.154280  9.826000     0.076371    0.063388   -0.019492  
     -1.749158  1.385612  2.466776    -0.053913    0.090736    0.068079  
     -1.709667  1.129522  7.372826    -0.038932   -0.047853    0.102009  
     -1.039995  1.901622  4.936797     0.117547   -0.050529   -0.009095  
     -0.851118  3.569713  6.973285     0.218513   -0.057670    0.080507  
     -0.835055 -1.356524  7.852852     0.001933   -0.018499   -0.022897  
     -0.610196 -1.070060 11.907301     0.067791    0.136293   -0.074046  
     -3.580179  1.172877  9.176910    -0.057055   -0.021111    0.005466  
      0.696246 -3.474968  7.743046    -0.196266    0.074769    0.020000  
      0.750165  5.649720  6.698012    -0.089533    0.010742   -0.043141  
      0.783209  1.234735  3.101821     0.010108   -0.137187    0.107194  
      0.872864 -1.816218  9.847395    -0.074187    0.005366    0.050837  
      0.879211  1.556855  6.755919    -0.004632    0.055075   -0.122659  
      1.468826 -4.918149  9.840393    -0.034113   -0.133515   -0.053907  
      1.815777 -1.113274  7.497320     0.053449   -0.055402   -0.140395  
      1.864166 -0.431208  4.903998    -0.281430    0.006175    0.021537  
      1.884584 -5.806647  7.371634     0.097179   -0.148257    0.066622  
      2.018662 -1.262768 12.173895     0.040439    0.024312   -0.028039  
      2.133962 -0.926645  2.363731    -0.083451    0.158702   -0.159572  
      3.391901  1.196360  3.442565     0.019791    0.130797    0.004215  
      3.696679  0.915100  6.665664     0.012481   -0.040037    0.035895  
      4.523905  3.418492  6.999210     0.008556   -0.008436    0.132308  
     -4.686787 -1.746852  8.198351    -0.000354   -0.020208   -0.003017  
     -1.931722 -0.218992  8.242230    -0.043245   -0.143568    0.059657  
     -1.924725 -0.274092 11.388279    -0.081030   -0.128684   -0.114147  
     -0.744548  5.083034  6.421264    -0.132430   -0.066581    0.042575  
     -0.638839  2.012520  6.518935    -0.097636   -0.168771    0.029489  
     -0.599325  2.044698  3.386725     0.130857   -0.074904   -0.036193  
      0.655481 -1.919733  8.242793     0.066143    0.134014    0.045570  
      0.706618 -1.909577 11.450120     0.008281   -0.012959    0.117413  
      0.885397 -4.968791  8.332744     0.139769    0.076816   -0.185797  
      2.059819  0.321838  3.370297     0.155322    0.003078    0.098216  
      4.926769  1.907993  6.495687    -0.014362    0.001726   -0.051136  
 
  73 f  =   11.518231 THz    72.371177 2PiTHz  384.206818 cm-1    47.635553 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505     0.019008    0.070532   -0.053377  
     -3.229173  2.434061  9.317782     0.012717   -0.005715   -0.066770  
      1.304352 -2.442628  4.678613    -0.041419    0.018329    0.029739  
      0.371867 -2.353792  5.205579    -0.021001    0.024987    0.017428  
      1.298274 -2.431126  3.602304    -0.016539    0.026251    0.014501  
      2.157684 -2.849093  5.190202    -0.036034   -0.035582    0.004246  
     -5.129782 -1.653363  9.764177     0.040047    0.071067    0.017558  
     -4.283291 -3.291702  7.867314     0.164179   -0.066888    0.048465  
     -3.419987 -0.781169  7.914442    -0.199890    0.120219    0.145154  
     -1.796066  0.154280  9.826000     0.116742    0.024777   -0.085040  
     -1.749158  1.385612  2.466776    -0.141846   -0.036049   -0.007399  
     -1.709667  1.129522  7.372826     0.045155    0.104846    0.145020  
     -1.039995  1.901622  4.936797    -0.115166    0.151911   -0.029064  
     -0.851118  3.569713  6.973285    -0.039798    0.017360   -0.046872  
     -0.835055 -1.356524  7.852852     0.040806   -0.010471    0.127619  
     -0.610196 -1.070060 11.907301    -0.104557    0.009158    0.130481  
     -3.580179  1.172877  9.176910     0.010286   -0.056960   -0.007032  
      0.696246 -3.474968  7.743046    -0.118113   -0.064499    0.022419  
      0.750165  5.649720  6.698012     0.021932    0.028807    0.174132  
      0.783209  1.234735  3.101821     0.140738    0.198962    0.002250  
      0.872864 -1.816218  9.847395     0.031296   -0.063807    0.035037  
      0.879211  1.556855  6.755919     0.011524    0.097263    0.159830  
      1.468826 -4.918149  9.840393    -0.000787   -0.053195   -0.036147  
      1.815777 -1.113274  7.497320     0.099127    0.006295    0.024188  
      1.864166 -0.431208  4.903998     0.196296   -0.010225   -0.046788  
      1.884584 -5.806647  7.371634     0.005269   -0.153262    0.098553  
      2.018662 -1.262768 12.173895     0.039672    0.024317   -0.106200  
      2.133962 -0.926645  2.363731     0.033496   -0.136972    0.076872  
      3.391901  1.196360  3.442565    -0.034598    0.050884    0.109019  
      3.696679  0.915100  6.665664     0.115976   -0.182698    0.030900  
      4.523905  3.418492  6.999210     0.131139    0.088622    0.012780  
     -4.686787 -1.746852  8.198351    -0.118262   -0.176208   -0.014052  
     -1.931722 -0.218992  8.242230    -0.119965   -0.060722   -0.127348  
     -1.924725 -0.274092 11.388279    -0.031108    0.021111   -0.183022  
     -0.744548  5.083034  6.421264     0.118558   -0.015362   -0.004717  
     -0.638839  2.012520  6.518935    -0.019673    0.056196   -0.023156  
     -0.599325  2.044698  3.386725    -0.112132   -0.126955   -0.108305  
      0.655481 -1.919733  8.242793     0.144451   -0.059791    0.031781  
      0.706618 -1.909577 11.450120    -0.120302    0.187761    0.038575  
      0.885397 -4.968791  8.332744    -0.014249   -0.114759   -0.034892  
      2.059819  0.321838  3.370297     0.056722   -0.006196   -0.144700  
      4.926769  1.907993  6.495687    -0.128905    0.092041   -0.117040  
 
  74 f  =   11.276314 THz    70.851171 2PiTHz  376.137351 cm-1    46.635067 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505     0.177441    0.106157    0.072721  
     -3.229173  2.434061  9.317782     0.036589   -0.001090   -0.035100  
      1.304352 -2.442628  4.678613    -0.015206   -0.055842    0.044123  
      0.371867 -2.353792  5.205579    -0.004177   -0.052410    0.034871  
      1.298274 -2.431126  3.602304    -0.011358   -0.021202    0.023966  
      2.157684 -2.849093  5.190202    -0.001112   -0.018031    0.021746  
     -5.129782 -1.653363  9.764177    -0.087541    0.005358    0.039541  
     -4.283291 -3.291702  7.867314    -0.068493   -0.031312    0.163614  
     -3.419987 -0.781169  7.914442     0.016544    0.110476   -0.064532  
     -1.796066  0.154280  9.826000    -0.109751   -0.087738    0.012262  
     -1.749158  1.385612  2.466776    -0.120968   -0.162527    0.028529  
     -1.709667  1.129522  7.372826     0.108815    0.034175    0.013332  
     -1.039995  1.901622  4.936797     0.044529    0.110149   -0.067178  
     -0.851118  3.569713  6.973285    -0.096494   -0.038908    0.084774  
     -0.835055 -1.356524  7.852852    -0.012015   -0.019219   -0.143207  
     -0.610196 -1.070060 11.907301    -0.164567   -0.147597    0.028377  
     -3.580179  1.172877  9.176910     0.008091    0.030647    0.014887  
      0.696246 -3.474968  7.743046     0.067623    0.073515   -0.014584  
      0.750165  5.649720  6.698012     0.036873   -0.063889   -0.143159  
      0.783209  1.234735  3.101821     0.087062    0.084325    0.046172  
      0.872864 -1.816218  9.847395     0.069272   -0.166848    0.008740  
      0.879211  1.556855  6.755919    -0.071874   -0.187967    0.071012  
      1.468826 -4.918149  9.840393    -0.101839   -0.233415   -0.015076  
      1.815777 -1.113274  7.497320    -0.123339    0.028301   -0.192056  
      1.864166 -0.431208  4.903998    -0.104514   -0.123905    0.004727  
      1.884584 -5.806647  7.371634     0.180008    0.139936    0.120801  
      2.018662 -1.262768 12.173895     0.106577   -0.072353   -0.003291  
      2.133962 -0.926645  2.363731     0.100347    0.133584   -0.115838  
      3.391901  1.196360  3.442565    -0.021953   -0.019417    0.003862  
      3.696679  0.915100  6.665664     0.087574   -0.022743   -0.062113  
      4.523905  3.418492  6.999210    -0.081608    0.049367    0.011453  
     -4.686787 -1.746852  8.198351     0.146072    0.029013    0.137909  
     -1.931722 -0.218992  8.242230     0.101878    0.035949   -0.061568  
     -1.924725 -0.274092 11.388279    -0.081755    0.160670    0.119685  
     -0.744548  5.083034  6.421264     0.021996   -0.085753    0.014959  
     -0.638839  2.012520  6.518935     0.045534    0.007776   -0.131705  
     -0.599325  2.044698  3.386725    -0.059801   -0.140871   -0.153370  
      0.655481 -1.919733  8.242793    -0.011933    0.110049   -0.024265  
      0.706618 -1.909577 11.450120    -0.000833    0.122386    0.082902  
      0.885397 -4.968791  8.332744    -0.112155    0.105022   -0.024922  
      2.059819  0.321838  3.370297    -0.017273   -0.084965    0.093245  
      4.926769  1.907993  6.495687    -0.024253    0.140170   -0.028878  
 
  75 f  =   11.143766 THz    70.018347 2PiTHz  371.716025 cm-1    46.086893 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505    -0.027709    0.038160    0.076226  
     -3.229173  2.434061  9.317782    -0.109507    0.030011    0.086003  
      1.304352 -2.442628  4.678613     0.009162   -0.003526   -0.017190  
      0.371867 -2.353792  5.205579     0.015533    0.084903   -0.004541  
      1.298274 -2.431126  3.602304    -0.012809   -0.008772   -0.009432  
      2.157684 -2.849093  5.190202    -0.002838   -0.019013   -0.008421  
     -5.129782 -1.653363  9.764177     0.122567    0.132449    0.054655  
     -4.283291 -3.291702  7.867314     0.101652    0.000576   -0.074550  
     -3.419987 -0.781169  7.914442    -0.007087   -0.162951   -0.214995  
     -1.796066  0.154280  9.826000     0.045662    0.049695    0.066796  
     -1.749158  1.385612  2.466776    -0.043653    0.145873   -0.131268  
     -1.709667  1.129522  7.372826     0.111849   -0.129917    0.107589  
     -1.039995  1.901622  4.936797     0.004498    0.029538   -0.040820  
     -0.851118  3.569713  6.973285     0.087103   -0.050846    0.019180  
     -0.835055 -1.356524  7.852852    -0.020244    0.084865   -0.043505  
     -0.610196 -1.070060 11.907301     0.030872   -0.098635   -0.043492  
     -3.580179  1.172877  9.176910     0.029449    0.081168    0.004383  
      0.696246 -3.474968  7.743046     0.106433    0.028987    0.136047  
      0.750165  5.649720  6.698012     0.006468    0.030871   -0.276583  
      0.783209  1.234735  3.101821    -0.013975    0.061523   -0.039706  
      0.872864 -1.816218  9.847395    -0.071090   -0.066563   -0.081017  
      0.879211  1.556855  6.755919     0.022576    0.044294    0.041319  
      1.468826 -4.918149  9.840393    -0.054386   -0.134902    0.045975  
      1.815777 -1.113274  7.497320     0.115771   -0.027006   -0.003271  
      1.864166 -0.431208  4.903998     0.230453    0.027412    0.015524  
      1.884584 -5.806647  7.371634    -0.093518    0.062365   -0.081359  
      2.018662 -1.262768 12.173895     0.004021    0.017498    0.055997  
      2.133962 -0.926645  2.363731    -0.109421    0.063872   -0.044682  
      3.391901  1.196360  3.442565     0.058783   -0.105981    0.102975  
      3.696679  0.915100  6.665664     0.036366   -0.177966   -0.146510  
      4.523905  3.418492  6.999210     0.101995    0.050662    0.144893  
     -4.686787 -1.746852  8.198351    -0.037789   -0.111232    0.079884  
     -1.931722 -0.218992  8.242230    -0.206612   -0.090157    0.192392  
     -1.924725 -0.274092 11.388279     0.085756    0.001710    0.086823  
     -0.744548  5.083034  6.421264    -0.043861   -0.009251    0.134521  
     -0.638839  2.012520  6.518935    -0.044927   -0.141764    0.009132  
     -0.599325  2.044698  3.386725    -0.087029    0.047040   -0.124491  
      0.655481 -1.919733  8.242793    -0.048248    0.119367   -0.150628  
      0.706618 -1.909577 11.450120     0.138665    0.009347   -0.117369  
      0.885397 -4.968791  8.332744    -0.022506   -0.000554    0.085034  
      2.059819  0.321838  3.370297    -0.038236    0.071582    0.029528  
      4.926769  1.907993  6.495687    -0.208614    0.063070   -0.015373  
 
  76 f  =   11.010203 THz    69.179143 2PiTHz  367.260825 cm-1    45.534518 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505     0.020898   -0.062567    0.193196  
     -3.229173  2.434061  9.317782    -0.009401    0.062542    0.036042  
      1.304352 -2.442628  4.678613     0.005436   -0.069477    0.032371  
      0.371867 -2.353792  5.205579     0.012499   -0.028405    0.030958  
      1.298274 -2.431126  3.602304     0.004353   -0.033242    0.015528  
      2.157684 -2.849093  5.190202     0.013022   -0.012722    0.020195  
     -5.129782 -1.653363  9.764177    -0.027399    0.150676   -0.006419  
     -4.283291 -3.291702  7.867314    -0.063478    0.000915   -0.031833  
     -3.419987 -0.781169  7.914442    -0.024858   -0.016384    0.027377  
     -1.796066  0.154280  9.826000    -0.054627   -0.016628   -0.014512  
     -1.749158  1.385612  2.466776    -0.018207    0.041292    0.028574  
     -1.709667  1.129522  7.372826    -0.037985    0.029483    0.075221  
     -1.039995  1.901622  4.936797    -0.098054    0.234213    0.032249  
     -0.851118  3.569713  6.973285    -0.201785   -0.138764   -0.104800  
     -0.835055 -1.356524  7.852852     0.040763    0.165002   -0.134302  
     -0.610196 -1.070060 11.907301     0.093439   -0.030535   -0.027208  
     -3.580179  1.172877  9.176910    -0.041380    0.089223   -0.032563  
      0.696246 -3.474968  7.743046     0.143822    0.004544    0.006633  
      0.750165  5.649720  6.698012    -0.092666    0.221224   -0.052562  
      0.783209  1.234735  3.101821     0.046475    0.096404    0.076625  
      0.872864 -1.816218  9.847395     0.049331    0.063294    0.038981  
      0.879211  1.556855  6.755919     0.128351    0.133494    0.041712  
      1.468826 -4.918149  9.840393     0.057306    0.115378   -0.032663  
      1.815777 -1.113274  7.497320    -0.103952   -0.071592   -0.019692  
      1.864166 -0.431208  4.903998    -0.124851   -0.058443   -0.103447  
      1.884584 -5.806647  7.371634     0.091240    0.056896   -0.088353  
      2.018662 -1.262768 12.173895     0.037933   -0.024126    0.060117  
      2.133962 -0.926645  2.363731     0.021323   -0.168588   -0.073387  
      3.391901  1.196360  3.442565    -0.116563    0.178848    0.142094  
      3.696679  0.915100  6.665664    -0.042332    0.106863    0.066114  
      4.523905  3.418492  6.999210    -0.094052   -0.034243    0.040227  
     -4.686787 -1.746852  8.198351     0.016622   -0.038120    0.074663  
     -1.931722 -0.218992  8.242230    -0.097985    0.019462    0.015074  
     -1.924725 -0.274092 11.388279     0.157152   -0.023582   -0.021923  
     -0.744548  5.083034  6.421264     0.079287   -0.254035   -0.102046  
     -0.638839  2.012520  6.518935     0.046941   -0.208564    0.030035  
     -0.599325  2.044698  3.386725    -0.014761    0.022668    0.058927  
      0.655481 -1.919733  8.242793    -0.118099   -0.041723    0.080822  
      0.706618 -1.909577 11.450120     0.153808   -0.102175    0.065331  
      0.885397 -4.968791  8.332744     0.042249   -0.048502   -0.065460  
      2.059819  0.321838  3.370297     0.012661   -0.112035   -0.269175  
      4.926769  1.907993  6.495687     0.020717    0.024953   -0.057369  
 
  77 f  =   10.919599 THz    68.609864 2PiTHz  364.238617 cm-1    45.159813 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505     0.042732    0.172162   -0.043084  
     -3.229173  2.434061  9.317782     0.097928    0.005747    0.065814  
      1.304352 -2.442628  4.678613    -0.075038    0.036463   -0.005996  
      0.371867 -2.353792  5.205579    -0.038294    0.035121   -0.002708  
      1.298274 -2.431126  3.602304    -0.057823   -0.024613   -0.003476  
      2.157684 -2.849093  5.190202    -0.052817   -0.012483   -0.012872  
     -5.129782 -1.653363  9.764177    -0.137396   -0.058888    0.069970  
     -4.283291 -3.291702  7.867314     0.000266    0.101533   -0.123727  
     -3.419987 -0.781169  7.914442     0.077347   -0.097015   -0.090128  
     -1.796066  0.154280  9.826000    -0.277628    0.063615   -0.049286  
     -1.749158  1.385612  2.466776    -0.142935    0.000204    0.169964  
     -1.709667  1.129522  7.372826     0.014072    0.016565    0.087847  
     -1.039995  1.901622  4.936797     0.101772   -0.088633   -0.044503  
     -0.851118  3.569713  6.973285     0.035394   -0.035283   -0.078332  
     -0.835055 -1.356524  7.852852     0.069619   -0.034264    0.147917  
     -0.610196 -1.070060 11.907301     0.038598    0.012665   -0.097232  
     -3.580179  1.172877  9.176910     0.079991   -0.083489    0.030897  
      0.696246 -3.474968  7.743046    -0.104216   -0.003861    0.031903  
      0.750165  5.649720  6.698012     0.047652    0.025336   -0.047520  
      0.783209  1.234735  3.101821    -0.081267    0.042471    0.023339  
      0.872864 -1.816218  9.847395    -0.245595    0.158920    0.058109  
      0.879211  1.556855  6.755919    -0.028956    0.017785    0.025469  
      1.468826 -4.918149  9.840393     0.000782    0.060839   -0.084064  
      1.815777 -1.113274  7.497320    -0.048243    0.057555   -0.129647  
      1.864166 -0.431208  4.903998     0.258350   -0.111634   -0.006207  
      1.884584 -5.806647  7.371634     0.135136   -0.023093    0.057933  
      2.018662 -1.262768 12.173895     0.068214   -0.171246   -0.081363  
      2.133962 -0.926645  2.363731     0.024312    0.007357    0.034759  
      3.391901  1.196360  3.442565    -0.037648   -0.046966    0.109661  
      3.696679  0.915100  6.665664     0.002490    0.088709    0.113413  
      4.523905  3.418492  6.999210     0.041575   -0.096075    0.084563  
     -4.686787 -1.746852  8.198351     0.006005    0.105322    0.135801  
     -1.931722 -0.218992  8.242230     0.067822   -0.092583   -0.044454  
     -1.924725 -0.274092 11.388279     0.077049    0.040891   -0.105803  
     -0.744548  5.083034  6.421264     0.060917    0.003137    0.098223  
     -0.638839  2.012520  6.518935    -0.051076   -0.072206   -0.052520  
     -0.599325  2.044698  3.386725    -0.087990    0.231058   -0.083804  
      0.655481 -1.919733  8.242793     0.143383    0.020691    0.063233  
      0.706618 -1.909577 11.450120    -0.009811   -0.186532    0.082796  
      0.885397 -4.968791  8.332744    -0.068073   -0.069707   -0.132115  
      2.059819  0.321838  3.370297    -0.127740    0.023763    0.009806  
      4.926769  1.907993  6.495687     0.063092   -0.050910   -0.123169  
 
  78 f  =   10.309285 THz    64.775146 2PiTHz  343.880722 cm-1    42.635756 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505     0.219061   -0.072969   -0.132339  
     -3.229173  2.434061  9.317782    -0.033426    0.044957    0.016816  
      1.304352 -2.442628  4.678613     0.035218   -0.011209   -0.008197  
      0.371867 -2.353792  5.205579     0.023114   -0.000839    0.001843  
      1.298274 -2.431126  3.602304     0.017588   -0.003153   -0.005760  
      2.157684 -2.849093  5.190202     0.030527    0.008360   -0.011303  
     -5.129782 -1.653363  9.764177     0.047476    0.009706    0.006708  
     -4.283291 -3.291702  7.867314    -0.028012   -0.068987   -0.160578  
     -3.419987 -0.781169  7.914442    -0.103217   -0.111556    0.039767  
     -1.796066  0.154280  9.826000     0.025963   -0.015541   -0.047405  
     -1.749158  1.385612  2.466776     0.047792    0.183674    0.000391  
     -1.709667  1.129522  7.372826    -0.125509    0.043966   -0.022676  
     -1.039995  1.901622  4.936797     0.180881   -0.068815    0.067341  
     -0.851118  3.569713  6.973285    -0.257037    0.092167   -0.108696  
     -0.835055 -1.356524  7.852852    -0.024259    0.026449    0.086177  
     -0.610196 -1.070060 11.907301    -0.007832   -0.114178    0.126176  
     -3.580179  1.172877  9.176910    -0.006904    0.089496    0.008640  
      0.696246 -3.474968  7.743046     0.100184   -0.017839    0.083261  
      0.750165  5.649720  6.698012     0.070593    0.069039    0.026351  
      0.783209  1.234735  3.101821     0.020976    0.043565   -0.026732  
      0.872864 -1.816218  9.847395     0.057192    0.009445    0.015197  
      0.879211  1.556855  6.755919     0.026545   -0.118397   -0.247025  
      1.468826 -4.918149  9.840393    -0.128980   -0.118184   -0.052717  
      1.815777 -1.113274  7.497320     0.009924    0.002270   -0.032160  
      1.864166 -0.431208  4.903998    -0.130955   -0.057834    0.048147  
      1.884584 -5.806647  7.371634     0.083823   -0.038157    0.022450  
      2.018662 -1.262768 12.173895     0.014473   -0.045268   -0.056435  
      2.133962 -0.926645  2.363731     0.036705    0.097101    0.028490  
      3.391901  1.196360  3.442565    -0.101393   -0.023586   -0.031792  
      3.696679  0.915100  6.665664     0.084187    0.100849   -0.045866  
      4.523905  3.418492  6.999210    -0.055389    0.038203    0.151170  
     -4.686787 -1.746852  8.198351    -0.122926   -0.211832   -0.006397  
     -1.931722 -0.218992  8.242230    -0.196139   -0.014839   -0.085576  
     -1.924725 -0.274092 11.388279     0.184497    0.004387   -0.050211  
     -0.744548  5.083034  6.421264     0.065794    0.212229    0.033356  
     -0.638839  2.012520  6.518935     0.025612    0.069368    0.139170  
     -0.599325  2.044698  3.386725     0.074253   -0.008792    0.122267  
      0.655481 -1.919733  8.242793     0.014871    0.022092    0.001382  
      0.706618 -1.909577 11.450120    -0.002994   -0.031729   -0.000050  
      0.885397 -4.968791  8.332744    -0.110132   -0.145794   -0.095660  
      2.059819  0.321838  3.370297    -0.142360   -0.036302    0.182105  
      4.926769  1.907993  6.495687     0.093244    0.183496   -0.019373  
 
  79 f  =    9.969702 THz    62.641486 2PiTHz  332.553470 cm-1    41.231357 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505    -0.178081    0.006769    0.078207  
     -3.229173  2.434061  9.317782     0.027855    0.064617    0.115553  
      1.304352 -2.442628  4.678613    -0.014605   -0.009391   -0.032266  
      0.371867 -2.353792  5.205579     0.001276    0.013344   -0.005684  
      1.298274 -2.431126  3.602304    -0.013274   -0.023487   -0.017430  
      2.157684 -2.849093  5.190202    -0.000541    0.015099   -0.015206  
     -5.129782 -1.653363  9.764177    -0.026935    0.031754   -0.024406  
     -4.283291 -3.291702  7.867314    -0.009198   -0.001604    0.140332  
     -3.419987 -0.781169  7.914442     0.197329   -0.325106   -0.086812  
     -1.796066  0.154280  9.826000    -0.177075    0.022561   -0.003095  
     -1.749158  1.385612  2.466776     0.020082    0.194429    0.022500  
     -1.709667  1.129522  7.372826    -0.143819   -0.003377   -0.051424  
     -1.039995  1.901622  4.936797     0.093167   -0.025189    0.022810  
     -0.851118  3.569713  6.973285     0.126717    0.035229    0.195940  
     -0.835055 -1.356524  7.852852     0.080430    0.047427    0.065105  
     -0.610196 -1.070060 11.907301    -0.125479   -0.108406    0.042006  
     -3.580179  1.172877  9.176910     0.046554    0.072155    0.046986  
      0.696246 -3.474968  7.743046    -0.081571   -0.055265   -0.144803  
      0.750165  5.649720  6.698012    -0.015574    0.051388    0.004321  
      0.783209  1.234735  3.101821     0.201993    0.096680   -0.034395  
      0.872864 -1.816218  9.847395    -0.066441    0.049687    0.033044  
      0.879211  1.556855  6.755919    -0.006979    0.137286   -0.178879  
      1.468826 -4.918149  9.840393    -0.112174   -0.075213   -0.026037  
      1.815777 -1.113274  7.497320    -0.134406   -0.020468   -0.006929  
      1.864166 -0.431208  4.903998     0.050641   -0.095070   -0.016088  
      1.884584 -5.806647  7.371634     0.035359    0.004630    0.033352  
      2.018662 -1.262768 12.173895     0.055543    0.223594   -0.065779  
      2.133962 -0.926645  2.363731     0.130847    0.010184   -0.026468  
      3.391901  1.196360  3.442565    -0.082206    0.159843    0.031417  
      3.696679  0.915100  6.665664    -0.025231   -0.163662   -0.146661  
      4.523905  3.418492  6.999210     0.038215    0.036529   -0.120951  
     -4.686787 -1.746852  8.198351    -0.008167   -0.011843   -0.045682  
     -1.931722 -0.218992  8.242230     0.046468   -0.050521   -0.011337  
     -1.924725 -0.274092 11.388279    -0.049801    0.032795   -0.000625  
     -0.744548  5.083034  6.421264     0.081056   -0.041965   -0.062731  
     -0.638839  2.012520  6.518935    -0.111476    0.056319    0.064591  
     -0.599325  2.044698  3.386725     0.206272   -0.041869    0.047271  
      0.655481 -1.919733  8.242793    -0.031251   -0.163509    0.066668  
      0.706618 -1.909577 11.450120     0.010298    0.122103    0.066929  
      0.885397 -4.968791  8.332744    -0.060596   -0.025660   -0.041364  
      2.059819  0.321838  3.370297     0.128642   -0.087709    0.033008  
      4.926769  1.907993  6.495687    -0.094160   -0.058966   -0.012714  
 
  80 f  =    9.723322 THz    61.093435 2PiTHz  324.335117 cm-1    40.212411 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505     0.061506   -0.053874   -0.115345  
     -3.229173  2.434061  9.317782     0.043001   -0.045890    0.075881  
      1.304352 -2.442628  4.678613     0.022702    0.019851   -0.018882  
      0.371867 -2.353792  5.205579     0.004347   -0.018817   -0.020728  
      1.298274 -2.431126  3.602304     0.020524   -0.024394   -0.010504  
      2.157684 -2.849093  5.190202     0.026934    0.055728   -0.000884  
     -5.129782 -1.653363  9.764177    -0.058987    0.075293   -0.030152  
     -4.283291 -3.291702  7.867314     0.155261   -0.022698   -0.131887  
     -3.419987 -0.781169  7.914442     0.173194   -0.316546    0.197168  
     -1.796066  0.154280  9.826000    -0.135474    0.055191   -0.004038  
     -1.749158  1.385612  2.466776     0.025961    0.147902   -0.090719  
     -1.709667  1.129522  7.372826     0.047947   -0.006307    0.015173  
     -1.039995  1.901622  4.936797    -0.084448    0.102213    0.001545  
     -0.851118  3.569713  6.973285     0.085371   -0.016795   -0.230731  
     -0.835055 -1.356524  7.852852    -0.040096   -0.011491   -0.143192  
     -0.610196 -1.070060 11.907301    -0.115867   -0.084090   -0.257701  
     -3.580179  1.172877  9.176910    -0.003858   -0.072137    0.055686  
      0.696246 -3.474968  7.743046    -0.103508   -0.000975    0.095136  
      0.750165  5.649720  6.698012     0.047777   -0.142711    0.164463  
      0.783209  1.234735  3.101821    -0.095929   -0.021865    0.131440  
      0.872864 -1.816218  9.847395    -0.068381   -0.034209    0.003273  
      0.879211  1.556855  6.755919     0.054808   -0.038616    0.163465  
      1.468826 -4.918149  9.840393     0.025792   -0.092894    0.005776  
      1.815777 -1.113274  7.497320    -0.122595    0.144210    0.149875  
      1.864166 -0.431208  4.903998    -0.204784    0.113797   -0.013060  
      1.884584 -5.806647  7.371634     0.111590   -0.019072    0.058675  
      2.018662 -1.262768 12.173895    -0.021745    0.019378    0.104331  
      2.133962 -0.926645  2.363731     0.151898    0.081200    0.009118  
      3.391901  1.196360  3.442565     0.047861   -0.020046   -0.050398  
      3.696679  0.915100  6.665664     0.059282   -0.045776    0.054844  
      4.523905  3.418492  6.999210     0.056897    0.058201    0.031140  
     -4.686787 -1.746852  8.198351     0.031872   -0.146282    0.013613  
     -1.931722 -0.218992  8.242230     0.060151   -0.012547    0.010236  
     -1.924725 -0.274092 11.388279    -0.158044    0.000080   -0.046773  
     -0.744548  5.083034  6.421264     0.043333    0.020741   -0.085269  
     -0.638839  2.012520  6.518935     0.122320   -0.067089   -0.021455  
     -0.599325  2.044698  3.386725    -0.074084    0.085037    0.014214  
      0.655481 -1.919733  8.242793    -0.141976    0.033350    0.031262  
      0.706618 -1.909577 11.450120     0.001876    0.076368   -0.001646  
      0.885397 -4.968791  8.332744     0.071879   -0.020381    0.010919  
      2.059819  0.321838  3.370297    -0.023922    0.115234   -0.034681  
      4.926769  1.907993  6.495687    -0.044494    0.093584   -0.022469  
 
  81 f  =    9.636297 THz    60.546639 2PiTHz  321.432266 cm-1    39.852504 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505    -0.054336    0.011545    0.200553  
     -3.229173  2.434061  9.317782     0.049978   -0.008685   -0.026788  
      1.304352 -2.442628  4.678613    -0.086563   -0.044952    0.187312  
      0.371867 -2.353792  5.205579    -0.037481   -0.034583    0.117073  
      1.298274 -2.431126  3.602304    -0.060184    0.009140    0.096605  
      2.157684 -2.849093  5.190202    -0.045219   -0.037605    0.086530  
     -5.129782 -1.653363  9.764177    -0.013468   -0.054627    0.032130  
     -4.283291 -3.291702  7.867314    -0.101171    0.066788    0.050969  
     -3.419987 -0.781169  7.914442    -0.051473    0.039370    0.179303  
     -1.796066  0.154280  9.826000     0.013411    0.053141   -0.037636  
     -1.749158  1.385612  2.466776     0.148540    0.048063   -0.185393  
     -1.709667  1.129522  7.372826     0.070966    0.035005    0.145411  
     -1.039995  1.901622  4.936797     0.016975   -0.024279   -0.023877  
     -0.851118  3.569713  6.973285    -0.017047    0.021658    0.064522  
     -0.835055 -1.356524  7.852852    -0.016306   -0.084732   -0.105766  
     -0.610196 -1.070060 11.907301    -0.090215   -0.137526   -0.207194  
     -3.580179  1.172877  9.176910     0.020475   -0.053655   -0.075060  
      0.696246 -3.474968  7.743046     0.019160   -0.020912    0.239618  
      0.750165  5.649720  6.698012     0.118555   -0.078376    0.185764  
      0.783209  1.234735  3.101821    -0.054636   -0.105201   -0.091741  
      0.872864 -1.816218  9.847395     0.079990    0.138018   -0.013968  
      0.879211  1.556855  6.755919    -0.029970    0.016733   -0.023899  
      1.468826 -4.918149  9.840393    -0.002957    0.062305    0.072573  
      1.815777 -1.113274  7.497320     0.055187   -0.079995    0.013518  
      1.864166 -0.431208  4.903998     0.073837   -0.059405   -0.025132  
      1.884584 -5.806647  7.371634     0.004140    0.107373   -0.083782  
      2.018662 -1.262768 12.173895     0.058866    0.004794   -0.267951  
      2.133962 -0.926645  2.363731     0.047757    0.136851   -0.229924  
      3.391901  1.196360  3.442565    -0.043670    0.067249   -0.105133  
      3.696679  0.915100  6.665664    -0.023204   -0.016393   -0.187980  
      4.523905  3.418492  6.999210    -0.084025   -0.022731    0.189025  
     -4.686787 -1.746852  8.198351    -0.158198    0.106314    0.005977  
     -1.931722 -0.218992  8.242230     0.023911   -0.082966   -0.012006  
     -1.924725 -0.274092 11.388279    -0.008318    0.094124   -0.071288  
     -0.744548  5.083034  6.421264     0.154599    0.006713    0.026172  
     -0.638839  2.012520  6.518935    -0.058307    0.042777    0.008228  
     -0.599325  2.044698  3.386725     0.064861    0.044255   -0.050812  
      0.655481 -1.919733  8.242793     0.006999   -0.019562    0.041099  
      0.706618 -1.909577 11.450120    -0.050465   -0.107774   -0.082181  
      0.885397 -4.968791  8.332744     0.005110   -0.070452    0.127473  
      2.059819  0.321838  3.370297     0.011425   -0.031480   -0.103953  
      4.926769  1.907993  6.495687    -0.018503    0.017474    0.082689  
 
  82 f  =    9.510707 THz    59.757534 2PiTHz  317.243034 cm-1    39.333105 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505     0.009695    0.142261    0.205759  
     -3.229173  2.434061  9.317782    -0.019544   -0.001567    0.000285  
      1.304352 -2.442628  4.678613     0.002229   -0.050624    0.097435  
      0.371867 -2.353792  5.205579     0.008880   -0.051473    0.067749  
      1.298274 -2.431126  3.602304    -0.014918    0.010160    0.050709  
      2.157684 -2.849093  5.190202     0.008487   -0.017426    0.046408  
     -5.129782 -1.653363  9.764177    -0.092269   -0.007265   -0.016855  
     -4.283291 -3.291702  7.867314     0.184422    0.004170   -0.071828  
     -3.419987 -0.781169  7.914442    -0.027603   -0.012310    0.177108  
     -1.796066  0.154280  9.826000    -0.033119   -0.019896    0.027569  
     -1.749158  1.385612  2.466776    -0.147982   -0.028760    0.293942  
     -1.709667  1.129522  7.372826    -0.037568    0.026326   -0.048861  
     -1.039995  1.901622  4.936797    -0.090354   -0.031665   -0.039756  
     -0.851118  3.569713  6.973285     0.219340    0.046918   -0.234342  
     -0.835055 -1.356524  7.852852     0.018196    0.046787    0.045985  
     -0.610196 -1.070060 11.907301    -0.004281    0.018117    0.088850  
     -3.580179  1.172877  9.176910    -0.024822    0.015076   -0.049476  
      0.696246 -3.474968  7.743046     0.281038   -0.024467   -0.132609  
      0.750165  5.649720  6.698012     0.082145   -0.115008    0.128576  
      0.783209  1.234735  3.101821     0.021174    0.005530    0.028601  
      0.872864 -1.816218  9.847395    -0.047952    0.038200   -0.029638  
      0.879211  1.556855  6.755919    -0.022775    0.050143   -0.013645  
      1.468826 -4.918149  9.840393    -0.080395    0.098425    0.015855  
      1.815777 -1.113274  7.497320    -0.047990   -0.121110   -0.271241  
      1.864166 -0.431208  4.903998    -0.067047   -0.018252    0.011337  
      1.884584 -5.806647  7.371634    -0.118254    0.070534   -0.190969  
      2.018662 -1.262768 12.173895    -0.154208    0.020293    0.232640  
      2.133962 -0.926645  2.363731    -0.035844    0.060931   -0.146138  
      3.391901  1.196360  3.442565     0.007543   -0.073978   -0.047201  
      3.696679  0.915100  6.665664     0.080488   -0.111203   -0.103963  
      4.523905  3.418492  6.999210     0.133053    0.013888    0.080399  
     -4.686787 -1.746852  8.198351    -0.040287   -0.060035    0.035456  
     -1.931722 -0.218992  8.242230    -0.024231    0.063644    0.031653  
     -1.924725 -0.274092 11.388279    -0.005951   -0.044410    0.026078  
     -0.744548  5.083034  6.421264     0.064424    0.113273   -0.093810  
     -0.638839  2.012520  6.518935    -0.041785    0.025940   -0.117643  
     -0.599325  2.044698  3.386725     0.065474    0.037267    0.025085  
      0.655481 -1.919733  8.242793     0.033897   -0.070356   -0.113565  
      0.706618 -1.909577 11.450120    -0.038521    0.022280    0.009539  
      0.885397 -4.968791  8.332744    -0.025258   -0.033645   -0.035598  
      2.059819  0.321838  3.370297    -0.027368   -0.091508    0.023502  
      4.926769  1.907993  6.495687     0.044444   -0.011919    0.090335  
 
  83 f  =    9.273019 THz    58.264096 2PiTHz  309.314618 cm-1    38.350108 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505    -0.052705   -0.006086    0.057668  
     -3.229173  2.434061  9.317782    -0.020055   -0.008228   -0.031283  
      1.304352 -2.442628  4.678613    -0.058909   -0.038347    0.092025  
      0.371867 -2.353792  5.205579    -0.025414   -0.013273    0.060099  
      1.298274 -2.431126  3.602304    -0.029348    0.016634    0.046075  
      2.157684 -2.849093  5.190202    -0.033217   -0.034615    0.043408  
     -5.129782 -1.653363  9.764177    -0.032369    0.117170   -0.011377  
     -4.283291 -3.291702  7.867314     0.112704   -0.013839   -0.034690  
     -3.419987 -0.781169  7.914442    -0.027493   -0.052130    0.033005  
     -1.796066  0.154280  9.826000     0.063015   -0.057532    0.022749  
     -1.749158  1.385612  2.466776    -0.041005   -0.065421    0.187671  
     -1.709667  1.129522  7.372826     0.124530   -0.063783    0.116988  
     -1.039995  1.901622  4.936797     0.078698    0.058470    0.001139  
     -0.851118  3.569713  6.973285     0.026530    0.043766   -0.096084  
     -0.835055 -1.356524  7.852852    -0.060727   -0.111760   -0.142781  
     -0.610196 -1.070060 11.907301     0.052474    0.008373   -0.074396  
     -3.580179  1.172877  9.176910     0.053180    0.037447   -0.052482  
      0.696246 -3.474968  7.743046    -0.277840    0.040660   -0.083178  
      0.750165  5.649720  6.698012     0.063044   -0.025797   -0.073538  
      0.783209  1.234735  3.101821     0.201625    0.230997   -0.045589  
      0.872864 -1.816218  9.847395     0.116588    0.026262   -0.050206  
      0.879211  1.556855  6.755919    -0.053871   -0.070753   -0.083282  
      1.468826 -4.918149  9.840393    -0.044834   -0.030858   -0.012117  
      1.815777 -1.113274  7.497320     0.112970    0.094022    0.252847  
      1.864166 -0.431208  4.903998     0.097768   -0.066052   -0.019931  
      1.884584 -5.806647  7.371634    -0.064572   -0.055545    0.181545  
      2.018662 -1.262768 12.173895    -0.149341   -0.161347    0.206210  
      2.133962 -0.926645  2.363731    -0.022078    0.040125   -0.103807  
      3.391901  1.196360  3.442565    -0.079295    0.085447   -0.112547  
      3.696679  0.915100  6.665664    -0.162046    0.241891   -0.032433  
      4.523905  3.418492  6.999210     0.040650   -0.042017   -0.131823  
     -4.686787 -1.746852  8.198351    -0.031745   -0.100719    0.034194  
     -1.931722 -0.218992  8.242230    -0.006110   -0.152542    0.043545  
     -1.924725 -0.274092 11.388279     0.054586    0.056037    0.081859  
     -0.744548  5.083034  6.421264     0.055659    0.078292   -0.078659  
     -0.638839  2.012520  6.518935    -0.029903    0.010962    0.029831  
     -0.599325  2.044698  3.386725     0.140137    0.009021    0.020810  
      0.655481 -1.919733  8.242793    -0.051689    0.052784   -0.035478  
      0.706618 -1.909577 11.450120    -0.012652   -0.089076   -0.098493  
      0.885397 -4.968791  8.332744    -0.180692    0.116820    0.014218  
      2.059819  0.321838  3.370297     0.027968   -0.024250   -0.065155  
      4.926769  1.907993  6.495687     0.069639   -0.067512    0.027525  
 
  84 f  =    9.138929 THz    57.421583 2PiTHz  304.841852 cm-1    37.795556 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505    -0.030457   -0.125009   -0.147763  
     -3.229173  2.434061  9.317782     0.002711    0.005381   -0.004702  
      1.304352 -2.442628  4.678613    -0.047842   -0.064078    0.240434  
      0.371867 -2.353792  5.205579    -0.012631   -0.056082    0.151104  
      1.298274 -2.431126  3.602304    -0.043746    0.020552    0.123085  
      2.157684 -2.849093  5.190202    -0.017736   -0.040786    0.107922  
     -5.129782 -1.653363  9.764177    -0.093845   -0.073334   -0.011308  
     -4.283291 -3.291702  7.867314     0.077776    0.041026    0.106982  
     -3.419987 -0.781169  7.914442    -0.065466    0.039851   -0.047992  
     -1.796066  0.154280  9.826000    -0.070414    0.005191    0.002804  
     -1.749158  1.385612  2.466776    -0.004844    0.044532   -0.028493  
     -1.709667  1.129522  7.372826    -0.007343   -0.048503   -0.010445  
     -1.039995  1.901622  4.936797     0.054217   -0.018309    0.015835  
     -0.851118  3.569713  6.973285    -0.276291    0.028998   -0.026299  
     -0.835055 -1.356524  7.852852     0.007871   -0.004434   -0.009016  
     -0.610196 -1.070060 11.907301     0.086208    0.099153    0.046417  
     -3.580179  1.172877  9.176910     0.004452   -0.003137   -0.064295  
      0.696246 -3.474968  7.743046    -0.008547   -0.008680   -0.149250  
      0.750165  5.649720  6.698012     0.032960    0.047330   -0.049825  
      0.783209  1.234735  3.101821    -0.173679   -0.240630   -0.063933  
      0.872864 -1.816218  9.847395    -0.069119    0.009356   -0.001201  
      0.879211  1.556855  6.755919    -0.008429   -0.015439    0.009757  
      1.468826 -4.918149  9.840393    -0.032890    0.005247   -0.031881  
      1.815777 -1.113274  7.497320     0.122023    0.009131    0.157081  
      1.864166 -0.431208  4.903998    -0.020329   -0.081538   -0.024170  
      1.884584 -5.806647  7.371634     0.270659    0.068004    0.094066  
      2.018662 -1.262768 12.173895    -0.111902    0.218853    0.172801  
      2.133962 -0.926645  2.363731     0.026791    0.182553   -0.217763  
      3.391901  1.196360  3.442565     0.072363   -0.080258    0.159213  
      3.696679  0.915100  6.665664     0.062725   -0.202894    0.115860  
      4.523905  3.418492  6.999210     0.189197    0.011650   -0.130105  
     -4.686787 -1.746852  8.198351    -0.081171    0.064430    0.025697  
     -1.931722 -0.218992  8.242230    -0.061004   -0.043392   -0.003575  
     -1.924725 -0.274092 11.388279     0.108274    0.084892    0.044203  
     -0.744548  5.083034  6.421264     0.009115    0.040310   -0.059078  
     -0.638839  2.012520  6.518935    -0.044006    0.022150    0.046491  
     -0.599325  2.044698  3.386725    -0.036856    0.012084    0.001254  
      0.655481 -1.919733  8.242793     0.028867   -0.016399   -0.012365  
      0.706618 -1.909577 11.450120     0.069715    0.086763    0.018475  
      0.885397 -4.968791  8.332744     0.087685    0.017177   -0.069397  
      2.059819  0.321838  3.370297    -0.004148    0.008613   -0.081359  
      4.926769  1.907993  6.495687    -0.041288   -0.116206   -0.055789  
 
  85 f  =    8.967519 THz    56.344586 2PiTHz  299.124247 cm-1    37.086663 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505    -0.106304   -0.189913    0.024739  
     -3.229173  2.434061  9.317782     0.099479    0.054007    0.023736  
      1.304352 -2.442628  4.678613     0.028813    0.062808   -0.228379  
      0.371867 -2.353792  5.205579     0.001878    0.005438   -0.138970  
      1.298274 -2.431126  3.602304     0.023020   -0.041915   -0.117982  
      2.157684 -2.849093  5.190202     0.009190    0.033437   -0.113453  
     -5.129782 -1.653363  9.764177    -0.045803    0.086018    0.027745  
     -4.283291 -3.291702  7.867314     0.075880   -0.017861   -0.030135  
     -3.419987 -0.781169  7.914442    -0.044918    0.070767    0.073545  
     -1.796066  0.154280  9.826000    -0.123043    0.132080   -0.024047  
     -1.749158  1.385612  2.466776     0.016374   -0.157387   -0.004854  
     -1.709667  1.129522  7.372826     0.116990    0.078937    0.207027  
     -1.039995  1.901622  4.936797     0.125746    0.120674   -0.023566  
     -0.851118  3.569713  6.973285    -0.230886    0.003350   -0.006922  
     -0.835055 -1.356524  7.852852    -0.066955   -0.109544    0.034572  
     -0.610196 -1.070060 11.907301     0.018775    0.128744   -0.202233  
     -3.580179  1.172877  9.176910     0.002912   -0.021444    0.100370  
      0.696246 -3.474968  7.743046     0.260047    0.048313   -0.082895  
      0.750165  5.649720  6.698012    -0.017325    0.003573    0.025933  
      0.783209  1.234735  3.101821     0.088604   -0.001917    0.049620  
      0.872864 -1.816218  9.847395    -0.094656    0.249446   -0.020801  
      0.879211  1.556855  6.755919    -0.008829   -0.064917   -0.026795  
      1.468826 -4.918149  9.840393    -0.194649    0.071377    0.022451  
      1.815777 -1.113274  7.497320     0.132700   -0.083354    0.099367  
      1.864166 -0.431208  4.903998    -0.147446   -0.118101    0.026887  
      1.884584 -5.806647  7.371634    -0.000416    0.081590   -0.053726  
      2.018662 -1.262768 12.173895     0.039734   -0.057984   -0.010233  
      2.133962 -0.926645  2.363731     0.022875   -0.070388    0.152444  
      3.391901  1.196360  3.442565     0.027274   -0.031799   -0.043168  
      3.696679  0.915100  6.665664    -0.073199   -0.114444   -0.105247  
      4.523905  3.418492  6.999210     0.179145   -0.006297    0.011532  
     -4.686787 -1.746852  8.198351     0.016742   -0.039368    0.048496  
     -1.931722 -0.218992  8.242230    -0.007444   -0.018137    0.034740  
     -1.924725 -0.274092 11.388279    -0.087239    0.118061   -0.082632  
     -0.744548  5.083034  6.421264    -0.049129    0.010838    0.037637  
     -0.638839  2.012520  6.518935     0.007751    0.034494    0.017886  
     -0.599325  2.044698  3.386725     0.068634   -0.056981   -0.093602  
      0.655481 -1.919733  8.242793     0.016176    0.009363   -0.002093  
      0.706618 -1.909577 11.450120     0.022463    0.033899   -0.043741  
      0.885397 -4.968791  8.332744     0.003519    0.063099   -0.046286  
      2.059819  0.321838  3.370297     0.045682   -0.069006    0.140273  
      4.926769  1.907993  6.495687    -0.072493   -0.141152    0.071384  
 
  86 f  =    8.877471 THz    55.778795 2PiTHz  296.120554 cm-1    36.714253 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505     0.031501   -0.069838    0.094985  
     -3.229173  2.434061  9.317782    -0.012197   -0.006133    0.086040  
      1.304352 -2.442628  4.678613     0.024945   -0.050801    0.056063  
      0.371867 -2.353792  5.205579     0.016480   -0.033700    0.036294  
      1.298274 -2.431126  3.602304     0.003546   -0.031562    0.028616  
      2.157684 -2.849093  5.190202     0.019717   -0.011188    0.030968  
     -5.129782 -1.653363  9.764177     0.113302    0.146191    0.007659  
     -4.283291 -3.291702  7.867314    -0.007403   -0.067899    0.182987  
     -3.419987 -0.781169  7.914442    -0.017231   -0.029136   -0.023345  
     -1.796066  0.154280  9.826000    -0.061808    0.235596    0.023305  
     -1.749158  1.385612  2.466776    -0.017681   -0.065310   -0.048338  
     -1.709667  1.129522  7.372826     0.050111   -0.181593   -0.256273  
     -1.039995  1.901622  4.936797    -0.029896    0.083881    0.047338  
     -0.851118  3.569713  6.973285     0.113260    0.011944    0.141135  
     -0.835055 -1.356524  7.852852    -0.003880    0.028847    0.249313  
     -0.610196 -1.070060 11.907301    -0.143100   -0.126290    0.004152  
     -3.580179  1.172877  9.176910    -0.010870   -0.008894    0.083366  
      0.696246 -3.474968  7.743046     0.131181    0.018212   -0.121085  
      0.750165  5.649720  6.698012     0.070500   -0.134778    0.024812  
      0.783209  1.234735  3.101821     0.010411    0.084357   -0.064030  
      0.872864 -1.816218  9.847395    -0.190096    0.115782   -0.010117  
      0.879211  1.556855  6.755919     0.103179    0.033645   -0.037276  
      1.468826 -4.918149  9.840393     0.014263    0.004674   -0.057162  
      1.815777 -1.113274  7.497320     0.171866   -0.072477    0.091961  
      1.864166 -0.431208  4.903998    -0.103007   -0.001166   -0.043973  
      1.884584 -5.806647  7.371634     0.008073   -0.008847   -0.033374  
      2.018662 -1.262768 12.173895     0.031549   -0.188480   -0.120605  
      2.133962 -0.926645  2.363731    -0.034634    0.130975   -0.198956  
      3.391901  1.196360  3.442565     0.072075   -0.109735    0.087310  
      3.696679  0.915100  6.665664    -0.120579    0.261469    0.165544  
      4.523905  3.418492  6.999210     0.017839    0.003467   -0.087593  
     -4.686787 -1.746852  8.198351    -0.006919   -0.080586   -0.009427  
     -1.931722 -0.218992  8.242230    -0.089763    0.069902    0.066340  
     -1.924725 -0.274092 11.388279    -0.072313   -0.005899   -0.040101  
     -0.744548  5.083034  6.421264     0.041405   -0.004990    0.011826  
     -0.638839  2.012520  6.518935     0.140420    0.030642    0.023531  
     -0.599325  2.044698  3.386725    -0.097080   -0.103288    0.049099  
      0.655481 -1.919733  8.242793     0.041300    0.008293   -0.003018  
      0.706618 -1.909577 11.450120    -0.133693   -0.013578   -0.048112  
      0.885397 -4.968791  8.332744     0.026680    0.014631   -0.084172  
      2.059819  0.321838  3.370297    -0.040193    0.042349   -0.106600  
      4.926769  1.907993  6.495687     0.011606    0.049095   -0.081875  
 
  87 f  =    8.816707 THz    55.397004 2PiTHz  294.093689 cm-1    36.462954 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505     0.000696   -0.064441   -0.002673  
     -3.229173  2.434061  9.317782    -0.031982    0.015366   -0.057344  
      1.304352 -2.442628  4.678613    -0.011460   -0.020559   -0.006493  
      0.371867 -2.353792  5.205579    -0.008584    0.010043   -0.009440  
      1.298274 -2.431126  3.602304     0.002635    0.013688   -0.002875  
      2.157684 -2.849093  5.190202    -0.015846   -0.033485   -0.003119  
     -5.129782 -1.653363  9.764177     0.080779   -0.049225    0.015729  
     -4.283291 -3.291702  7.867314    -0.028416    0.025987   -0.019860  
     -3.419987 -0.781169  7.914442    -0.003932    0.120937    0.091737  
     -1.796066  0.154280  9.826000     0.122658   -0.014938   -0.015586  
     -1.749158  1.385612  2.466776    -0.282168    0.074911    0.303465  
     -1.709667  1.129522  7.372826    -0.075829    0.013519   -0.096304  
     -1.039995  1.901622  4.936797     0.062843   -0.139714    0.003747  
     -0.851118  3.569713  6.973285    -0.001792   -0.048453   -0.028060  
     -0.835055 -1.356524  7.852852    -0.073648   -0.019462   -0.059848  
     -0.610196 -1.070060 11.907301    -0.090349   -0.336623   -0.075404  
     -3.580179  1.172877  9.176910    -0.018664    0.031237   -0.037143  
      0.696246 -3.474968  7.743046    -0.035076    0.073700   -0.070925  
      0.750165  5.649720  6.698012    -0.011860   -0.027788    0.104926  
      0.783209  1.234735  3.101821     0.015736    0.052539    0.034882  
      0.872864 -1.816218  9.847395     0.161711    0.090385   -0.021328  
      0.879211  1.556855  6.755919    -0.009181   -0.078737   -0.053036  
      1.468826 -4.918149  9.840393    -0.142979    0.117942   -0.001146  
      1.815777 -1.113274  7.497320    -0.023521    0.191719    0.288641  
      1.864166 -0.431208  4.903998     0.068862   -0.085796    0.021024  
      1.884584 -5.806647  7.371634    -0.048240    0.029790   -0.204997  
      2.018662 -1.262768 12.173895     0.161685    0.071905   -0.155885  
      2.133962 -0.926645  2.363731    -0.005718    0.037353   -0.007105  
      3.391901  1.196360  3.442565     0.073483   -0.066881    0.120461  
      3.696679  0.915100  6.665664     0.009369   -0.134477    0.109564  
      4.523905  3.418492  6.999210    -0.014776    0.025171   -0.038470  
     -4.686787 -1.746852  8.198351     0.080152    0.072830    0.005780  
     -1.931722 -0.218992  8.242230     0.028398    0.090083   -0.027652  
     -1.924725 -0.274092 11.388279     0.042871   -0.162469   -0.051586  
     -0.744548  5.083034  6.421264    -0.000059   -0.033144    0.064058  
     -0.638839  2.012520  6.518935     0.020882   -0.062206   -0.047875  
     -0.599325  2.044698  3.386725    -0.051505    0.039163    0.020168  
      0.655481 -1.919733  8.242793    -0.090775    0.087769    0.044748  
      0.706618 -1.909577 11.450120     0.183712   -0.021325   -0.073175  
      0.885397 -4.968791  8.332744     0.042725    0.068935   -0.130003  
      2.059819  0.321838  3.370297     0.025942    0.028633    0.047376  
      4.926769  1.907993  6.495687    -0.165201   -0.004562    0.039759  
 
  88 f  =    8.634061 THz    54.249403 2PiTHz  288.001263 cm-1    35.707590 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505     0.000875   -0.000880    0.081597  
     -3.229173  2.434061  9.317782    -0.001819   -0.068062   -0.007483  
      1.304352 -2.442628  4.678613     0.084337   -0.019593   -0.031092  
      0.371867 -2.353792  5.205579     0.037855   -0.035370   -0.023274  
      1.298274 -2.431126  3.602304     0.052915   -0.035053   -0.015885  
      2.157684 -2.849093  5.190202     0.049664    0.009034   -0.009091  
     -5.129782 -1.653363  9.764177     0.093484   -0.194481   -0.046461  
     -4.283291 -3.291702  7.867314     0.157171    0.051227    0.016933  
     -3.419987 -0.781169  7.914442    -0.074926    0.126361   -0.109603  
     -1.796066  0.154280  9.826000     0.016275    0.058611    0.016498  
     -1.749158  1.385612  2.466776    -0.060961    0.040795    0.204575  
     -1.709667  1.129522  7.372826     0.044167   -0.231024   -0.137287  
     -1.039995  1.901622  4.936797    -0.176176   -0.125609    0.030907  
     -0.851118  3.569713  6.973285    -0.190737   -0.103715   -0.072892  
     -0.835055 -1.356524  7.852852     0.059166    0.045728    0.037386  
     -0.610196 -1.070060 11.907301    -0.088058   -0.076678   -0.009564  
     -3.580179  1.172877  9.176910    -0.038006   -0.067471    0.036433  
      0.696246 -3.474968  7.743046    -0.206667    0.018223    0.023167  
      0.750165  5.649720  6.698012     0.015382    0.061129   -0.031142  
      0.783209  1.234735  3.101821    -0.015833    0.106700    0.090934  
      0.872864 -1.816218  9.847395    -0.047292   -0.028144   -0.027797  
      0.879211  1.556855  6.755919     0.062470    0.101522   -0.019762  
      1.468826 -4.918149  9.840393     0.004850   -0.075379    0.025576  
      1.815777 -1.113274  7.497320     0.175430   -0.135356   -0.043416  
      1.864166 -0.431208  4.903998    -0.167853    0.112992    0.028080  
      1.884584 -5.806647  7.371634     0.103025    0.171098    0.022877  
      2.018662 -1.262768 12.173895     0.001615    0.033366   -0.146487  
      2.133962 -0.926645  2.363731     0.213239   -0.021564    0.138856  
      3.391901  1.196360  3.442565    -0.053427    0.116823   -0.167595  
      3.696679  0.915100  6.665664     0.022986   -0.046379   -0.120040  
      4.523905  3.418492  6.999210     0.150291   -0.006106    0.062047  
     -4.686787 -1.746852  8.198351    -0.024245    0.063694   -0.144588  
     -1.931722 -0.218992  8.242230    -0.041488   -0.089527    0.051754  
     -1.924725 -0.274092 11.388279    -0.008980    0.168407    0.065710  
     -0.744548  5.083034  6.421264     0.077808   -0.117365   -0.015245  
     -0.638839  2.012520  6.518935    -0.029307   -0.149624   -0.030467  
     -0.599325  2.044698  3.386725    -0.021859    0.136333    0.149756  
      0.655481 -1.919733  8.242793     0.066258    0.020513   -0.048010  
      0.706618 -1.909577 11.450120    -0.075096   -0.024787   -0.052140  
      0.885397 -4.968791  8.332744    -0.055158    0.076732    0.038396  
      2.059819  0.321838  3.370297    -0.043352    0.092964    0.026503  
      4.926769  1.907993  6.495687     0.054981   -0.048238    0.068625  
 
  89 f  =    8.542180 THz    53.672099 2PiTHz  284.936448 cm-1    35.327601 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505     0.212533   -0.062641    0.164492  
     -3.229173  2.434061  9.317782     0.026928    0.023686    0.025375  
      1.304352 -2.442628  4.678613    -0.045442    0.061136    0.106852  
      0.371867 -2.353792  5.205579    -0.017512    0.026248    0.067272  
      1.298274 -2.431126  3.602304    -0.039558    0.030496    0.056225  
      2.157684 -2.849093  5.190202    -0.026925    0.016805    0.046111  
     -5.129782 -1.653363  9.764177     0.207093    0.089981    0.018061  
     -4.283291 -3.291702  7.867314     0.000184   -0.041979    0.013806  
     -3.419987 -0.781169  7.914442     0.158985   -0.123220   -0.033091  
     -1.796066  0.154280  9.826000     0.138836    0.216462   -0.038025  
     -1.749158  1.385612  2.466776    -0.075250   -0.046479    0.169704  
     -1.709667  1.129522  7.372826    -0.037818    0.049589    0.070026  
     -1.039995  1.901622  4.936797    -0.058281    0.025419    0.012558  
     -0.851118  3.569713  6.973285    -0.295355   -0.034705    0.050209  
     -0.835055 -1.356524  7.852852    -0.066057   -0.101861   -0.015811  
     -0.610196 -1.070060 11.907301    -0.050267    0.061157   -0.087893  
     -3.580179  1.172877  9.176910    -0.005043   -0.058840   -0.018584  
      0.696246 -3.474968  7.743046    -0.086064   -0.064069   -0.035694  
      0.750165  5.649720  6.698012    -0.056184   -0.017551   -0.039379  
      0.783209  1.234735  3.101821    -0.027454    0.023584   -0.227236  
      0.872864 -1.816218  9.847395    -0.135348   -0.001702    0.005531  
      0.879211  1.556855  6.755919    -0.057004   -0.184806   -0.213660  
      1.468826 -4.918149  9.840393     0.126616    0.094312    0.000553  
      1.815777 -1.113274  7.497320    -0.089688   -0.119255   -0.050693  
      1.864166 -0.431208  4.903998     0.131059    0.134985   -0.015380  
      1.884584 -5.806647  7.371634    -0.042422   -0.014289   -0.039572  
      2.018662 -1.262768 12.173895     0.032176   -0.025917    0.086391  
      2.133962 -0.926645  2.363731    -0.131884    0.020119    0.001979  
      3.391901  1.196360  3.442565     0.002138    0.068451   -0.104793  
      3.696679  0.915100  6.665664     0.189547   -0.102814   -0.008496  
      4.523905  3.418492  6.999210     0.025606    0.037697   -0.007211  
     -4.686787 -1.746852  8.198351     0.156707   -0.035274    0.022801  
     -1.931722 -0.218992  8.242230     0.106981    0.020497    0.010601  
     -1.924725 -0.274092 11.388279    -0.106304    0.038257   -0.136980  
     -0.744548  5.083034  6.421264    -0.147104   -0.017897    0.102344  
     -0.638839  2.012520  6.518935    -0.071562   -0.030807    0.008348  
     -0.599325  2.044698  3.386725     0.000374   -0.032063    0.050409  
      0.655481 -1.919733  8.242793    -0.117108   -0.134534    0.003998  
      0.706618 -1.909577 11.450120    -0.003713    0.095596    0.049015  
      0.885397 -4.968791  8.332744     0.048040   -0.026469    0.021884  
      2.059819  0.321838  3.370297    -0.013797    0.126269   -0.072690  
      4.926769  1.907993  6.495687     0.131107    0.065625    0.019615  
 
  90 f  =    8.352377 THz    52.479534 2PiTHz  278.605316 cm-1    34.542641 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505     0.040282    0.188651   -0.096846  
     -3.229173  2.434061  9.317782     0.015829    0.065241   -0.025722  
      1.304352 -2.442628  4.678613     0.040672    0.036054   -0.095505  
      0.371867 -2.353792  5.205579     0.021154    0.024922   -0.053507  
      1.298274 -2.431126  3.602304     0.031730    0.015267   -0.049519  
      2.157684 -2.849093  5.190202     0.024355    0.024050   -0.052194  
     -5.129782 -1.653363  9.764177     0.059414    0.194902   -0.031113  
     -4.283291 -3.291702  7.867314    -0.068713    0.026724   -0.037817  
     -3.419987 -0.781169  7.914442     0.045044   -0.045523    0.066038  
     -1.796066  0.154280  9.826000     0.081963    0.061774    0.068701  
     -1.749158  1.385612  2.466776    -0.004014    0.036231    0.082364  
     -1.709667  1.129522  7.372826    -0.001827    0.018378    0.252673  
     -1.039995  1.901622  4.936797    -0.010066    0.204830    0.036073  
     -0.851118  3.569713  6.973285    -0.031489   -0.012678    0.038269  
     -0.835055 -1.356524  7.852852     0.026210   -0.079369    0.033671  
     -0.610196 -1.070060 11.907301    -0.167804   -0.191707    0.077653  
     -3.580179  1.172877  9.176910    -0.034891    0.064130   -0.027317  
      0.696246 -3.474968  7.743046    -0.043841    0.002170   -0.084632  
      0.750165  5.649720  6.698012     0.053730   -0.025400   -0.019923  
      0.783209  1.234735  3.101821    -0.092303   -0.240641   -0.149151  
      0.872864 -1.816218  9.847395    -0.008093   -0.098477   -0.046860  
      0.879211  1.556855  6.755919    -0.106979   -0.034492   -0.067238  
      1.468826 -4.918149  9.840393     0.030530    0.003059   -0.012537  
      1.815777 -1.113274  7.497320     0.032827    0.137294   -0.031046  
      1.864166 -0.431208  4.903998    -0.050085    0.025653   -0.000745  
      1.884584 -5.806647  7.371634     0.002762    0.176521   -0.146039  
      2.018662 -1.262768 12.173895    -0.133477    0.042458   -0.014071  
      2.133962 -0.926645  2.363731     0.129117   -0.182636    0.082640  
      3.391901  1.196360  3.442565     0.081375   -0.204339    0.129217  
      3.696679  0.915100  6.665664     0.044869    0.058647    0.154151  
      4.523905  3.418492  6.999210    -0.053038   -0.009634   -0.037963  
     -4.686787 -1.746852  8.198351    -0.096937    0.076468   -0.093203  
     -1.931722 -0.218992  8.242230     0.084464   -0.135864    0.167697  
     -1.924725 -0.274092 11.388279    -0.012544    0.066263    0.067400  
     -0.744548  5.083034  6.421264     0.127753   -0.093770   -0.089625  
     -0.638839  2.012520  6.518935    -0.159578   -0.038295    0.120861  
     -0.599325  2.044698  3.386725     0.066683    0.014529    0.037109  
      0.655481 -1.919733  8.242793     0.129534    0.025948   -0.110390  
      0.706618 -1.909577 11.450120    -0.152928   -0.040622   -0.069222  
      0.885397 -4.968791  8.332744    -0.015900    0.036588   -0.015260  
      2.059819  0.321838  3.370297     0.013922   -0.157936   -0.053109  
      4.926769  1.907993  6.495687     0.078965    0.028964    0.024933  
 
  91 f  =    8.242474 THz    51.788990 2PiTHz  274.939330 cm-1    34.088117 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505    -0.081431   -0.021971   -0.281193  
     -3.229173  2.434061  9.317782     0.022258    0.079352   -0.028256  
      1.304352 -2.442628  4.678613    -0.072156    0.005078    0.101493  
      0.371867 -2.353792  5.205579    -0.031737   -0.004097    0.064301  
      1.298274 -2.431126  3.602304    -0.051964    0.043442    0.052727  
      2.157684 -2.849093  5.190202    -0.039329   -0.017054    0.037322  
     -5.129782 -1.653363  9.764177     0.274725   -0.036456    0.032480  
     -4.283291 -3.291702  7.867314    -0.037192    0.037763   -0.056849  
     -3.419987 -0.781169  7.914442     0.076479    0.066443    0.126748  
     -1.796066  0.154280  9.826000     0.169559    0.263620    0.013081  
     -1.749158  1.385612  2.466776     0.050442    0.070302   -0.050625  
     -1.709667  1.129522  7.372826    -0.013823    0.007115   -0.034245  
     -1.039995  1.901622  4.936797     0.097826   -0.237426    0.002768  
     -0.851118  3.569713  6.973285    -0.173192   -0.068366   -0.033654  
     -0.835055 -1.356524  7.852852     0.022612    0.025647   -0.102513  
     -0.610196 -1.070060 11.907301    -0.094990   -0.034167   -0.048769  
     -3.580179  1.172877  9.176910     0.031790    0.061669   -0.039283  
      0.696246 -3.474968  7.743046     0.167992   -0.030428   -0.065489  
      0.750165  5.649720  6.698012    -0.005744    0.025170    0.087136  
      0.783209  1.234735  3.101821     0.083957    0.058618    0.285549  
      0.872864 -1.816218  9.847395    -0.204638   -0.091444   -0.046780  
      0.879211  1.556855  6.755919     0.049230    0.089098    0.148873  
      1.468826 -4.918149  9.840393    -0.016734   -0.166568    0.002413  
      1.815777 -1.113274  7.497320    -0.037780    0.041343   -0.083230  
      1.864166 -0.431208  4.903998     0.102632   -0.164351   -0.003805  
      1.884584 -5.806647  7.371634    -0.092771   -0.029524    0.029923  
      2.018662 -1.262768 12.173895    -0.117634    0.006984    0.139255  
      2.133962 -0.926645  2.363731    -0.063236   -0.052553   -0.037018  
      3.391901  1.196360  3.442565    -0.083351    0.042993    0.044459  
      3.696679  0.915100  6.665664    -0.110144    0.108832   -0.039713  
      4.523905  3.418492  6.999210    -0.026291    0.001773   -0.041108  
     -4.686787 -1.746852  8.198351     0.070835    0.087824   -0.014475  
     -1.931722 -0.218992  8.242230     0.144417    0.092486    0.058539  
     -1.924725 -0.274092 11.388279    -0.047809    0.079596   -0.047088  
     -0.744548  5.083034  6.421264     0.045967   -0.087245    0.079248  
     -0.638839  2.012520  6.518935     0.035970   -0.069691   -0.003761  
     -0.599325  2.044698  3.386725     0.040492    0.051377    0.013577  
      0.655481 -1.919733  8.242793     0.017823   -0.030054   -0.125243  
      0.706618 -1.909577 11.450120    -0.098766    0.005944   -0.019464  
      0.885397 -4.968791  8.332744    -0.075381   -0.040568    0.039048  
      2.059819  0.321838  3.370297     0.018571   -0.127472    0.022699  
      4.926769  1.907993  6.495687    -0.037007   -0.000223    0.000887  
 
  92 f  =    8.135996 THz    51.119971 2PiTHz  271.387617 cm-1    33.647761 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505    -0.128215   -0.199495   -0.290744  
     -3.229173  2.434061  9.317782    -0.044073   -0.022364   -0.001811  
      1.304352 -2.442628  4.678613    -0.022451    0.009515    0.278352  
      0.371867 -2.353792  5.205579    -0.002662   -0.036549    0.163884  
      1.298274 -2.431126  3.602304    -0.026690    0.071257    0.144156  
      2.157684 -2.849093  5.190202    -0.013747   -0.022144    0.125813  
     -5.129782 -1.653363  9.764177    -0.081585    0.020957   -0.031370  
     -4.283291 -3.291702  7.867314     0.095891   -0.025961   -0.049448  
     -3.419987 -0.781169  7.914442     0.053821   -0.074240   -0.052647  
     -1.796066  0.154280  9.826000     0.004543   -0.087073    0.016995  
     -1.749158  1.385612  2.466776     0.004538   -0.006549   -0.057911  
     -1.709667  1.129522  7.372826     0.123580    0.030083    0.123868  
     -1.039995  1.901622  4.936797     0.046762    0.102116    0.001344  
     -0.851118  3.569713  6.973285    -0.046855    0.032040   -0.014268  
     -0.835055 -1.356524  7.852852    -0.011295   -0.037956    0.095190  
     -0.610196 -1.070060 11.907301    -0.068754   -0.108544    0.108527  
     -3.580179  1.172877  9.176910    -0.041455   -0.025178   -0.091100  
      0.696246 -3.474968  7.743046    -0.101407    0.037909   -0.065263  
      0.750165  5.649720  6.698012    -0.018170   -0.033618   -0.068508  
      0.783209  1.234735  3.101821     0.060081    0.051359    0.045783  
      0.872864 -1.816218  9.847395     0.062801    0.010287    0.031858  
      0.879211  1.556855  6.755919     0.010303   -0.039387    0.033356  
      1.468826 -4.918149  9.840393    -0.054717    0.063285   -0.014200  
      1.815777 -1.113274  7.497320    -0.054836   -0.210145   -0.256123  
      1.864166 -0.431208  4.903998     0.053593    0.081271    0.026719  
      1.884584 -5.806647  7.371634    -0.053960    0.168527   -0.290731  
      2.018662 -1.262768 12.173895     0.045178   -0.077835   -0.043905  
      2.133962 -0.926645  2.363731     0.129479    0.026483    0.186881  
      3.391901  1.196360  3.442565     0.064919    0.129810    0.018881  
      3.696679  0.915100  6.665664    -0.163143    0.110656    0.077143  
      4.523905  3.418492  6.999210     0.009549   -0.023774    0.114747  
     -4.686787 -1.746852  8.198351     0.054188   -0.070789   -0.027123  
     -1.931722 -0.218992  8.242230     0.020385   -0.017234    0.036805  
     -1.924725 -0.274092 11.388279    -0.021374   -0.064668    0.004210  
     -0.744548  5.083034  6.421264    -0.075339    0.038945   -0.023930  
     -0.638839  2.012520  6.518935     0.057438    0.055400    0.034258  
     -0.599325  2.044698  3.386725     0.011195   -0.010099   -0.041444  
      0.655481 -1.919733  8.242793    -0.012114   -0.013245    0.033002  
      0.706618 -1.909577 11.450120    -0.022387   -0.065809    0.066688  
      0.885397 -4.968791  8.332744     0.094999    0.120669   -0.101289  
      2.059819  0.321838  3.370297     0.134938    0.159238    0.084224  
      4.926769  1.907993  6.495687    -0.110649   -0.019070    0.013313  
 
  93 f  =    7.859539 THz    49.382939 2PiTHz  262.165997 cm-1    32.504426 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505     0.021148   -0.066455    0.048906  
     -3.229173  2.434061  9.317782    -0.015401   -0.042513    0.068683  
      1.304352 -2.442628  4.678613    -0.180474    0.056184   -0.203730  
      0.371867 -2.353792  5.205579    -0.096602    0.066461   -0.113244  
      1.298274 -2.431126  3.602304    -0.105656   -0.023335   -0.106525  
      2.157684 -2.849093  5.190202    -0.107446    0.010219   -0.100448  
     -5.129782 -1.653363  9.764177    -0.123633    0.187332    0.037188  
     -4.283291 -3.291702  7.867314    -0.053247    0.011240    0.008436  
     -3.419987 -0.781169  7.914442    -0.030077   -0.041771    0.156311  
     -1.796066  0.154280  9.826000     0.036723   -0.071369    0.030189  
     -1.749158  1.385612  2.466776    -0.107116   -0.004382    0.128810  
     -1.709667  1.129522  7.372826     0.037819   -0.121714   -0.226471  
     -1.039995  1.901622  4.936797     0.147340    0.109624   -0.036303  
     -0.851118  3.569713  6.973285    -0.216059   -0.000411   -0.076030  
     -0.835055 -1.356524  7.852852     0.071698    0.165231    0.003911  
     -0.610196 -1.070060 11.907301     0.015717    0.048960    0.009626  
     -3.580179  1.172877  9.176910     0.105671   -0.053172    0.154319  
      0.696246 -3.474968  7.743046    -0.160821   -0.010467    0.017624  
      0.750165  5.649720  6.698012     0.001477   -0.064776    0.131787  
      0.783209  1.234735  3.101821    -0.074495   -0.238070    0.061508  
      0.872864 -1.816218  9.847395     0.042707   -0.199081   -0.005409  
      0.879211  1.556855  6.755919     0.117724    0.106277   -0.087667  
      1.468826 -4.918149  9.840393     0.099843   -0.119901    0.025126  
      1.815777 -1.113274  7.497320     0.043730   -0.112390   -0.050750  
      1.864166 -0.431208  4.903998     0.292801   -0.110174   -0.015331  
      1.884584 -5.806647  7.371634     0.035445    0.107182   -0.106055  
      2.018662 -1.262768 12.173895    -0.038063    0.025314    0.003567  
      2.133962 -0.926645  2.363731     0.004434    0.063552   -0.035304  
      3.391901  1.196360  3.442565     0.041750    0.083058   -0.079727  
      3.696679  0.915100  6.665664    -0.054427    0.089211   -0.006535  
      4.523905  3.418492  6.999210    -0.039538    0.012729    0.026383  
     -4.686787 -1.746852  8.198351    -0.119334    0.010966    0.084423  
     -1.931722 -0.218992  8.242230    -0.053595    0.067581    0.022908  
     -1.924725 -0.274092 11.388279    -0.036155   -0.010816    0.055399  
     -0.744548  5.083034  6.421264    -0.055637    0.037079    0.009736  
     -0.638839  2.012520  6.518935     0.097942    0.035273   -0.079868  
     -0.599325  2.044698  3.386725     0.049644   -0.038033   -0.059441  
      0.655481 -1.919733  8.242793    -0.021528   -0.018149   -0.017424  
      0.706618 -1.909577 11.450120    -0.031532   -0.002645   -0.002571  
      0.885397 -4.968791  8.332744     0.099273    0.037804    0.018401  
      2.059819  0.321838  3.370297     0.153003   -0.009079    0.030848  
      4.926769  1.907993  6.495687    -0.022500    0.032941    0.030379  
 
  94 f  =    7.561501 THz    47.510312 2PiTHz  252.224522 cm-1    31.271841 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505     0.051997    0.047045   -0.306809  
     -3.229173  2.434061  9.317782     0.006480   -0.023879    0.038607  
      1.304352 -2.442628  4.678613    -0.039019   -0.026834    0.141559  
      0.371867 -2.353792  5.205579    -0.015337   -0.035899    0.084763  
      1.298274 -2.431126  3.602304    -0.030434    0.005984    0.072531  
      2.157684 -2.849093  5.190202    -0.010971   -0.003647    0.065121  
     -5.129782 -1.653363  9.764177    -0.005910    0.283067   -0.018051  
     -4.283291 -3.291702  7.867314    -0.049171   -0.012799    0.055487  
     -3.419987 -0.781169  7.914442     0.049134   -0.124525   -0.008051  
     -1.796066  0.154280  9.826000    -0.002406    0.006025   -0.005137  
     -1.749158  1.385612  2.466776     0.070498   -0.132738    0.080024  
     -1.709667  1.129522  7.372826    -0.147625   -0.203399   -0.316210  
     -1.039995  1.901622  4.936797     0.021270    0.218026    0.033597  
     -0.851118  3.569713  6.973285    -0.028406    0.001779    0.003847  
     -0.835055 -1.356524  7.852852    -0.011704   -0.017560    0.028644  
     -0.610196 -1.070060 11.907301     0.106652    0.135202   -0.017774  
     -3.580179  1.172877  9.176910     0.056619    0.007200   -0.013664  
      0.696246 -3.474968  7.743046    -0.001230    0.085588    0.093509  
      0.750165  5.649720  6.698012     0.003993   -0.010997    0.050714  
      0.783209  1.234735  3.101821     0.035472    0.022419    0.102674  
      0.872864 -1.816218  9.847395     0.012477    0.070334   -0.009420  
      0.879211  1.556855  6.755919    -0.041856   -0.043110    0.116572  
      1.468826 -4.918149  9.840393    -0.070454    0.090132    0.057892  
      1.815777 -1.113274  7.497320    -0.051245    0.142011   -0.068409  
      1.864166 -0.431208  4.903998    -0.010496   -0.041856   -0.044083  
      1.884584 -5.806647  7.371634    -0.131108    0.033140    0.027148  
      2.018662 -1.262768 12.173895     0.145284   -0.048969   -0.220446  
      2.133962 -0.926645  2.363731    -0.121765   -0.122864   -0.004011  
      3.391901  1.196360  3.442565    -0.046888   -0.028590   -0.060785  
      3.696679  0.915100  6.665664     0.161958   -0.244102   -0.050968  
      4.523905  3.418492  6.999210     0.065245   -0.042543    0.087761  
     -4.686787 -1.746852  8.198351    -0.012723   -0.004939   -0.021630  
     -1.931722 -0.218992  8.242230    -0.027027   -0.047837   -0.020415  
     -1.924725 -0.274092 11.388279    -0.001605    0.055901    0.043380  
     -0.744548  5.083034  6.421264    -0.016132    0.006094   -0.034702  
     -0.638839  2.012520  6.518935    -0.039569   -0.018589    0.048052  
     -0.599325  2.044698  3.386725     0.042434   -0.003913    0.075913  
      0.655481 -1.919733  8.242793     0.037208    0.164575   -0.005976  
      0.706618 -1.909577 11.450120     0.042561   -0.041852   -0.034623  
      0.885397 -4.968791  8.332744    -0.118913    0.096522    0.082773  
      2.059819  0.321838  3.370297    -0.020053   -0.106903   -0.081186  
      4.926769  1.907993  6.495687     0.096406   -0.116782    0.133469  
 
  95 f  =    7.306039 THz    45.905196 2PiTHz  243.703224 cm-1    30.215335 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505     0.056613   -0.035707    0.021222  
     -3.229173  2.434061  9.317782     0.003862   -0.001371    0.025144  
      1.304352 -2.442628  4.678613    -0.052750    0.002651    0.144756  
      0.371867 -2.353792  5.205579    -0.028477   -0.029144    0.077899  
      1.298274 -2.431126  3.602304    -0.033547    0.021229    0.074638  
      2.157684 -2.849093  5.190202    -0.029942   -0.014214    0.065633  
     -5.129782 -1.653363  9.764177    -0.119339   -0.088029   -0.041331  
     -4.283291 -3.291702  7.867314    -0.030520    0.040240   -0.109978  
     -3.419987 -0.781169  7.914442     0.000699   -0.008537    0.074087  
     -1.796066  0.154280  9.826000    -0.141557    0.001302    0.077086  
     -1.749158  1.385612  2.466776    -0.052160    0.067621    0.092731  
     -1.709667  1.129522  7.372826     0.020738    0.020529    0.121202  
     -1.039995  1.901622  4.936797     0.019831    0.000893   -0.025888  
     -0.851118  3.569713  6.973285     0.101157   -0.040743   -0.050786  
     -0.835055 -1.356524  7.852852    -0.027670   -0.024307    0.167644  
     -0.610196 -1.070060 11.907301     0.153574    0.280471   -0.024672  
     -3.580179  1.172877  9.176910    -0.019961   -0.056649   -0.042967  
      0.696246 -3.474968  7.743046     0.238292   -0.002941   -0.043681  
      0.750165  5.649720  6.698012    -0.070785    0.047662    0.122851  
      0.783209  1.234735  3.101821     0.068952    0.125702   -0.073965  
      0.872864 -1.816218  9.847395    -0.049098   -0.293603   -0.028823  
      0.879211  1.556855  6.755919    -0.040651   -0.141413   -0.096431  
      1.468826 -4.918149  9.840393     0.133003   -0.359837   -0.019345  
      1.815777 -1.113274  7.497320     0.045935    0.104346    0.202802  
      1.864166 -0.431208  4.903998    -0.038113   -0.015190    0.007358  
      1.884584 -5.806647  7.371634    -0.037034    0.126171   -0.145771  
      2.018662 -1.262768 12.173895     0.143240    0.040028   -0.279585  
      2.133962 -0.926645  2.363731    -0.046606   -0.052023    0.045765  
      3.391901  1.196360  3.442565    -0.027878    0.073724    0.007735  
      3.696679  0.915100  6.665664    -0.007837    0.054157    0.002109  
      4.523905  3.418492  6.999210    -0.065027    0.030244   -0.130529  
     -4.686787 -1.746852  8.198351    -0.041423    0.032293   -0.074011  
     -1.931722 -0.218992  8.242230    -0.046336    0.022602    0.147130  
     -1.924725 -0.274092 11.388279    -0.069009    0.038917    0.083309  
     -0.744548  5.083034  6.421264    -0.069270   -0.036111   -0.028761  
     -0.638839  2.012520  6.518935    -0.014038   -0.088016   -0.020580  
     -0.599325  2.044698  3.386725     0.039047    0.083411   -0.028131  
      0.655481 -1.919733  8.242793     0.019382   -0.038363   -0.005180  
      0.706618 -1.909577 11.450120     0.016040    0.062967   -0.071813  
      0.885397 -4.968791  8.332744     0.041052   -0.019549    0.003183  
      2.059819  0.321838  3.370297    -0.010171    0.027087   -0.019502  
      4.926769  1.907993  6.495687     0.027198    0.009151   -0.043648  
 
  96 f  =    6.836000 THz    42.951853 2PiTHz  228.024409 cm-1    28.271411 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505    -0.023265   -0.013380   -0.081020  
     -3.229173  2.434061  9.317782    -0.002956    0.015271    0.049127  
      1.304352 -2.442628  4.678613    -0.056220    0.024720    0.209792  
      0.371867 -2.353792  5.205579    -0.021077   -0.023250    0.125573  
      1.298274 -2.431126  3.602304    -0.045134    0.044355    0.106838  
      2.157684 -2.849093  5.190202    -0.023520   -0.002214    0.084501  
     -5.129782 -1.653363  9.764177    -0.019035    0.065097    0.010244  
     -4.283291 -3.291702  7.867314    -0.117700    0.010579   -0.017976  
     -3.419987 -0.781169  7.914442    -0.048627    0.023552   -0.161175  
     -1.796066  0.154280  9.826000    -0.112704    0.038231   -0.033120  
     -1.749158  1.385612  2.466776    -0.151835    0.007197    0.188030  
     -1.709667  1.129522  7.372826     0.015785    0.130948    0.050221  
     -1.039995  1.901622  4.936797    -0.002099    0.052479    0.017628  
     -0.851118  3.569713  6.973285     0.034230   -0.038563    0.065373  
     -0.835055 -1.356524  7.852852     0.051428    0.191244   -0.071659  
     -0.610196 -1.070060 11.907301    -0.005368    0.008317   -0.070703  
     -3.580179  1.172877  9.176910    -0.001796   -0.029409   -0.008736  
      0.696246 -3.474968  7.743046     0.114509   -0.005108    0.072074  
      0.750165  5.649720  6.698012     0.119940   -0.252754   -0.189143  
      0.783209  1.234735  3.101821     0.014515   -0.047062    0.016967  
      0.872864 -1.816218  9.847395    -0.035949    0.040784   -0.015412  
      0.879211  1.556855  6.755919     0.087598    0.093043   -0.182890  
      1.468826 -4.918149  9.840393     0.005013    0.021734    0.069760  
      1.815777 -1.113274  7.497320     0.049767    0.055867    0.070399  
      1.864166 -0.431208  4.903998    -0.000002    0.021045    0.047106  
      1.884584 -5.806647  7.371634     0.131890   -0.178947    0.165155  
      2.018662 -1.262768 12.173895    -0.080622    0.058706    0.024152  
      2.133962 -0.926645  2.363731     0.095232   -0.224647    0.213758  
      3.391901  1.196360  3.442565     0.135846   -0.155027   -0.293221  
      3.696679  0.915100  6.665664    -0.050793    0.036612   -0.132807  
      4.523905  3.418492  6.999210    -0.089641    0.040492    0.011763  
     -4.686787 -1.746852  8.198351    -0.082382    0.055050   -0.022878  
     -1.931722 -0.218992  8.242230    -0.112930    0.133266   -0.068764  
     -1.924725 -0.274092 11.388279    -0.023761   -0.078762   -0.075255  
     -0.744548  5.083034  6.421264     0.043390   -0.122337   -0.002346  
     -0.638839  2.012520  6.518935     0.068090    0.029994   -0.014270  
     -0.599325  2.044698  3.386725    -0.004957   -0.013973    0.028677  
      0.655481 -1.919733  8.242793    -0.001312    0.061751   -0.015439  
      0.706618 -1.909577 11.450120    -0.040860    0.028121   -0.035362  
      0.885397 -4.968791  8.332744     0.145259   -0.068827    0.039601  
      2.059819  0.321838  3.370297     0.065333   -0.075913    0.010802  
      4.926769  1.907993  6.495687    -0.070352    0.059273    0.078201  
 
  97 f  =    6.743864 THz    42.372946 2PiTHz  224.951081 cm-1    27.890367 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505    -0.096513    0.011026   -0.212626  
     -3.229173  2.434061  9.317782    -0.043591   -0.011958   -0.063673  
      1.304352 -2.442628  4.678613     0.346167   -0.104177   -0.000780  
      0.371867 -2.353792  5.205579     0.178279   -0.025334   -0.007953  
      1.298274 -2.431126  3.602304     0.194056   -0.063475    0.001386  
      2.157684 -2.849093  5.190202     0.168490   -0.070526    0.006929  
     -5.129782 -1.653363  9.764177    -0.091105   -0.007347    0.126209  
     -4.283291 -3.291702  7.867314     0.138738    0.037267    0.185568  
     -3.419987 -0.781169  7.914442    -0.011767    0.014233    0.160716  
     -1.796066  0.154280  9.826000    -0.074213    0.004779   -0.040468  
     -1.749158  1.385612  2.466776    -0.034841   -0.038827    0.089419  
     -1.709667  1.129522  7.372826    -0.029827    0.060657   -0.038410  
     -1.039995  1.901622  4.936797     0.062969    0.021356   -0.023874  
     -0.851118  3.569713  6.973285    -0.042508    0.006108    0.140636  
     -0.835055 -1.356524  7.852852     0.073189    0.138003   -0.182268  
     -0.610196 -1.070060 11.907301     0.021858    0.009440   -0.073615  
     -3.580179  1.172877  9.176910    -0.168692    0.031950   -0.073122  
      0.696246 -3.474968  7.743046    -0.080964   -0.024040    0.063666  
      0.750165  5.649720  6.698012    -0.012407    0.001870    0.101801  
      0.783209  1.234735  3.101821    -0.003851    0.014031   -0.283619  
      0.872864 -1.816218  9.847395    -0.126164   -0.178322    0.000219  
      0.879211  1.556855  6.755919     0.040286    0.131394   -0.172837  
      1.468826 -4.918149  9.840393     0.050082   -0.118107    0.032724  
      1.815777 -1.113274  7.497320    -0.024024    0.066730    0.003829  
      1.864166 -0.431208  4.903998    -0.024752    0.010398   -0.066858  
      1.884584 -5.806647  7.371634    -0.057861    0.024510   -0.068148  
      2.018662 -1.262768 12.173895     0.049982   -0.061638    0.031802  
      2.133962 -0.926645  2.363731    -0.071633   -0.031117    0.029569  
      3.391901  1.196360  3.442565    -0.011826   -0.036617    0.076759  
      3.696679  0.915100  6.665664    -0.096748    0.081772   -0.062450  
      4.523905  3.418492  6.999210     0.161652   -0.027889    0.141102  
     -4.686787 -1.746852  8.198351    -0.000569    0.008147    0.208174  
     -1.931722 -0.218992  8.242230     0.027981    0.040615   -0.083057  
     -1.924725 -0.274092 11.388279    -0.017945    0.000547   -0.046005  
     -0.744548  5.083034  6.421264    -0.020285   -0.005271    0.150306  
     -0.638839  2.012520  6.518935    -0.002311    0.076939   -0.033276  
     -0.599325  2.044698  3.386725     0.047104    0.013508   -0.038980  
      0.655481 -1.919733  8.242793    -0.017635    0.008164   -0.041389  
      0.706618 -1.909577 11.450120     0.048056   -0.066794    0.042878  
      0.885397 -4.968791  8.332744    -0.015537   -0.045350    0.055217  
      2.059819  0.321838  3.370297    -0.058367    0.039914   -0.086847  
      4.926769  1.907993  6.495687     0.004528   -0.051759    0.049215  
 
  98 f  =    6.573572 THz    41.302968 2PiTHz  219.270745 cm-1    27.186095 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505     0.025089   -0.001272   -0.166833  
     -3.229173  2.434061  9.317782     0.106887    0.012260    0.051056  
      1.304352 -2.442628  4.678613    -0.280149    0.117159   -0.088074  
      0.371867 -2.353792  5.205579    -0.156221    0.031471   -0.058852  
      1.298274 -2.431126  3.602304    -0.145591    0.022301   -0.045160  
      2.157684 -2.849093  5.190202    -0.142613    0.083211   -0.035026  
     -5.129782 -1.653363  9.764177    -0.024599   -0.102436    0.001269  
     -4.283291 -3.291702  7.867314     0.229198   -0.013957    0.239236  
     -3.419987 -0.781169  7.914442    -0.082042    0.041092   -0.205326  
     -1.796066  0.154280  9.826000    -0.002216   -0.085591   -0.120784  
     -1.749158  1.385612  2.466776     0.049822    0.037579    0.075903  
     -1.709667  1.129522  7.372826    -0.057334    0.051023    0.046989  
     -1.039995  1.901622  4.936797    -0.065342   -0.109164    0.078292  
     -0.851118  3.569713  6.973285     0.135134   -0.019505    0.096682  
     -0.835055 -1.356524  7.852852    -0.011441   -0.026659   -0.014353  
     -0.610196 -1.070060 11.907301    -0.078538   -0.023654   -0.146337  
     -3.580179  1.172877  9.176910     0.158915   -0.080289    0.052856  
      0.696246 -3.474968  7.743046     0.148318    0.037711    0.037441  
      0.750165  5.649720  6.698012    -0.060980    0.079993   -0.075935  
      0.783209  1.234735  3.101821    -0.004550   -0.025772   -0.037559  
      0.872864 -1.816218  9.847395     0.093013   -0.140794    0.039919  
      0.879211  1.556855  6.755919    -0.016390   -0.067096   -0.062597  
      1.468826 -4.918149  9.840393    -0.010913   -0.040629    0.056683  
      1.815777 -1.113274  7.497320    -0.019845    0.098677    0.017465  
      1.864166 -0.431208  4.903998    -0.091400   -0.020592   -0.099201  
      1.884584 -5.806647  7.371634    -0.083975    0.052960   -0.140389  
      2.018662 -1.262768 12.173895    -0.049101    0.004536    0.108889  
      2.133962 -0.926645  2.363731    -0.020229    0.000889   -0.092943  
      3.391901  1.196360  3.442565    -0.007517    0.034917    0.056534  
      3.696679  0.915100  6.665664    -0.034324    0.138745    0.078541  
      4.523905  3.418492  6.999210     0.176046    0.035439    0.224815  
     -4.686787 -1.746852  8.198351     0.008169   -0.034644    0.019535  
     -1.931722 -0.218992  8.242230    -0.100683   -0.040366   -0.141221  
     -1.924725 -0.274092 11.388279    -0.076046    0.046090   -0.161541  
     -0.744548  5.083034  6.421264    -0.003772   -0.071926   -0.017311  
     -0.638839  2.012520  6.518935    -0.006213   -0.042642    0.077790  
     -0.599325  2.044698  3.386725     0.059470   -0.020479    0.163687  
      0.655481 -1.919733  8.242793     0.038078    0.054205    0.037694  
      0.706618 -1.909577 11.450120    -0.003320   -0.001447    0.061084  
      0.885397 -4.968791  8.332744     0.032775    0.026917    0.035679  
      2.059819  0.321838  3.370297     0.017847    0.002488   -0.137440  
      4.926769  1.907993  6.495687     0.064060    0.061268    0.132075  
 
  99 f  =    6.443728 THz    40.487138 2PiTHz  214.939636 cm-1    26.649106 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505     0.007413    0.012696   -0.005063  
     -3.229173  2.434061  9.317782     0.020496    0.075747    0.034660  
      1.304352 -2.442628  4.678613     0.057462    0.016888   -0.077807  
      0.371867 -2.353792  5.205579     0.031335    0.038201   -0.041997  
      1.298274 -2.431126  3.602304     0.035350   -0.020226   -0.040120  
      2.157684 -2.849093  5.190202     0.032624    0.028126   -0.028890  
     -5.129782 -1.653363  9.764177    -0.036420   -0.125070   -0.030536  
     -4.283291 -3.291702  7.867314    -0.153254   -0.031108   -0.016929  
     -3.419987 -0.781169  7.914442     0.033851   -0.041931    0.060676  
     -1.796066  0.154280  9.826000    -0.030502    0.027821   -0.029070  
     -1.749158  1.385612  2.466776     0.030127   -0.008548   -0.023309  
     -1.709667  1.129522  7.372826     0.036875    0.046845    0.127812  
     -1.039995  1.901622  4.936797    -0.026679   -0.131851    0.081846  
     -0.851118  3.569713  6.973285    -0.172297   -0.000073    0.052986  
     -0.835055 -1.356524  7.852852     0.085003    0.063940    0.036050  
     -0.610196 -1.070060 11.907301     0.114059    0.253846    0.037075  
     -3.580179  1.172877  9.176910    -0.019127    0.094485    0.040191  
      0.696246 -3.474968  7.743046    -0.198739    0.022533    0.039370  
      0.750165  5.649720  6.698012     0.153251   -0.282421   -0.160764  
      0.783209  1.234735  3.101821     0.129623    0.241876    0.144377  
      0.872864 -1.816218  9.847395     0.041384   -0.114360    0.085655  
      0.879211  1.556855  6.755919     0.066918    0.105679    0.034148  
      1.468826 -4.918149  9.840393    -0.102167   -0.001785   -0.032717  
      1.815777 -1.113274  7.497320     0.026119    0.018779    0.051700  
      1.864166 -0.431208  4.903998    -0.000067    0.011277   -0.069972  
      1.884584 -5.806647  7.371634    -0.130517    0.124519   -0.265656  
      2.018662 -1.262768 12.173895     0.001808    0.026983    0.028580  
      2.133962 -0.926645  2.363731    -0.021339    0.106428   -0.226896  
      3.391901  1.196360  3.442565     0.135522   -0.263814   -0.122131  
      3.696679  0.915100  6.665664     0.055293   -0.107264    0.054474  
      4.523905  3.418492  6.999210    -0.112662   -0.018135    0.066928  
     -4.686787 -1.746852  8.198351    -0.001849   -0.023690   -0.011898  
     -1.931722 -0.218992  8.242230     0.051207   -0.021265    0.011760  
     -1.924725 -0.274092 11.388279    -0.008774    0.007081   -0.081319  
     -0.744548  5.083034  6.421264     0.022425   -0.062006   -0.072659  
     -0.638839  2.012520  6.518935     0.017391    0.013094    0.106982  
     -0.599325  2.044698  3.386725    -0.053217   -0.017038    0.109319  
      0.655481 -1.919733  8.242793     0.054306    0.015006    0.112728  
      0.706618 -1.909577 11.450120    -0.022484    0.004764    0.126484  
      0.885397 -4.968791  8.332744    -0.050435    0.005602   -0.093851  
      2.059819  0.321838  3.370297    -0.004261   -0.007698   -0.125514  
      4.926769  1.907993  6.495687    -0.024095   -0.015975    0.014728  
 
 100 f  =    6.056562 THz    38.054502 2PiTHz  202.025164 cm-1    25.047917 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505     0.052025    0.109473   -0.006243  
     -3.229173  2.434061  9.317782     0.005844   -0.086191    0.064649  
      1.304352 -2.442628  4.678613    -0.070587    0.018543    0.041429  
      0.371867 -2.353792  5.205579    -0.034521   -0.017465    0.027782  
      1.298274 -2.431126  3.602304    -0.052054   -0.009428    0.020932  
      2.157684 -2.849093  5.190202    -0.030593    0.016151    0.014685  
     -5.129782 -1.653363  9.764177    -0.008754   -0.182417    0.064022  
     -4.283291 -3.291702  7.867314    -0.146192   -0.070482   -0.074550  
     -3.419987 -0.781169  7.914442     0.008335   -0.172397    0.073428  
     -1.796066  0.154280  9.826000    -0.004514   -0.068765   -0.012273  
     -1.749158  1.385612  2.466776     0.060052   -0.065445   -0.054020  
     -1.709667  1.129522  7.372826     0.010911    0.018865    0.022659  
     -1.039995  1.901622  4.936797    -0.026961   -0.108849   -0.029019  
     -0.851118  3.569713  6.973285    -0.019570   -0.027555    0.061523  
     -0.835055 -1.356524  7.852852     0.101197    0.148824   -0.202208  
     -0.610196 -1.070060 11.907301     0.023747    0.057814   -0.117383  
     -3.580179  1.172877  9.176910     0.010822   -0.148016    0.060068  
      0.696246 -3.474968  7.743046     0.033587    0.032158   -0.104580  
      0.750165  5.649720  6.698012    -0.040792    0.083472    0.110669  
      0.783209  1.234735  3.101821     0.119979    0.140974   -0.075158  
      0.872864 -1.816218  9.847395     0.022979    0.043473   -0.133404  
      0.879211  1.556855  6.755919     0.082048    0.149205   -0.187318  
      1.468826 -4.918149  9.840393    -0.116578    0.096331    0.078482  
      1.815777 -1.113274  7.497320     0.103014   -0.003474   -0.130846  
      1.864166 -0.431208  4.903998    -0.065476    0.060925    0.011209  
      1.884584 -5.806647  7.371634     0.024229    0.037890    0.066014  
      2.018662 -1.262768 12.173895    -0.047978   -0.087199   -0.000911  
      2.133962 -0.926645  2.363731     0.025475    0.026529    0.067210  
      3.391901  1.196360  3.442565     0.032067    0.050382    0.157397  
      3.696679  0.915100  6.665664     0.110600   -0.135257    0.411573  
      4.523905  3.418492  6.999210    -0.160925    0.006875   -0.082957  
     -4.686787 -1.746852  8.198351    -0.100403   -0.131209    0.047897  
     -1.931722 -0.218992  8.242230    -0.033124   -0.021137   -0.031657  
     -1.924725 -0.274092 11.388279    -0.030392    0.066805    0.024976  
     -0.744548  5.083034  6.421264    -0.001742   -0.026496    0.113394  
     -0.638839  2.012520  6.518935     0.001004   -0.003058   -0.045372  
     -0.599325  2.044698  3.386725     0.022014   -0.084266   -0.028897  
      0.655481 -1.919733  8.242793     0.075881    0.079548   -0.207023  
      0.706618 -1.909577 11.450120    -0.037462   -0.011252   -0.178707  
      0.885397 -4.968791  8.332744     0.019335    0.106416    0.055113  
      2.059819  0.321838  3.370297     0.048221    0.077863    0.039676  
      4.926769  1.907993  6.495687    -0.032715   -0.025116    0.141974  
 
 101 f  =    5.545599 THz    34.844026 2PiTHz  184.981270 cm-1    22.934744 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505    -0.006750   -0.097272   -0.074103  
     -3.229173  2.434061  9.317782    -0.035204   -0.164470   -0.129950  
      1.304352 -2.442628  4.678613    -0.050561   -0.015521   -0.150656  
      0.371867 -2.353792  5.205579    -0.040173   -0.023353   -0.096115  
      1.298274 -2.431126  3.602304    -0.012696   -0.048414   -0.075867  
      2.157684 -2.849093  5.190202    -0.044974   -0.029204   -0.059422  
     -5.129782 -1.653363  9.764177    -0.054521    0.109233    0.134627  
     -4.283291 -3.291702  7.867314    -0.017975    0.170535    0.115907  
     -3.419987 -0.781169  7.914442    -0.013248   -0.006611    0.069867  
     -1.796066  0.154280  9.826000     0.162382   -0.062301    0.012291  
     -1.749158  1.385612  2.466776     0.051572    0.190119   -0.046552  
     -1.709667  1.129522  7.372826    -0.086720   -0.099006   -0.072930  
     -1.039995  1.901622  4.936797    -0.002726    0.101894   -0.010736  
     -0.851118  3.569713  6.973285     0.018318   -0.047649    0.091718  
     -0.835055 -1.356524  7.852852    -0.041047   -0.112666   -0.051305  
     -0.610196 -1.070060 11.907301     0.053253    0.030542    0.174072  
     -3.580179  1.172877  9.176910    -0.051128   -0.240833   -0.101234  
      0.696246 -3.474968  7.743046     0.185994   -0.008598   -0.082276  
      0.750165  5.649720  6.698012     0.123325   -0.128932   -0.001861  
      0.783209  1.234735  3.101821     0.090785    0.249203   -0.032602  
      0.872864 -1.816218  9.847395    -0.132596   -0.000200    0.010831  
      0.879211  1.556855  6.755919    -0.102630   -0.186461    0.030611  
      1.468826 -4.918149  9.840393    -0.097982    0.033048    0.002609  
      1.815777 -1.113274  7.497320    -0.004992   -0.051960   -0.032241  
      1.864166 -0.431208  4.903998    -0.039813    0.019387   -0.104511  
      1.884584 -5.806647  7.371634     0.095421   -0.052217    0.028496  
      2.018662 -1.262768 12.173895    -0.059431    0.038188    0.068167  
      2.133962 -0.926645  2.363731     0.069413    0.024235    0.038235  
      3.391901  1.196360  3.442565     0.053434    0.039964   -0.170829  
      3.696679  0.915100  6.665664    -0.003553   -0.040488    0.050901  
      4.523905  3.418492  6.999210    -0.130333    0.012181    0.008376  
     -4.686787 -1.746852  8.198351    -0.105097    0.174755    0.181942  
     -1.931722 -0.218992  8.242230     0.008145   -0.093179    0.014455  
     -1.924725 -0.274092 11.388279     0.108516   -0.062887    0.034078  
     -0.744548  5.083034  6.421264     0.085513   -0.044729    0.131209  
     -0.638839  2.012520  6.518935    -0.071632   -0.075228    0.016876  
     -0.599325  2.044698  3.386725     0.037926    0.219746    0.003616  
      0.655481 -1.919733  8.242793    -0.010452   -0.050330   -0.029162  
      0.706618 -1.909577 11.450120    -0.037191    0.008164    0.046735  
      0.885397 -4.968791  8.332744     0.092974   -0.003911   -0.073249  
      2.059819  0.321838  3.370297     0.010362    0.145200   -0.108881  
      4.926769  1.907993  6.495687    -0.073609    0.043103    0.016315  
 
 102 f  =    5.297140 THz    33.282915 2PiTHz  176.693584 cm-1    21.907203 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505    -0.168974    0.146689    0.028872  
     -3.229173  2.434061  9.317782     0.047940   -0.042298   -0.025902  
      1.304352 -2.442628  4.678613    -0.001603   -0.025897    0.018069  
      0.371867 -2.353792  5.205579    -0.002798   -0.026791    0.008904  
      1.298274 -2.431126  3.602304     0.002709   -0.015784    0.008995  
      2.157684 -2.849093  5.190202     0.001563   -0.004964    0.011879  
     -5.129782 -1.653363  9.764177    -0.017608   -0.048779   -0.055968  
     -4.283291 -3.291702  7.867314     0.282517   -0.044301    0.030701  
     -3.419987 -0.781169  7.914442     0.070045   -0.078203    0.009668  
     -1.796066  0.154280  9.826000     0.036939   -0.030660   -0.008035  
     -1.749158  1.385612  2.466776    -0.072460    0.173576    0.023825  
     -1.709667  1.129522  7.372826    -0.080913   -0.107811   -0.103286  
     -1.039995  1.901622  4.936797    -0.045958   -0.019670   -0.063284  
     -0.851118  3.569713  6.973285    -0.247676    0.013755   -0.055004  
     -0.835055 -1.356524  7.852852     0.065304   -0.063266    0.016746  
     -0.610196 -1.070060 11.907301     0.011727    0.073771    0.020408  
     -3.580179  1.172877  9.176910     0.053814   -0.056260   -0.037488  
      0.696246 -3.474968  7.743046     0.074814   -0.028991    0.068468  
      0.750165  5.649720  6.698012    -0.107405    0.106466    0.002149  
      0.783209  1.234735  3.101821     0.093757    0.017171    0.010107  
      0.872864 -1.816218  9.847395     0.065378    0.047640    0.025455  
      0.879211  1.556855  6.755919    -0.133496    0.105776    0.027824  
      1.468826 -4.918149  9.840393     0.071315    0.115642    0.072385  
      1.815777 -1.113274  7.497320     0.019053    0.077827    0.025903  
      1.864166 -0.431208  4.903998    -0.064921   -0.008080    0.026990  
      1.884584 -5.806647  7.371634     0.165248    0.031079    0.045453  
      2.018662 -1.262768 12.173895     0.091943   -0.187327   -0.043890  
      2.133962 -0.926645  2.363731    -0.123426   -0.000269   -0.043304  
      3.391901  1.196360  3.442565     0.215584   -0.262685    0.043352  
      3.696679  0.915100  6.665664    -0.127657    0.123422   -0.121126  
      4.523905  3.418492  6.999210    -0.276643    0.054258    0.003920  
     -4.686787 -1.746852  8.198351     0.132160   -0.127281   -0.025844  
     -1.931722 -0.218992  8.242230     0.076887   -0.095203   -0.010506  
     -1.924725 -0.274092 11.388279    -0.021920    0.031601    0.011771  
     -0.744548  5.083034  6.421264    -0.128294    0.030332   -0.044902  
     -0.638839  2.012520  6.518935    -0.207289    0.023970   -0.067200  
     -0.599325  2.044698  3.386725     0.092384   -0.013970   -0.035301  
      0.655481 -1.919733  8.242793     0.109501   -0.015363    0.043707  
      0.706618 -1.909577 11.450120    -0.038155    0.033157    0.014880  
      0.885397 -4.968791  8.332744     0.163224   -0.044980    0.081113  
      2.059819  0.321838  3.370297     0.076362   -0.053884    0.033515  
      4.926769  1.907993  6.495687    -0.134582    0.144920    0.024766  
 
 103 f  =    5.164166 THz    32.447412 2PiTHz  172.258034 cm-1    21.357265 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505    -0.004865    0.147083    0.107883  
     -3.229173  2.434061  9.317782    -0.087664   -0.022756   -0.055232  
      1.304352 -2.442628  4.678613    -0.275525    0.076510    0.008618  
      0.371867 -2.353792  5.205579    -0.141656    0.015196    0.008550  
      1.298274 -2.431126  3.602304    -0.145020    0.043309    0.003627  
      2.157684 -2.849093  5.190202    -0.137690    0.038249   -0.001161  
     -5.129782 -1.653363  9.764177    -0.034662   -0.113635    0.006810  
     -4.283291 -3.291702  7.867314     0.255086    0.014176    0.040127  
     -3.419987 -0.781169  7.914442     0.050210    0.025555    0.102134  
     -1.796066  0.154280  9.826000     0.036017   -0.032188    0.114184  
     -1.749158  1.385612  2.466776     0.159920    0.037102   -0.132060  
     -1.709667  1.129522  7.372826    -0.004882    0.093294    0.075455  
     -1.039995  1.901622  4.936797     0.011314    0.087118   -0.002558  
     -0.851118  3.569713  6.973285    -0.153680    0.002601    0.114868  
     -0.835055 -1.356524  7.852852     0.029864    0.181697   -0.072318  
     -0.610196 -1.070060 11.907301     0.036574   -0.133082    0.124954  
     -3.580179  1.172877  9.176910    -0.046623   -0.063782   -0.068741  
      0.696246 -3.474968  7.743046    -0.103215    0.024148   -0.021605  
      0.750165  5.649720  6.698012    -0.006602   -0.130610    0.028977  
      0.783209  1.234735  3.101821    -0.001237   -0.031414   -0.022190  
      0.872864 -1.816218  9.847395    -0.118009    0.065989   -0.034205  
      0.879211  1.556855  6.755919     0.017559    0.148834    0.017065  
      1.468826 -4.918149  9.840393    -0.062548   -0.086835   -0.117441  
      1.815777 -1.113274  7.497320     0.008548    0.050005    0.001693  
      1.864166 -0.431208  4.903998    -0.135305    0.054071    0.042723  
      1.884584 -5.806647  7.371634    -0.012414   -0.068231   -0.015399  
      2.018662 -1.262768 12.173895     0.167092   -0.066143   -0.115422  
      2.133962 -0.926645  2.363731    -0.082401   -0.073473    0.023203  
      3.391901  1.196360  3.442565    -0.021776   -0.095461   -0.171200  
      3.696679  0.915100  6.665664     0.045476    0.015118    0.034476  
      4.523905  3.418492  6.999210     0.216082   -0.030211   -0.059324  
     -4.686787 -1.746852  8.198351     0.122252   -0.035719    0.032898  
     -1.931722 -0.218992  8.242230     0.008921    0.146011    0.124008  
     -1.924725 -0.274092 11.388279     0.034770   -0.181664    0.121537  
     -0.744548  5.083034  6.421264    -0.073362   -0.059993    0.041681  
     -0.638839  2.012520  6.518935    -0.030049    0.081539    0.035076  
     -0.599325  2.044698  3.386725     0.088523    0.051579   -0.008158  
      0.655481 -1.919733  8.242793    -0.046911    0.071857   -0.061734  
      0.706618 -1.909577 11.450120     0.115168   -0.026189   -0.028800  
      0.885397 -4.968791  8.332744    -0.084897   -0.030148   -0.152046  
      2.059819  0.321838  3.370297    -0.066396   -0.074575    0.003789  
      4.926769  1.907993  6.495687     0.123974   -0.059027   -0.107256  
 
 104 f  =    5.002468 THz    31.431430 2PiTHz  166.864355 cm-1    20.688534 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505     0.032148   -0.192425   -0.194846  
     -3.229173  2.434061  9.317782     0.007032    0.187180   -0.028464  
      1.304352 -2.442628  4.678613    -0.045851    0.074206   -0.104876  
      0.371867 -2.353792  5.205579    -0.027308    0.084475   -0.065891  
      1.298274 -2.431126  3.602304    -0.002852    0.054400   -0.053425  
      2.157684 -2.849093  5.190202    -0.020015    0.074315   -0.029172  
     -5.129782 -1.653363  9.764177    -0.055800   -0.010481   -0.070502  
     -4.283291 -3.291702  7.867314     0.083385    0.014742   -0.003848  
     -3.419987 -0.781169  7.914442     0.005112    0.079804    0.073708  
     -1.796066  0.154280  9.826000    -0.117342   -0.038390    0.102648  
     -1.749158  1.385612  2.466776     0.011717   -0.014938    0.048354  
     -1.709667  1.129522  7.372826    -0.044571    0.091236    0.083191  
     -1.039995  1.901622  4.936797    -0.138881   -0.003487   -0.039180  
     -0.851118  3.569713  6.973285     0.013556   -0.022749   -0.093792  
     -0.835055 -1.356524  7.852852     0.113218    0.177610   -0.075167  
     -0.610196 -1.070060 11.907301    -0.053732   -0.097340    0.148403  
     -3.580179  1.172877  9.176910     0.058872    0.295674   -0.033065  
      0.696246 -3.474968  7.743046    -0.002884   -0.009654    0.149325  
      0.750165  5.649720  6.698012    -0.029636   -0.090573    0.026102  
      0.783209  1.234735  3.101821     0.045000    0.087241    0.016580  
      0.872864 -1.816218  9.847395    -0.147260    0.148227    0.024563  
      0.879211  1.556855  6.755919    -0.082946   -0.236200   -0.197331  
      1.468826 -4.918149  9.840393     0.098702   -0.012735    0.103500  
      1.815777 -1.113274  7.497320     0.149920   -0.137662   -0.045703  
      1.864166 -0.431208  4.903998     0.029235    0.006315   -0.106812  
      1.884584 -5.806647  7.371634    -0.009880   -0.115631    0.171036  
      2.018662 -1.262768 12.173895     0.031855   -0.074341   -0.092639  
      2.133962 -0.926645  2.363731     0.012597    0.118723   -0.150587  
      3.391901  1.196360  3.442565     0.025493    0.041979    0.150405  
      3.696679  0.915100  6.665664     0.017817   -0.098558    0.008530  
      4.523905  3.418492  6.999210    -0.063244   -0.049903   -0.012668  
     -4.686787 -1.746852  8.198351     0.037641    0.014012   -0.065764  
     -1.931722 -0.218992  8.242230     0.044088    0.074917    0.076752  
     -1.924725 -0.274092 11.388279    -0.046199   -0.102967    0.146047  
     -0.744548  5.083034  6.421264    -0.040532   -0.023556   -0.108045  
     -0.638839  2.012520  6.518935    -0.062859   -0.067951   -0.079242  
     -0.599325  2.044698  3.386725     0.017268    0.038260    0.009501  
      0.655481 -1.919733  8.242793     0.066379    0.049638    0.006636  
      0.706618 -1.909577 11.450120    -0.072992   -0.050239    0.031129  
      0.885397 -4.968791  8.332744     0.063858   -0.013501    0.175252  
      2.059819  0.321838  3.370297     0.047707    0.073154   -0.089598  
      4.926769  1.907993  6.495687    -0.006579   -0.080783    0.084388  
 
 105 f  =    4.819916 THz    30.284426 2PiTHz  160.775095 cm-1    19.933562 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505    -0.000558    0.080717    0.095170  
     -3.229173  2.434061  9.317782    -0.025664   -0.079049    0.080797  
      1.304352 -2.442628  4.678613     0.121238   -0.033545    0.036100  
      0.371867 -2.353792  5.205579     0.067282   -0.014267    0.025829  
      1.298274 -2.431126  3.602304     0.046425   -0.061044    0.017843  
      2.157684 -2.849093  5.190202     0.055177   -0.042689    0.009272  
     -5.129782 -1.653363  9.764177     0.017444    0.065345   -0.054645  
     -4.283291 -3.291702  7.867314     0.125156    0.068752   -0.053325  
     -3.419987 -0.781169  7.914442    -0.002828    0.056895   -0.128765  
     -1.796066  0.154280  9.826000    -0.038218    0.083710   -0.004024  
     -1.749158  1.385612  2.466776     0.117573    0.045638   -0.076490  
     -1.709667  1.129522  7.372826    -0.149255    0.080511   -0.056377  
     -1.039995  1.901622  4.936797     0.115786    0.019084   -0.086440  
     -0.851118  3.569713  6.973285    -0.179923    0.001288   -0.089894  
     -0.835055 -1.356524  7.852852     0.095077    0.150106    0.175718  
     -0.610196 -1.070060 11.907301    -0.126941   -0.144063   -0.093984  
     -3.580179  1.172877  9.176910    -0.101103   -0.160280    0.101915  
      0.696246 -3.474968  7.743046     0.148718    0.082220    0.077297  
      0.750165  5.649720  6.698012    -0.022984   -0.118066   -0.079676  
      0.783209  1.234735  3.101821     0.043661    0.005087   -0.105983  
      0.872864 -1.816218  9.847395     0.212930   -0.037780    0.092475  
      0.879211  1.556855  6.755919    -0.091310   -0.020433    0.093958  
      1.468826 -4.918149  9.840393    -0.033942   -0.165971   -0.001932  
      1.815777 -1.113274  7.497320     0.069823    0.074555    0.085986  
      1.864166 -0.431208  4.903998     0.079179    0.013389   -0.003579  
      1.884584 -5.806647  7.371634    -0.102990   -0.073865   -0.021538  
      2.018662 -1.262768 12.173895    -0.150622   -0.067461    0.154484  
      2.133962 -0.926645  2.363731     0.023179    0.031361   -0.011482  
      3.391901  1.196360  3.442565    -0.075257    0.182924   -0.045083  
      3.696679  0.915100  6.665664     0.072232   -0.150408    0.162448  
      4.523905  3.418492  6.999210    -0.107512   -0.123781   -0.034025  
     -4.686787 -1.746852  8.198351     0.025343    0.059778   -0.053977  
     -1.931722 -0.218992  8.242230    -0.049326    0.128242   -0.000863  
     -1.924725 -0.274092 11.388279    -0.108163   -0.067990   -0.061581  
     -0.744548  5.083034  6.421264    -0.080705   -0.003694   -0.079308  
     -0.638839  2.012520  6.518935    -0.095004    0.014964   -0.059662  
     -0.599325  2.044698  3.386725     0.137155    0.084353   -0.115288  
      0.655481 -1.919733  8.242793     0.127955    0.103249    0.148680  
      0.706618 -1.909577 11.450120    -0.084917   -0.145098    0.073417  
      0.885397 -4.968791  8.332744    -0.007209    0.038856   -0.014854  
      2.059819  0.321838  3.370297     0.043323    0.039481   -0.032451  
      4.926769  1.907993  6.495687     0.021304   -0.142587    0.011022  
 
 106 f  =    4.612351 THz    28.980254 2PiTHz  153.851459 cm-1    19.075141 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505     0.188157   -0.056022   -0.087066  
     -3.229173  2.434061  9.317782    -0.003917   -0.093340    0.006961  
      1.304352 -2.442628  4.678613     0.099666   -0.097264    0.000682  
      0.371867 -2.353792  5.205579     0.052483   -0.037795    0.001079  
      1.298274 -2.431126  3.602304     0.044863   -0.064893    0.000880  
      2.157684 -2.849093  5.190202     0.043702   -0.065483   -0.000192  
     -5.129782 -1.653363  9.764177    -0.177678   -0.100732   -0.045214  
     -4.283291 -3.291702  7.867314     0.052538    0.063316    0.001698  
     -3.419987 -0.781169  7.914442     0.017720    0.000989    0.033195  
     -1.796066  0.154280  9.826000    -0.073373   -0.087392    0.064068  
     -1.749158  1.385612  2.466776     0.000638    0.182326    0.019400  
     -1.709667  1.129522  7.372826     0.184156   -0.056933    0.104314  
     -1.039995  1.901622  4.936797     0.167756   -0.013946    0.055130  
     -0.851118  3.569713  6.973285    -0.023127   -0.062230    0.041552  
     -0.835055 -1.356524  7.852852     0.068684   -0.021789    0.028419  
     -0.610196 -1.070060 11.907301    -0.121290   -0.042917    0.009910  
     -3.580179  1.172877  9.176910    -0.038790   -0.109130    0.017621  
      0.696246 -3.474968  7.743046     0.011915    0.023183   -0.077016  
      0.750165  5.649720  6.698012    -0.199759   -0.018323   -0.021703  
      0.783209  1.234735  3.101821    -0.021002   -0.024826   -0.023708  
      0.872864 -1.816218  9.847395     0.057400    0.093716   -0.011419  
      0.879211  1.556855  6.755919     0.182028    0.008150    0.020564  
      1.468826 -4.918149  9.840393    -0.054805    0.250816   -0.022224  
      1.815777 -1.113274  7.497320     0.118966   -0.028888   -0.039595  
      1.864166 -0.431208  4.903998     0.086716   -0.103903   -0.048142  
      1.884584 -5.806647  7.371634    -0.125249   -0.103924    0.093934  
      2.018662 -1.262768 12.173895    -0.017243    0.121748   -0.024127  
      2.133962 -0.926645  2.363731    -0.188611   -0.057230   -0.078598  
      3.391901  1.196360  3.442565    -0.079367    0.010708   -0.016880  
      3.696679  0.915100  6.665664     0.103968    0.048164   -0.088178  
      4.523905  3.418492  6.999210    -0.031436    0.126968    0.039307  
     -4.686787 -1.746852  8.198351    -0.046571    0.063188   -0.029567  
     -1.931722 -0.218992  8.242230     0.060890   -0.084994    0.075434  
     -1.924725 -0.274092 11.388279    -0.210586   -0.098273    0.072267  
     -0.744548  5.083034  6.421264    -0.230662   -0.109670   -0.059122  
     -0.638839  2.012520  6.518935     0.204536   -0.069447    0.088039  
     -0.599325  2.044698  3.386725     0.067294    0.093827    0.038797  
      0.655481 -1.919733  8.242793     0.125355    0.020730   -0.027965  
      0.706618 -1.909577 11.450120    -0.043043    0.149431   -0.015838  
      0.885397 -4.968791  8.332744    -0.118966    0.052110   -0.002269  
      2.059819  0.321838  3.370297    -0.053946   -0.077529   -0.077635  
      4.926769  1.907993  6.495687     0.027486    0.221315   -0.006765  
 
 107 f  =    4.417089 THz    27.753390 2PiTHz  147.338235 cm-1    18.267605 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505    -0.022098   -0.067145    0.041700  
     -3.229173  2.434061  9.317782     0.066128    0.002125   -0.105152  
      1.304352 -2.442628  4.678613    -0.117787    0.032975    0.030583  
      0.371867 -2.353792  5.205579    -0.075368   -0.018220   -0.002679  
      1.298274 -2.431126  3.602304    -0.033914    0.043144    0.016523  
      2.157684 -2.849093  5.190202    -0.061201    0.041647    0.037452  
     -5.129782 -1.653363  9.764177    -0.039678    0.109043    0.007902  
     -4.283291 -3.291702  7.867314    -0.085528    0.004598    0.003261  
     -3.419987 -0.781169  7.914442     0.157169   -0.123369    0.033177  
     -1.796066  0.154280  9.826000     0.162771   -0.020884   -0.046179  
     -1.749158  1.385612  2.466776    -0.090869   -0.021001    0.015636  
     -1.709667  1.129522  7.372826     0.152585   -0.026123   -0.043094  
     -1.039995  1.901622  4.936797    -0.047239    0.072846    0.006824  
     -0.851118  3.569713  6.973285     0.107549    0.061140   -0.015010  
     -0.835055 -1.356524  7.852852     0.241219    0.054846   -0.094778  
     -0.610196 -1.070060 11.907301    -0.076818   -0.062904    0.083454  
     -3.580179  1.172877  9.176910     0.111698    0.026567   -0.148606  
      0.696246 -3.474968  7.743046     0.085997    0.008578    0.024021  
      0.750165  5.649720  6.698012    -0.089794    0.192567   -0.064860  
      0.783209  1.234735  3.101821    -0.123627   -0.009569   -0.043246  
      0.872864 -1.816218  9.847395    -0.026950   -0.070069    0.110098  
      0.879211  1.556855  6.755919     0.107914    0.083938   -0.095988  
      1.468826 -4.918149  9.840393    -0.081757   -0.081493   -0.028534  
      1.815777 -1.113274  7.497320     0.252953   -0.011426    0.198896  
      1.864166 -0.431208  4.903998    -0.191018    0.044123    0.037217  
      1.884584 -5.806647  7.371634    -0.030158    0.047996   -0.073050  
      2.018662 -1.262768 12.173895    -0.040002   -0.033927    0.074581  
      2.133962 -0.926645  2.363731    -0.095250   -0.031473    0.072725  
      3.391901  1.196360  3.442565    -0.110566    0.027639   -0.071575  
      3.696679  0.915100  6.665664     0.009876   -0.159035   -0.087630  
      4.523905  3.418492  6.999210    -0.120767   -0.087887    0.027554  
     -4.686787 -1.746852  8.198351     0.037590    0.032154    0.038962  
     -1.931722 -0.218992  8.242230     0.226537   -0.051353   -0.069761  
     -1.924725 -0.274092 11.388279     0.023902    0.044351   -0.053768  
     -0.744548  5.083034  6.421264    -0.064887    0.111559    0.010263  
     -0.638839  2.012520  6.518935     0.118679    0.085439   -0.040962  
     -0.599325  2.044698  3.386725    -0.137189    0.019190   -0.010862  
      0.655481 -1.919733  8.242793     0.229112   -0.020791    0.117112  
      0.706618 -1.909577 11.450120    -0.077606   -0.087306    0.148418  
      0.885397 -4.968791  8.332744    -0.086775   -0.042533   -0.051619  
      2.059819  0.321838  3.370297    -0.166443    0.024872    0.031890  
      4.926769  1.907993  6.495687    -0.097201   -0.090497   -0.039978  
 
 108 f  =    4.317694 THz    27.128869 2PiTHz  144.022753 cm-1    17.856538 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505    -0.038451    0.077214   -0.084877  
     -3.229173  2.434061  9.317782    -0.131894   -0.092666   -0.033181  
      1.304352 -2.442628  4.678613     0.018545   -0.013410   -0.100096  
      0.371867 -2.353792  5.205579     0.014633    0.032453   -0.047356  
      1.298274 -2.431126  3.602304     0.006370   -0.030450   -0.051667  
      2.157684 -2.849093  5.190202    -0.001057   -0.025628   -0.044861  
     -5.129782 -1.653363  9.764177     0.007819   -0.109264   -0.077156  
     -4.283291 -3.291702  7.867314    -0.080024   -0.135680   -0.047593  
     -3.419987 -0.781169  7.914442     0.029644   -0.092744    0.020832  
     -1.796066  0.154280  9.826000     0.069609    0.022136    0.057816  
     -1.749158  1.385612  2.466776    -0.116447   -0.130490    0.138137  
     -1.709667  1.129522  7.372826     0.031899    0.057400    0.135361  
     -1.039995  1.901622  4.936797     0.129199   -0.161754    0.073852  
     -0.851118  3.569713  6.973285     0.024319    0.049278   -0.029946  
     -0.835055 -1.356524  7.852852    -0.066243   -0.025445   -0.024298  
     -0.610196 -1.070060 11.907301    -0.048524   -0.058312    0.185563  
     -3.580179  1.172877  9.176910    -0.143380   -0.105625   -0.018285  
      0.696246 -3.474968  7.743046     0.209620    0.098851    0.057626  
      0.750165  5.649720  6.698012    -0.043791    0.146986   -0.025038  
      0.783209  1.234735  3.101821    -0.038830   -0.083955   -0.123521  
      0.872864 -1.816218  9.847395    -0.218579    0.091149    0.057738  
      0.879211  1.556855  6.755919     0.053390    0.112906    0.133433  
      1.468826 -4.918149  9.840393    -0.029106   -0.038606    0.047345  
      1.815777 -1.113274  7.497320    -0.104919    0.150824    0.031483  
      1.864166 -0.431208  4.903998     0.138343    0.060618   -0.112648  
      1.884584 -5.806647  7.371634     0.148063    0.062528    0.069663  
      2.018662 -1.262768 12.173895     0.036737   -0.057740   -0.072838  
      2.133962 -0.926645  2.363731    -0.013481    0.041277   -0.132120  
      3.391901  1.196360  3.442565     0.013710    0.160991   -0.271013  
      3.696679  0.915100  6.665664    -0.019955   -0.032568   -0.023213  
      4.523905  3.418492  6.999210     0.005814   -0.034860    0.043157  
     -4.686787 -1.746852  8.198351     0.019678   -0.147562   -0.090260  
     -1.931722 -0.218992  8.242230    -0.015004    0.001365    0.078132  
     -1.924725 -0.274092 11.388279     0.060178    0.060830    0.098965  
     -0.744548  5.083034  6.421264     0.016178    0.045318   -0.100321  
     -0.638839  2.012520  6.518935     0.049376    0.029385    0.116887  
     -0.599325  2.044698  3.386725    -0.037132   -0.176323    0.040941  
      0.655481 -1.919733  8.242793    -0.059629    0.120565    0.051483  
      0.706618 -1.909577 11.450120    -0.078471   -0.031038    0.086471  
      0.885397 -4.968791  8.332744     0.106002    0.092618   -0.002485  
      2.059819  0.321838  3.370297     0.089495    0.075127   -0.199709  
      4.926769  1.907993  6.495687    -0.026447   -0.059708    0.066045  
 
 109 f  =    4.085473 THz    25.669785 2PiTHz  136.276715 cm-1    16.896152 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505     0.011921    0.012888    0.100335  
     -3.229173  2.434061  9.317782     0.047417    0.091830   -0.048724  
      1.304352 -2.442628  4.678613     0.098804    0.057510   -0.012750  
      0.371867 -2.353792  5.205579     0.053963    0.027477   -0.000963  
      1.298274 -2.431126  3.602304     0.040883    0.041452   -0.005464  
      2.157684 -2.849093  5.190202     0.050000    0.014484   -0.019279  
     -5.129782 -1.653363  9.764177    -0.005320    0.006635   -0.001709  
     -4.283291 -3.291702  7.867314     0.058031   -0.026768    0.085898  
     -3.419987 -0.781169  7.914442    -0.016634   -0.027258   -0.061258  
     -1.796066  0.154280  9.826000    -0.128151   -0.071503   -0.044326  
     -1.749158  1.385612  2.466776    -0.047235    0.063144    0.110053  
     -1.709667  1.129522  7.372826    -0.133828    0.099312    0.080285  
     -1.039995  1.901622  4.936797     0.024464    0.124824    0.168174  
     -0.851118  3.569713  6.973285    -0.012516    0.083203    0.151107  
     -0.835055 -1.356524  7.852852     0.090676    0.105817   -0.145465  
     -0.610196 -1.070060 11.907301     0.020354   -0.038074   -0.155567  
     -3.580179  1.172877  9.176910     0.018893    0.084860   -0.078020  
      0.696246 -3.474968  7.743046     0.063796   -0.033091   -0.227220  
      0.750165  5.649720  6.698012    -0.031023    0.000979    0.059208  
      0.783209  1.234735  3.101821    -0.080054   -0.048052    0.198114  
      0.872864 -1.816218  9.847395    -0.035728   -0.239240   -0.118466  
      0.879211  1.556855  6.755919    -0.087073   -0.090641    0.326798  
      1.468826 -4.918149  9.840393    -0.001297    0.057371   -0.034633  
      1.815777 -1.113274  7.497320     0.139770   -0.067055   -0.005702  
      1.864166 -0.431208  4.903998     0.115484    0.049746    0.038325  
      1.884584 -5.806647  7.371634     0.064127   -0.069356    0.022935  
      2.018662 -1.262768 12.173895     0.012073   -0.153562   -0.109936  
      2.133962 -0.926645  2.363731    -0.040865    0.110434   -0.035713  
      3.391901  1.196360  3.442565    -0.007452    0.113251   -0.091325  
      3.696679  0.915100  6.665664     0.028485   -0.053155   -0.074187  
      4.523905  3.418492  6.999210    -0.118451   -0.059751   -0.016493  
     -4.686787 -1.746852  8.198351    -0.009977   -0.040443   -0.019309  
     -1.931722 -0.218992  8.242230    -0.026654   -0.014276   -0.080145  
     -1.924725 -0.274092 11.388279    -0.025768   -0.054912   -0.052086  
     -0.744548  5.083034  6.421264    -0.053420    0.065301    0.029062  
     -0.638839  2.012520  6.518935    -0.040082    0.083833    0.251304  
     -0.599325  2.044698  3.386725    -0.052594    0.021184    0.195655  
      0.655481 -1.919733  8.242793     0.062396   -0.072710   -0.185661  
      0.706618 -1.909577 11.450120    -0.022606   -0.141386   -0.148991  
      0.885397 -4.968791  8.332744     0.062733    0.019937   -0.090918  
      2.059819  0.321838  3.370297     0.030514    0.079985    0.049488  
      4.926769  1.907993  6.495687     0.003410   -0.025267   -0.028974  
 
 110 f  =    3.989338 THz    25.065750 2PiTHz  133.069995 cm-1    16.498569 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505    -0.010603   -0.000504   -0.222660  
     -3.229173  2.434061  9.317782     0.011413   -0.009533    0.195956  
      1.304352 -2.442628  4.678613    -0.074904    0.021077    0.009740  
      0.371867 -2.353792  5.205579    -0.035557    0.001506    0.009314  
      1.298274 -2.431126  3.602304    -0.052036   -0.022641    0.004005  
      2.157684 -2.849093  5.190202    -0.026116    0.039549    0.005380  
     -5.129782 -1.653363  9.764177     0.040155   -0.103530    0.081115  
     -4.283291 -3.291702  7.867314    -0.059355   -0.014232   -0.023685  
     -3.419987 -0.781169  7.914442    -0.035094    0.025565    0.122230  
     -1.796066  0.154280  9.826000     0.027895    0.062804    0.087914  
     -1.749158  1.385612  2.466776    -0.028347   -0.045310   -0.048743  
     -1.709667  1.129522  7.372826    -0.019525    0.028276    0.066743  
     -1.039995  1.901622  4.936797    -0.060291   -0.006828   -0.007592  
     -0.851118  3.569713  6.973285     0.040581   -0.016405    0.081018  
     -0.835055 -1.356524  7.852852    -0.008854    0.050837    0.175090  
     -0.610196 -1.070060 11.907301    -0.002138   -0.098550   -0.060233  
     -3.580179  1.172877  9.176910     0.007957   -0.049647    0.251384  
      0.696246 -3.474968  7.743046    -0.031299    0.051512   -0.144386  
      0.750165  5.649720  6.698012    -0.006509    0.054926    0.107206  
      0.783209  1.234735  3.101821     0.014436    0.085837   -0.046182  
      0.872864 -1.816218  9.847395     0.185759   -0.129095    0.005890  
      0.879211  1.556855  6.755919    -0.006391   -0.002532   -0.091441  
      1.468826 -4.918149  9.840393     0.154962    0.221421   -0.107935  
      1.815777 -1.113274  7.497320    -0.026958    0.086745   -0.019744  
      1.864166 -0.431208  4.903998    -0.126607    0.008886   -0.087143  
      1.884584 -5.806647  7.371634     0.083252    0.022186    0.042335  
      2.018662 -1.262768 12.173895    -0.072374   -0.075801    0.124746  
      2.133962 -0.926645  2.363731    -0.009221    0.026525   -0.010001  
      3.391901  1.196360  3.442565     0.047383    0.006983    0.023871  
      3.696679  0.915100  6.665664     0.054253   -0.121036   -0.487179  
      4.523905  3.418492  6.999210    -0.085976   -0.109608   -0.021363  
     -4.686787 -1.746852  8.198351    -0.023705   -0.036768    0.096884  
     -1.931722 -0.218992  8.242230    -0.042988    0.070526    0.147971  
     -1.924725 -0.274092 11.388279     0.029618    0.003569    0.085957  
     -0.744548  5.083034  6.421264     0.030965   -0.018276    0.113729  
     -0.638839  2.012520  6.518935    -0.033199   -0.008727    0.000067  
     -0.599325  2.044698  3.386725    -0.064743   -0.018520   -0.027042  
      0.655481 -1.919733  8.242793     0.034800    0.038363    0.008690  
      0.706618 -1.909577 11.450120     0.013660   -0.142977   -0.000164  
      0.885397 -4.968791  8.332744     0.040757    0.104914   -0.079460  
      2.059819  0.321838  3.370297    -0.002897    0.073701   -0.067375  
      4.926769  1.907993  6.495687     0.048247   -0.048654   -0.212167  
 
 111 f  =    3.715620 THz    23.345926 2PiTHz  123.939726 cm-1    15.366561 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505    -0.014803   -0.022145    0.098805  
     -3.229173  2.434061  9.317782     0.040236    0.024266    0.072573  
      1.304352 -2.442628  4.678613    -0.009943    0.023025    0.040649  
      0.371867 -2.353792  5.205579    -0.000937    0.002446    0.029738  
      1.298274 -2.431126  3.602304    -0.013999    0.012298    0.019590  
      2.157684 -2.849093  5.190202     0.004604    0.026339    0.015362  
     -5.129782 -1.653363  9.764177     0.234144   -0.088355   -0.036760  
     -4.283291 -3.291702  7.867314    -0.058755    0.000275   -0.281330  
     -3.419987 -0.781169  7.914442     0.006388    0.015364   -0.131904  
     -1.796066  0.154280  9.826000    -0.086029   -0.160784    0.007390  
     -1.749158  1.385612  2.466776     0.033157   -0.086788   -0.089766  
     -1.709667  1.129522  7.372826    -0.073495   -0.012260   -0.094468  
     -1.039995  1.901622  4.936797     0.137631    0.100863   -0.107431  
     -0.851118  3.569713  6.973285    -0.015923   -0.038795    0.002166  
     -0.835055 -1.356524  7.852852     0.057383    0.068557   -0.096693  
     -0.610196 -1.070060 11.907301    -0.009650    0.019389    0.107983  
     -3.580179  1.172877  9.176910     0.066701    0.048645    0.077001  
      0.696246 -3.474968  7.743046    -0.029841    0.016805   -0.145907  
      0.750165  5.649720  6.698012     0.007970   -0.028186    0.203945  
      0.783209  1.234735  3.101821     0.058072    0.025156   -0.133388  
      0.872864 -1.816218  9.847395    -0.242852   -0.255671    0.072699  
      0.879211  1.556855  6.755919    -0.070970   -0.091319    0.074273  
      1.468826 -4.918149  9.840393    -0.135087    0.263363    0.017642  
      1.815777 -1.113274  7.497320     0.088929    0.021549    0.198899  
      1.864166 -0.431208  4.903998    -0.025987    0.031542    0.011410  
      1.884584 -5.806647  7.371634     0.014536    0.013931    0.041107  
      2.018662 -1.262768 12.173895    -0.016073    0.095517   -0.006387  
      2.133962 -0.926645  2.363731    -0.000072   -0.031104   -0.026923  
      3.391901  1.196360  3.442565     0.019745   -0.030390   -0.007968  
      3.696679  0.915100  6.665664    -0.051000    0.098254   -0.005964  
      4.523905  3.418492  6.999210     0.104158    0.017574    0.330461  
     -4.686787 -1.746852  8.198351     0.041576   -0.008861   -0.137618  
     -1.931722 -0.218992  8.242230    -0.003942   -0.008744   -0.070425  
     -1.924725 -0.274092 11.388279    -0.026317   -0.027696    0.086544  
     -0.744548  5.083034  6.421264     0.059134   -0.054428    0.027073  
     -0.638839  2.012520  6.518935    -0.031608   -0.028579   -0.070694  
     -0.599325  2.044698  3.386725     0.055027    0.012994   -0.198005  
      0.655481 -1.919733  8.242793    -0.013642   -0.033200    0.032821  
      0.706618 -1.909577 11.450120    -0.049237   -0.028336    0.153233  
      0.885397 -4.968791  8.332744    -0.034314    0.074921   -0.028138  
      2.059819  0.321838  3.370297     0.015669   -0.019930   -0.041902  
      4.926769  1.907993  6.495687    -0.024127    0.089445    0.070110  
 
 112 f  =    3.476668 THz    21.844552 2PiTHz  115.969177 cm-1    14.378339 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505     0.148424    0.023286    0.086042  
     -3.229173  2.434061  9.317782    -0.097843    0.033431   -0.172932  
      1.304352 -2.442628  4.678613    -0.008991   -0.018658    0.021865  
      0.371867 -2.353792  5.205579    -0.009184    0.015704    0.000324  
      1.298274 -2.431126  3.602304     0.016801    0.042653    0.013218  
      2.157684 -2.849093  5.190202    -0.024609   -0.047209    0.017213  
     -5.129782 -1.653363  9.764177    -0.120101   -0.090019    0.065772  
     -4.283291 -3.291702  7.867314     0.010926   -0.042961    0.063829  
     -3.419987 -0.781169  7.914442    -0.077542   -0.086179    0.055720  
     -1.796066  0.154280  9.826000    -0.080603    0.009710   -0.065710  
     -1.749158  1.385612  2.466776     0.126018   -0.006975   -0.119233  
     -1.709667  1.129522  7.372826    -0.097045   -0.052573   -0.107477  
     -1.039995  1.901622  4.936797    -0.030223   -0.089814   -0.023739  
     -0.851118  3.569713  6.973285     0.059466   -0.079889    0.008800  
     -0.835055 -1.356524  7.852852    -0.004642    0.059577   -0.102297  
     -0.610196 -1.070060 11.907301    -0.104160    0.030106    0.075902  
     -3.580179  1.172877  9.176910    -0.094688    0.068012   -0.227888  
      0.696246 -3.474968  7.743046    -0.015151    0.118398    0.028649  
      0.750165  5.649720  6.698012    -0.029626    0.021120   -0.038025  
      0.783209  1.234735  3.101821     0.091074   -0.049557    0.125404  
      0.872864 -1.816218  9.847395    -0.195817    0.122376    0.064295  
      0.879211  1.556855  6.755919    -0.014368   -0.098347   -0.009419  
      1.468826 -4.918149  9.840393     0.175201    0.103236   -0.087850  
      1.815777 -1.113274  7.497320     0.083411    0.102122    0.197589  
      1.864166 -0.431208  4.903998     0.145161   -0.044400    0.103031  
      1.884584 -5.806647  7.371634    -0.050100    0.134023   -0.178368  
      2.018662 -1.262768 12.173895    -0.094434   -0.055523    0.091820  
      2.133962 -0.926645  2.363731     0.070532   -0.049205    0.132175  
      3.391901  1.196360  3.442565     0.078807    0.034126    0.068393  
      3.696679  0.915100  6.665664     0.128186   -0.003869   -0.163634  
      4.523905  3.418492  6.999210    -0.017622   -0.029822   -0.046561  
     -4.686787 -1.746852  8.198351    -0.111315   -0.096265    0.093420  
     -1.931722 -0.218992  8.242230    -0.103058   -0.033427   -0.083440  
     -1.924725 -0.274092 11.388279    -0.075540    0.064374   -0.071693  
     -0.744548  5.083034  6.421264    -0.011650   -0.085005    0.058728  
     -0.638839  2.012520  6.518935    -0.011631   -0.115107   -0.038033  
     -0.599325  2.044698  3.386725     0.081973   -0.086115    0.008647  
      0.655481 -1.919733  8.242793    -0.030044    0.150499    0.063240  
      0.706618 -1.909577 11.450120    -0.149322    0.018718    0.083468  
      0.885397 -4.968791  8.332744     0.067829    0.137057   -0.063621  
      2.059819  0.321838  3.370297     0.153773   -0.035950    0.158876  
      4.926769  1.907993  6.495687     0.162262    0.027121   -0.138021  
 
 113 f  =    3.286138 THz    20.647413 2PiTHz  109.613761 cm-1    13.590368 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505    -0.007392    0.045456    0.005417  
     -3.229173  2.434061  9.317782    -0.111760   -0.158910   -0.069637  
      1.304352 -2.442628  4.678613    -0.116054   -0.118896   -0.071272  
      0.371867 -2.353792  5.205579    -0.058523   -0.054124   -0.034783  
      1.298274 -2.431126  3.602304    -0.049288   -0.069108   -0.036723  
      2.157684 -2.849093  5.190202    -0.063640   -0.068604   -0.031795  
     -5.129782 -1.653363  9.764177     0.034740    0.003271   -0.077993  
     -4.283291 -3.291702  7.867314    -0.043269    0.025981   -0.140048  
     -3.419987 -0.781169  7.914442     0.021947    0.009646   -0.137452  
     -1.796066  0.154280  9.826000     0.037869   -0.017456   -0.036196  
     -1.749158  1.385612  2.466776    -0.010121   -0.059468    0.127378  
     -1.709667  1.129522  7.372826     0.101080    0.037427    0.042288  
     -1.039995  1.901622  4.936797     0.032898    0.192827    0.042406  
     -0.851118  3.569713  6.973285    -0.112738    0.090033    0.063983  
     -0.835055 -1.356524  7.852852    -0.038502   -0.056590   -0.073143  
     -0.610196 -1.070060 11.907301    -0.002266   -0.013541    0.026739  
     -3.580179  1.172877  9.176910    -0.144245   -0.214805   -0.052825  
      0.696246 -3.474968  7.743046     0.052202   -0.043090    0.016624  
      0.750165  5.649720  6.698012     0.057109   -0.119471   -0.121475  
      0.783209  1.234735  3.101821     0.054716    0.103996    0.096369  
      0.872864 -1.816218  9.847395    -0.136272   -0.082965   -0.003269  
      0.879211  1.556855  6.755919     0.086391    0.157293   -0.038591  
      1.468826 -4.918149  9.840393     0.225866    0.048559    0.056324  
      1.815777 -1.113274  7.497320    -0.063872    0.072969    0.055376  
      1.864166 -0.431208  4.903998    -0.130583   -0.104250    0.026296  
      1.884584 -5.806647  7.371634    -0.126680   -0.092255    0.007938  
      2.018662 -1.262768 12.173895    -0.013035    0.020022   -0.076905  
      2.133962 -0.926645  2.363731     0.103896    0.187376   -0.061059  
      3.391901  1.196360  3.442565     0.012071    0.030830    0.430892  
      3.696679  0.915100  6.665664     0.043091   -0.053539   -0.157613  
      4.523905  3.418492  6.999210     0.022473   -0.047549    0.044156  
     -4.686787 -1.746852  8.198351     0.008956    0.039465   -0.126669  
     -1.931722 -0.218992  8.242230     0.018507   -0.013403   -0.062479  
     -1.924725 -0.274092 11.388279     0.002165   -0.059158   -0.049958  
     -0.744548  5.083034  6.421264    -0.011140    0.067377   -0.076099  
     -0.638839  2.012520  6.518935     0.064259    0.153783    0.054989  
     -0.599325  2.044698  3.386725     0.019903    0.080722    0.036204  
      0.655481 -1.919733  8.242793    -0.054424   -0.039442   -0.019858  
      0.706618 -1.909577 11.450120    -0.039117   -0.061249    0.006736  
      0.885397 -4.968791  8.332744     0.052602   -0.022621    0.153468  
      2.059819  0.321838  3.370297     0.013477    0.048116    0.137994  
      4.926769  1.907993  6.495687     0.088265   -0.050610    0.020608  
 
 114 f  =    2.770116 THz    17.405151 2PiTHz   92.401118 cm-1    11.456273 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505    -0.054497    0.064976   -0.005627  
     -3.229173  2.434061  9.317782     0.095220   -0.045238    0.040264  
      1.304352 -2.442628  4.678613     0.022522    0.015358    0.014373  
      0.371867 -2.353792  5.205579     0.003743   -0.014013   -0.002682  
      1.298274 -2.431126  3.602304     0.015361   -0.023517    0.007301  
      2.157684 -2.849093  5.190202     0.010433    0.020434    0.016643  
     -5.129782 -1.653363  9.764177     0.020687    0.053536    0.024186  
     -4.283291 -3.291702  7.867314    -0.292826   -0.018887   -0.055498  
     -3.419987 -0.781169  7.914442     0.057160   -0.154637   -0.034304  
     -1.796066  0.154280  9.826000    -0.012266   -0.182182   -0.007199  
     -1.749158  1.385612  2.466776    -0.059086   -0.166278    0.060639  
     -1.709667  1.129522  7.372826    -0.133471   -0.001092    0.025854  
     -1.039995  1.901622  4.936797     0.028422   -0.073747    0.025291  
     -0.851118  3.569713  6.973285    -0.147828   -0.007215   -0.009420  
     -0.835055 -1.356524  7.852852     0.130354    0.064375   -0.099552  
     -0.610196 -1.070060 11.907301    -0.051655   -0.108842    0.025713  
     -3.580179  1.172877  9.176910     0.083609   -0.090742    0.021044  
      0.696246 -3.474968  7.743046     0.067069    0.012540    0.130431  
      0.750165  5.649720  6.698012    -0.047379   -0.058508    0.118440  
      0.783209  1.234735  3.101821     0.045711    0.154028   -0.031646  
      0.872864 -1.816218  9.847395     0.089956    0.231663   -0.014907  
      0.879211  1.556855  6.755919    -0.126787   -0.052277    0.197592  
      1.468826 -4.918149  9.840393     0.165989   -0.153115   -0.033306  
      1.815777 -1.113274  7.497320     0.151828   -0.036784   -0.067388  
      1.864166 -0.431208  4.903998    -0.084735    0.053348   -0.016945  
      1.884584 -5.806647  7.371634    -0.017559   -0.003722   -0.116615  
      2.018662 -1.262768 12.173895    -0.033431    0.216443    0.066151  
      2.133962 -0.926645  2.363731    -0.059527    0.044600    0.002877  
      3.391901  1.196360  3.442565     0.040959   -0.016656    0.023077  
      3.696679  0.915100  6.665664    -0.104485    0.209738   -0.122747  
      4.523905  3.418492  6.999210     0.270312    0.059270   -0.117003  
     -4.686787 -1.746852  8.198351    -0.079333    0.027914    0.010694  
     -1.931722 -0.218992  8.242230     0.018057   -0.086500   -0.036986  
     -1.924725 -0.274092 11.388279    -0.047549   -0.123361    0.010607  
     -0.744548  5.083034  6.421264    -0.080759    0.008568    0.049514  
     -0.638839  2.012520  6.518935    -0.128842   -0.031614    0.070666  
     -0.599325  2.044698  3.386725    -0.094770   -0.050486    0.002864  
      0.655481 -1.919733  8.242793     0.150203    0.076899   -0.017479  
      0.706618 -1.909577 11.450120     0.092901    0.133539   -0.029963  
      0.885397 -4.968791  8.332744     0.077857   -0.051844   -0.002115  
      2.059819  0.321838  3.370297    -0.022579    0.082345   -0.015797  
      4.926769  1.907993  6.495687     0.095801   -0.005143   -0.075230  
 
 115 f  =    2.549459 THz    16.018723 2PiTHz   85.040796 cm-1    10.543710 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505     0.000079    0.017556    0.058942  
     -3.229173  2.434061  9.317782    -0.085419   -0.003541   -0.106118  
      1.304352 -2.442628  4.678613    -0.025428   -0.002522   -0.021189  
      0.371867 -2.353792  5.205579    -0.014805    0.004293   -0.014716  
      1.298274 -2.431126  3.602304    -0.006501    0.015870   -0.009992  
      2.157684 -2.849093  5.190202    -0.024261   -0.026029   -0.009799  
     -5.129782 -1.653363  9.764177    -0.247197    0.117926   -0.041174  
     -4.283291 -3.291702  7.867314    -0.165100    0.010718    0.072629  
     -3.419987 -0.781169  7.914442     0.053631   -0.086781    0.144122  
     -1.796066  0.154280  9.826000     0.055214    0.223528    0.034468  
     -1.749158  1.385612  2.466776     0.116377   -0.142599   -0.091246  
     -1.709667  1.129522  7.372826    -0.051258    0.021543   -0.003365  
     -1.039995  1.901622  4.936797    -0.077422   -0.154841   -0.026430  
     -0.851118  3.569713  6.973285    -0.003100    0.024691   -0.161397  
     -0.835055 -1.356524  7.852852     0.037137    0.054211    0.126612  
     -0.610196 -1.070060 11.907301    -0.056974   -0.167380   -0.131666  
     -3.580179  1.172877  9.176910    -0.100624   -0.020265   -0.131793  
      0.696246 -3.474968  7.743046     0.000165   -0.047201   -0.121585  
      0.750165  5.649720  6.698012    -0.090424    0.113085   -0.203195  
      0.783209  1.234735  3.101821     0.119700    0.146403    0.081305  
      0.872864 -1.816218  9.847395     0.075232   -0.268730   -0.007967  
      0.879211  1.556855  6.755919    -0.049101   -0.026059   -0.009382  
      1.468826 -4.918149  9.840393    -0.045523    0.133506    0.037412  
      1.815777 -1.113274  7.497320     0.017660   -0.010071    0.023567  
      1.864166 -0.431208  4.903998     0.030409   -0.004216    0.027980  
      1.884584 -5.806647  7.371634     0.143627   -0.087493    0.172389  
      2.018662 -1.262768 12.173895     0.037044    0.138976   -0.109279  
      2.133962 -0.926645  2.363731    -0.058668    0.002089    0.029457  
      3.391901  1.196360  3.442565     0.103260   -0.096729   -0.013476  
      3.696679  0.915100  6.665664    -0.016709    0.084217    0.057253  
      4.523905  3.418492  6.999210     0.229545   -0.008496    0.241953  
     -4.686787 -1.746852  8.198351    -0.098697    0.059967    0.013417  
     -1.931722 -0.218992  8.242230     0.016723    0.075511    0.096584  
     -1.924725 -0.274092 11.388279     0.012592    0.028311   -0.027952  
     -0.744548  5.083034  6.421264    -0.123942    0.080693   -0.112145  
     -0.638839  2.012520  6.518935    -0.058802   -0.024371   -0.055624  
     -0.599325  2.044698  3.386725    -0.009669   -0.044701    0.005291  
      0.655481 -1.919733  8.242793     0.036499   -0.085425   -0.015797  
      0.706618 -1.909577 11.450120     0.078681   -0.073459   -0.001142  
      0.885397 -4.968791  8.332744     0.069264   -0.006849    0.010958  
      2.059819  0.321838  3.370297     0.046623    0.013888    0.044204  
      4.926769  1.907993  6.495687     0.075101    0.002721    0.081103  
 
 116 f  =    1.992791 THz    12.521078 2PiTHz   66.472367 cm-1     8.241519 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505     0.001197   -0.021595   -0.037374  
     -3.229173  2.434061  9.317782    -0.037243   -0.010052   -0.008518  
      1.304352 -2.442628  4.678613     0.050674   -0.053461   -0.009806  
      0.371867 -2.353792  5.205579     0.027110    0.005192   -0.006362  
      1.298274 -2.431126  3.602304     0.026513   -0.019528   -0.004461  
      2.157684 -2.849093  5.190202     0.018105   -0.039904   -0.000627  
     -5.129782 -1.653363  9.764177     0.006566   -0.345314    0.003543  
     -4.283291 -3.291702  7.867314    -0.007488    0.009078   -0.313047  
     -3.419987 -0.781169  7.914442    -0.020924   -0.002622    0.094572  
     -1.796066  0.154280  9.826000     0.032326    0.066889   -0.027337  
     -1.749158  1.385612  2.466776     0.028348   -0.063155    0.028158  
     -1.709667  1.129522  7.372826    -0.030196   -0.048713   -0.094271  
     -1.039995  1.901622  4.936797    -0.142880    0.448899   -0.000158  
     -0.851118  3.569713  6.973285     0.097447    0.028185    0.288095  
     -0.835055 -1.356524  7.852852    -0.002446   -0.036156    0.037717  
     -0.610196 -1.070060 11.907301    -0.078770   -0.094644   -0.046627  
     -3.580179  1.172877  9.176910    -0.042481    0.007439    0.008916  
      0.696246 -3.474968  7.743046     0.029676   -0.008544    0.074628  
      0.750165  5.649720  6.698012    -0.097246    0.159393   -0.040026  
      0.783209  1.234735  3.101821    -0.004440    0.029686    0.270588  
      0.872864 -1.816218  9.847395     0.074278    0.054105    0.022303  
      0.879211  1.556855  6.755919    -0.057001   -0.061155   -0.187950  
      1.468826 -4.918149  9.840393    -0.024934   -0.123644    0.016825  
      1.815777 -1.113274  7.497320    -0.018550   -0.000316   -0.015051  
      1.864166 -0.431208  4.903998     0.165680   -0.068622   -0.020218  
      1.884584 -5.806647  7.371634     0.106930    0.036511   -0.009431  
      2.018662 -1.262768 12.173895    -0.061473    0.083717    0.098309  
      2.133962 -0.926645  2.363731    -0.133196    0.028592   -0.110276  
      3.391901  1.196360  3.442565     0.051931   -0.064860   -0.160823  
      3.696679  0.915100  6.665664    -0.023896    0.039855    0.105117  
      4.523905  3.418492  6.999210     0.104027   -0.001568   -0.011424  
     -4.686787 -1.746852  8.198351    -0.017420   -0.063221   -0.029783  
     -1.931722 -0.218992  8.242230     0.012132   -0.015451   -0.014378  
     -1.924725 -0.274092 11.388279    -0.008087    0.046923   -0.044430  
     -0.744548  5.083034  6.421264    -0.050994   -0.043232    0.056831  
     -0.638839  2.012520  6.518935    -0.054768    0.098085    0.003502  
     -0.599325  2.044698  3.386725    -0.027926    0.115539   -0.004147  
      0.655481 -1.919733  8.242793     0.022312   -0.001257    0.042109  
      0.706618 -1.909577 11.450120     0.015770    0.016982    0.020617  
      0.885397 -4.968791  8.332744     0.052826   -0.049828   -0.012493  
      2.059819  0.321838  3.370297     0.026265   -0.032915   -0.019093  
      4.926769  1.907993  6.495687     0.032825   -0.046203    0.044587  
 
 117 f  =    1.914108 THz    12.026698 2PiTHz   63.847787 cm-1     7.916113 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505    -0.042025    0.102787   -0.045329  
     -3.229173  2.434061  9.317782     0.019817   -0.024718    0.044655  
      1.304352 -2.442628  4.678613     0.075239   -0.042811    0.001834  
      0.371867 -2.353792  5.205579     0.051767   -0.011956    0.022818  
      1.298274 -2.431126  3.602304     0.017756   -0.022628    0.000817  
      2.157684 -2.849093  5.190202     0.045302   -0.028974   -0.017554  
     -5.129782 -1.653363  9.764177    -0.020430   -0.023165   -0.000448  
     -4.283291 -3.291702  7.867314     0.011293   -0.072244    0.049762  
     -3.419987 -0.781169  7.914442     0.070377   -0.083233    0.077288  
     -1.796066  0.154280  9.826000     0.062720   -0.023635    0.018558  
     -1.749158  1.385612  2.466776    -0.029044   -0.028707   -0.097444  
     -1.709667  1.129522  7.372826    -0.011403   -0.046353    0.040491  
     -1.039995  1.901622  4.936797    -0.317168   -0.000835   -0.020786  
     -0.851118  3.569713  6.973285    -0.130364   -0.025454   -0.004498  
     -0.835055 -1.356524  7.852852     0.065239   -0.042345   -0.012752  
     -0.610196 -1.070060 11.907301     0.102078    0.081140    0.042475  
     -3.580179  1.172877  9.176910     0.011451   -0.026133    0.066305  
      0.696246 -3.474968  7.743046     0.209984    0.068379   -0.113715  
      0.750165  5.649720  6.698012     0.116643   -0.218825   -0.081437  
      0.783209  1.234735  3.101821    -0.171775   -0.181961    0.163847  
      0.872864 -1.816218  9.847395     0.011078   -0.036299    0.010128  
      0.879211  1.556855  6.755919    -0.090356    0.037629   -0.259045  
      1.468826 -4.918149  9.840393    -0.072320    0.094394   -0.030322  
      1.815777 -1.113274  7.497320     0.056389    0.146851    0.088527  
      1.864166 -0.431208  4.903998     0.135570   -0.044451    0.017917  
      1.884584 -5.806647  7.371634    -0.153611   -0.118376    0.036193  
      2.018662 -1.262768 12.173895     0.116892    0.015019   -0.045680  
      2.133962 -0.926645  2.363731     0.147049    0.076087    0.005138  
      3.391901  1.196360  3.442565    -0.170450    0.297415   -0.011040  
      3.696679  0.915100  6.665664    -0.069495    0.141451   -0.005853  
      4.523905  3.418492  6.999210     0.062206    0.062463    0.074612  
     -4.686787 -1.746852  8.198351     0.057077   -0.071998    0.027360  
     -1.931722 -0.218992  8.242230     0.085618   -0.084592    0.035533  
     -1.924725 -0.274092 11.388279     0.033424   -0.088707    0.007979  
     -0.744548  5.083034  6.421264     0.040126   -0.049445   -0.017488  
     -0.638839  2.012520  6.518935    -0.178492   -0.014658   -0.085808  
     -0.599325  2.044698  3.386725    -0.153528   -0.082621    0.034136  
      0.655481 -1.919733  8.242793     0.118703    0.041458   -0.000472  
      0.706618 -1.909577 11.450120     0.093220    0.056665    0.025421  
      0.885397 -4.968791  8.332744    -0.070176    0.089393   -0.042975  
      2.059819  0.321838  3.370297    -0.000685    0.034985    0.051314  
      4.926769  1.907993  6.495687    -0.040485    0.097195   -0.029335  
 
 118 f  =    1.717699 THz    10.792619 2PiTHz   57.296262 cm-1     7.103828 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505     0.010326   -0.030464   -0.057748  
     -3.229173  2.434061  9.317782    -0.227859   -0.061635   -0.237864  
      1.304352 -2.442628  4.678613    -0.087081   -0.067460   -0.095895  
      0.371867 -2.353792  5.205579    -0.052159   -0.000337   -0.067411  
      1.298274 -2.431126  3.602304    -0.014469   -0.014737   -0.047416  
      2.157684 -2.849093  5.190202    -0.074379   -0.077994   -0.028165  
     -5.129782 -1.653363  9.764177     0.298679    0.138557    0.030075  
     -4.283291 -3.291702  7.867314    -0.020616   -0.026841    0.044039  
     -3.419987 -0.781169  7.914442     0.081858   -0.062853   -0.241603  
     -1.796066  0.154280  9.826000    -0.311260   -0.014703    0.048468  
     -1.749158  1.385612  2.466776    -0.004977   -0.003438   -0.020219  
     -1.709667  1.129522  7.372826     0.065710    0.036802    0.093960  
     -1.039995  1.901622  4.936797    -0.110509   -0.038779    0.013169  
     -0.851118  3.569713  6.973285    -0.004073   -0.000572   -0.024796  
     -0.835055 -1.356524  7.852852     0.073406    0.055461    0.153014  
     -0.610196 -1.070060 11.907301     0.049382    0.059917   -0.099283  
     -3.580179  1.172877  9.176910    -0.267688   -0.057562   -0.309233  
      0.696246 -3.474968  7.743046    -0.039945    0.014723    0.016437  
      0.750165  5.649720  6.698012     0.023385   -0.001818    0.352333  
      0.783209  1.234735  3.101821    -0.022791   -0.018490    0.086040  
      0.872864 -1.816218  9.847395     0.211614   -0.006821    0.023772  
      0.879211  1.556855  6.755919     0.017296   -0.002525   -0.119255  
      1.468826 -4.918149  9.840393    -0.041985    0.022451    0.005950  
      1.815777 -1.113274  7.497320     0.037900   -0.022076   -0.040847  
      1.864166 -0.431208  4.903998     0.042536   -0.070331   -0.027054  
      1.884584 -5.806647  7.371634     0.059359    0.060639    0.032749  
      2.018662 -1.262768 12.173895    -0.008851    0.007536    0.116097  
      2.133962 -0.926645  2.363731    -0.059161   -0.002686   -0.046857  
      3.391901  1.196360  3.442565     0.002674   -0.030327   -0.060565  
      3.696679  0.915100  6.665664    -0.012454    0.019088    0.009605  
      4.523905  3.418492  6.999210    -0.006889    0.021172    0.016396  
     -4.686787 -1.746852  8.198351     0.106402    0.009060   -0.019220  
     -1.931722 -0.218992  8.242230    -0.011902    0.005206    0.024539  
     -1.924725 -0.274092 11.388279    -0.048298    0.029813    0.097763  
     -0.744548  5.083034  6.421264     0.083415    0.035400    0.095756  
     -0.638839  2.012520  6.518935     0.001775   -0.001130   -0.018784  
     -0.599325  2.044698  3.386725    -0.047866   -0.032085    0.041476  
      0.655481 -1.919733  8.242793     0.098830    0.009734    0.050325  
      0.706618 -1.909577 11.450120     0.067992    0.021824    0.014082  
      0.885397 -4.968791  8.332744    -0.017564    0.017816   -0.004211  
      2.059819  0.321838  3.370297    -0.008641   -0.034274   -0.010822  
      4.926769  1.907993  6.495687    -0.022032    0.025538    0.011042  
 
 119 f  =    1.281511 THz     8.051972 2PiTHz   42.746609 cm-1     5.299902 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505     0.032868    0.049930    0.002965  
     -3.229173  2.434061  9.317782     0.094523   -0.039825    0.151140  
      1.304352 -2.442628  4.678613     0.120792   -0.037120    0.054219  
      0.371867 -2.353792  5.205579     0.070937   -0.025177    0.044679  
      1.298274 -2.431126  3.602304     0.034052   -0.034909    0.026195  
      2.157684 -2.849093  5.190202     0.070856   -0.019925    0.007492  
     -5.129782 -1.653363  9.764177     0.046215    0.249362   -0.019468  
     -4.283291 -3.291702  7.867314    -0.011244    0.057041    0.144431  
     -3.419987 -0.781169  7.914442    -0.053564    0.112255   -0.170635  
     -1.796066  0.154280  9.826000    -0.020978   -0.238798   -0.003196  
     -1.749158  1.385612  2.466776     0.135927    0.003823   -0.106414  
     -1.709667  1.129522  7.372826     0.140823    0.044451    0.140959  
     -1.039995  1.901622  4.936797    -0.211322   -0.069124   -0.001205  
     -0.851118  3.569713  6.973285    -0.045585    0.045308   -0.128304  
     -0.835055 -1.356524  7.852852    -0.080491   -0.095944   -0.113838  
     -0.610196 -1.070060 11.907301    -0.076166   -0.119570    0.088450  
     -3.580179  1.172877  9.176910     0.089787   -0.044087    0.189564  
      0.696246 -3.474968  7.743046     0.045692   -0.004221   -0.022627  
      0.750165  5.649720  6.698012    -0.109270    0.093409    0.181255  
      0.783209  1.234735  3.101821     0.070522    0.112681    0.222496  
      0.872864 -1.816218  9.847395    -0.170460   -0.020205   -0.002543  
      0.879211  1.556855  6.755919     0.058317    0.109757   -0.239588  
      1.468826 -4.918149  9.840393     0.001439   -0.049577   -0.044098  
      1.815777 -1.113274  7.497320    -0.092308    0.099119    0.065600  
      1.864166 -0.431208  4.903998     0.123404   -0.048097    0.021359  
      1.884584 -5.806647  7.371634     0.101800    0.049425   -0.087153  
      2.018662 -1.262768 12.173895    -0.047929   -0.020056   -0.047302  
      2.133962 -0.926645  2.363731    -0.161765    0.007442   -0.016867  
      3.391901  1.196360  3.442565     0.088560   -0.090410   -0.128672  
      3.696679  0.915100  6.665664     0.069606   -0.062116    0.048655  
      4.523905  3.418492  6.999210     0.036270   -0.065374   -0.009479  
     -4.686787 -1.746852  8.198351    -0.026101    0.121290   -0.034979  
     -1.931722 -0.218992  8.242230    -0.014819   -0.065738   -0.056485  
     -1.924725 -0.274092 11.388279    -0.030428   -0.079479    0.054241  
     -0.744548  5.083034  6.421264    -0.099074    0.119643   -0.006080  
     -0.638839  2.012520  6.518935    -0.003291    0.041383   -0.070900  
     -0.599325  2.044698  3.386725    -0.009833    0.041686    0.076093  
      0.655481 -1.919733  8.242793    -0.093920   -0.010452   -0.019836  
      0.706618 -1.909577 11.450120    -0.079868   -0.073357    0.008921  
      0.885397 -4.968791  8.332744     0.071827   -0.030068   -0.080875  
      2.059819  0.321838  3.370297     0.034044   -0.009030    0.032213  
      4.926769  1.907993  6.495687     0.076323   -0.069455   -0.036061  
 
 120 f/i=    0.000765 THz     0.004809 2PiTHz    0.025530 cm-1     0.003165 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505    -0.181541    0.024757    0.038948  
     -3.229173  2.434061  9.317782    -0.121129    0.016532    0.025975  
      1.304352 -2.442628  4.678613    -0.121139    0.016523    0.025996  
      0.371867 -2.353792  5.205579    -0.060555    0.008260    0.012969  
      1.298274 -2.431126  3.602304    -0.060519    0.008255    0.012993  
      2.157684 -2.849093  5.190202    -0.060555    0.008266    0.013021  
     -5.129782 -1.653363  9.764177    -0.139819    0.019062    0.029998  
     -4.283291 -3.291702  7.867314    -0.139823    0.019043    0.030010  
     -3.419987 -0.781169  7.914442    -0.139832    0.019048    0.029984  
     -1.796066  0.154280  9.826000    -0.139847    0.019010    0.029997  
     -1.749158  1.385612  2.466776    -0.139799    0.019033    0.029983  
     -1.709667  1.129522  7.372826    -0.139758    0.018993    0.029981  
     -1.039995  1.901622  4.936797    -0.139791    0.019001    0.029988  
     -0.851118  3.569713  6.973285    -0.139860    0.019028    0.029969  
     -0.835055 -1.356524  7.852852    -0.139841    0.018985    0.030009  
     -0.610196 -1.070060 11.907301    -0.139815    0.019023    0.029986  
     -3.580179  1.172877  9.176910    -0.139781    0.019094    0.029968  
      0.696246 -3.474968  7.743046    -0.139770    0.019035    0.029969  
      0.750165  5.649720  6.698012    -0.139816    0.019000    0.030009  
      0.783209  1.234735  3.101821    -0.139795    0.019063    0.029959  
      0.872864 -1.816218  9.847395    -0.139812    0.019014    0.029991  
      0.879211  1.556855  6.755919    -0.139775    0.019100    0.029986  
      1.468826 -4.918149  9.840393    -0.139797    0.019045    0.029992  
      1.815777 -1.113274  7.497320    -0.139844    0.019072    0.029993  
      1.864166 -0.431208  4.903998    -0.139831    0.019077    0.029999  
      1.884584 -5.806647  7.371634    -0.139810    0.019009    0.030001  
      2.018662 -1.262768 12.173895    -0.139823    0.019027    0.029987  
      2.133962 -0.926645  2.363731    -0.139799    0.019048    0.030007  
      3.391901  1.196360  3.442565    -0.139807    0.019054    0.030007  
      3.696679  0.915100  6.665664    -0.139788    0.019007    0.029988  
      4.523905  3.418492  6.999210    -0.139822    0.019021    0.029994  
     -4.686787 -1.746852  8.198351    -0.185240    0.025229    0.039740  
     -1.931722 -0.218992  8.242230    -0.185239    0.025189    0.039734  
     -1.924725 -0.274092 11.388279    -0.185238    0.025184    0.039740  
     -0.744548  5.083034  6.421264    -0.185240    0.025214    0.039738  
     -0.638839  2.012520  6.518935    -0.185200    0.025216    0.039723  
     -0.599325  2.044698  3.386725    -0.185212    0.025217    0.039728  
      0.655481 -1.919733  8.242793    -0.185232    0.025211    0.039730  
      0.706618 -1.909577 11.450120    -0.185231    0.025197    0.039730  
      0.885397 -4.968791  8.332744    -0.185203    0.025219    0.039731  
      2.059819  0.321838  3.370297    -0.185216    0.025246    0.039738  
      4.926769  1.907993  6.495687    -0.185211    0.025208    0.039729  
 
 121 f/i=    0.000818 THz     0.005141 2PiTHz    0.027293 cm-1     0.003384 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505     0.039149   -0.000981    0.183177  
     -3.229173  2.434061  9.317782     0.026133   -0.000664    0.122199  
      1.304352 -2.442628  4.678613     0.026122   -0.000661    0.122207  
      0.371867 -2.353792  5.205579     0.013053   -0.000329    0.061072  
      1.298274 -2.431126  3.602304     0.013062   -0.000335    0.061078  
      2.157684 -2.849093  5.190202     0.013052   -0.000327    0.061084  
     -5.129782 -1.653363  9.764177     0.030164   -0.000785    0.141069  
     -4.283291 -3.291702  7.867314     0.030152   -0.000778    0.141054  
     -3.419987 -0.781169  7.914442     0.030148   -0.000778    0.141048  
     -1.796066  0.154280  9.826000     0.030128   -0.000792    0.141075  
     -1.749158  1.385612  2.466776     0.030152   -0.000788    0.141067  
     -1.709667  1.129522  7.372826     0.030183   -0.000810    0.141054  
     -1.039995  1.901622  4.936797     0.030155   -0.000773    0.141068  
     -0.851118  3.569713  6.973285     0.030114   -0.000781    0.141070  
     -0.835055 -1.356524  7.852852     0.030134   -0.000815    0.141090  
     -0.610196 -1.070060 11.907301     0.030155   -0.000790    0.141051  
     -3.580179  1.172877  9.176910     0.030169   -0.000759    0.141025  
      0.696246 -3.474968  7.743046     0.030189   -0.000779    0.141054  
      0.750165  5.649720  6.698012     0.030158   -0.000808    0.141078  
      0.783209  1.234735  3.101821     0.030152   -0.000773    0.141055  
      0.872864 -1.816218  9.847395     0.030174   -0.000790    0.141069  
      0.879211  1.556855  6.755919     0.030166   -0.000739    0.141055  
      1.468826 -4.918149  9.840393     0.030160   -0.000780    0.141073  
      1.815777 -1.113274  7.497320     0.030127   -0.000755    0.141053  
      1.864166 -0.431208  4.903998     0.030151   -0.000765    0.141061  
      1.884584 -5.806647  7.371634     0.030147   -0.000803    0.141077  
      2.018662 -1.262768 12.173895     0.030146   -0.000775    0.141071  
      2.133962 -0.926645  2.363731     0.030166   -0.000752    0.141050  
      3.391901  1.196360  3.442565     0.030145   -0.000748    0.141079  
      3.696679  0.915100  6.665664     0.030157   -0.000779    0.141071  
      4.523905  3.418492  6.999210     0.030167   -0.000782    0.141069  
     -4.686787 -1.746852  8.198351     0.039943   -0.001032    0.186881  
     -1.931722 -0.218992  8.242230     0.039943   -0.001048    0.186898  
     -1.924725 -0.274092 11.388279     0.039939   -0.001057    0.186893  
     -0.744548  5.083034  6.421264     0.039946   -0.001039    0.186888  
     -0.638839  2.012520  6.518935     0.039950   -0.001025    0.186880  
     -0.599325  2.044698  3.386725     0.039943   -0.001030    0.186879  
      0.655481 -1.919733  8.242793     0.039949   -0.001036    0.186885  
      0.706618 -1.909577 11.450120     0.039953   -0.001040    0.186881  
      0.885397 -4.968791  8.332744     0.039957   -0.001031    0.186889  
      2.059819  0.321838  3.370297     0.039950   -0.001013    0.186885  
      4.926769  1.907993  6.495687     0.039950   -0.001036    0.186887  
 
 122 f/i=    0.001051 THz     0.006603 2PiTHz    0.035052 cm-1     0.004346 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505     0.024377    0.185646   -0.004185  
     -3.229173  2.434061  9.317782     0.016200    0.123921   -0.002832  
      1.304352 -2.442628  4.678613     0.016211    0.123907   -0.002806  
      0.371867 -2.353792  5.205579     0.008104    0.061934   -0.001402  
      1.298274 -2.431126  3.602304     0.008104    0.061933   -0.001401  
      2.157684 -2.849093  5.190202     0.008101    0.061926   -0.001402  
     -5.129782 -1.653363  9.764177     0.018761    0.142933   -0.003217  
     -4.283291 -3.291702  7.867314     0.018775    0.142980   -0.003257  
     -3.419987 -0.781169  7.914442     0.018795    0.142956   -0.003168  
     -1.796066  0.154280  9.826000     0.018787    0.143061   -0.003234  
     -1.749158  1.385612  2.466776     0.018740    0.142983   -0.003187  
     -1.709667  1.129522  7.372826     0.018724    0.142984   -0.003263  
     -1.039995  1.901622  4.936797     0.018848    0.142998   -0.003220  
     -0.851118  3.569713  6.973285     0.018806    0.142982   -0.003198  
     -0.835055 -1.356524  7.852852     0.018811    0.143018   -0.003207  
     -0.610196 -1.070060 11.907301     0.018794    0.143014   -0.003258  
     -3.580179  1.172877  9.176910     0.018693    0.143011   -0.003268  
      0.696246 -3.474968  7.743046     0.018754    0.142987   -0.003202  
      0.750165  5.649720  6.698012     0.018802    0.142980   -0.003279  
      0.783209  1.234735  3.101821     0.018771    0.142969   -0.003295  
      0.872864 -1.816218  9.847395     0.018831    0.143011   -0.003228  
      0.879211  1.556855  6.755919     0.018760    0.142942   -0.003134  
      1.468826 -4.918149  9.840393     0.018797    0.142998   -0.003211  
      1.815777 -1.113274  7.497320     0.018811    0.142938   -0.003261  
      1.864166 -0.431208  4.903998     0.018731    0.143003   -0.003232  
      1.884584 -5.806647  7.371634     0.018760    0.142983   -0.003208  
      2.018662 -1.262768 12.173895     0.018789    0.142991   -0.003210  
      2.133962 -0.926645  2.363731     0.018822    0.142980   -0.003210  
      3.391901  1.196360  3.442565     0.018765    0.142997   -0.003174  
      3.696679  0.915100  6.665664     0.018761    0.143002   -0.003245  
      4.523905  3.418492  6.999210     0.018771    0.143010   -0.003235  
     -4.686787 -1.746852  8.198351     0.024879    0.189406   -0.004257  
     -1.931722 -0.218992  8.242230     0.024891    0.189450   -0.004269  
     -1.924725 -0.274092 11.388279     0.024887    0.189461   -0.004300  
     -0.744548  5.083034  6.421264     0.024903    0.189407   -0.004272  
     -0.638839  2.012520  6.518935     0.024882    0.189415   -0.004242  
     -0.599325  2.044698  3.386725     0.024887    0.189422   -0.004290  
      0.655481 -1.919733  8.242793     0.024911    0.189432   -0.004269  
      0.706618 -1.909577 11.450120     0.024900    0.189455   -0.004283  
      0.885397 -4.968791  8.332744     0.024868    0.189430   -0.004244  
      2.059819  0.321838  3.370297     0.024870    0.189436   -0.004277  
      4.926769  1.907993  6.495687     0.024863    0.189448   -0.004264  
 
 123 f/i=    1.008676 THz     6.337700 2PiTHz   33.645820 cm-1     4.171548 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505    -0.018120    0.141602    0.006560  
     -3.229173  2.434061  9.317782     0.116678    0.183646   -0.183365  
      1.304352 -2.442628  4.678613     0.009613    0.146332   -0.013173  
      0.371867 -2.353792  5.205579    -0.011782    0.060661   -0.030386  
      1.298274 -2.431126  3.602304     0.040583    0.098901   -0.004423  
      2.157684 -2.849093  5.190202    -0.002053    0.090865    0.020205  
     -5.129782 -1.653363  9.764177    -0.024871   -0.065918    0.038177  
     -4.283291 -3.291702  7.867314    -0.053936    0.011680   -0.050563  
     -3.419987 -0.781169  7.914442    -0.076489    0.005349    0.014099  
     -1.796066  0.154280  9.826000    -0.153117   -0.064762    0.033590  
     -1.749158  1.385612  2.466776     0.016004   -0.045212    0.012246  
     -1.709667  1.129522  7.372826     0.176959   -0.222126   -0.094836  
     -1.039995  1.901622  4.936797     0.061676    0.022249   -0.013559  
     -0.851118  3.569713  6.973285    -0.203117   -0.043027    0.068453  
     -0.835055 -1.356524  7.852852    -0.118060   -0.217685    0.160891  
     -0.610196 -1.070060 11.907301    -0.036188   -0.092250   -0.043190  
     -3.580179  1.172877  9.176910     0.208816    0.273894   -0.274778  
      0.696246 -3.474968  7.743046     0.182837   -0.004889   -0.033553  
      0.750165  5.649720  6.698012    -0.021858   -0.135868    0.074955  
      0.783209  1.234735  3.101821     0.023304    0.067077   -0.085547  
      0.872864 -1.816218  9.847395     0.089359   -0.059100    0.013272  
      0.879211  1.556855  6.755919     0.114100    0.239699   -0.026340  
      1.468826 -4.918149  9.840393     0.018593   -0.018862    0.014329  
      1.815777 -1.113274  7.497320    -0.162423    0.131340   -0.024090  
      1.864166 -0.431208  4.903998    -0.023635    0.157107    0.003931  
      1.884584 -5.806647  7.371634     0.009870   -0.115184    0.062942  
      2.018662 -1.262768 12.173895    -0.070401    0.016841    0.063251  
      2.133962 -0.926645  2.363731     0.014316    0.054135    0.022114  
      3.391901  1.196360  3.442565     0.006280    0.094353   -0.024138  
      3.696679  0.915100  6.665664     0.043599   -0.058366    0.025845  
      4.523905  3.418492  6.999210     0.020094   -0.044260    0.021538  
     -4.686787 -1.746852  8.198351    -0.074354   -0.012906    0.027779  
     -1.931722 -0.218992  8.242230    -0.053635   -0.123478    0.039874  
     -1.924725 -0.274092 11.388279    -0.070121   -0.122845    0.035300  
     -0.744548  5.083034  6.421264    -0.064400   -0.071063    0.063397  
     -0.638839  2.012520  6.518935     0.049282    0.001123   -0.012218  
     -0.599325  2.044698  3.386725     0.011859    0.015412   -0.032944  
      0.655481 -1.919733  8.242793    -0.020379   -0.035960    0.030339  
      0.706618 -1.909577 11.450120    -0.005648   -0.061892    0.006268  
      0.885397 -4.968791  8.332744     0.072465   -0.005315    0.001308  
      2.059819  0.321838  3.370297     0.020249    0.116991   -0.017124  
      4.926769  1.907993  6.495687     0.030513   -0.050540    0.014889  
 
 124 f/i=    4.763016 THz    29.926914 2PiTHz  158.877124 cm-1    19.698244 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505     0.017713    0.036879   -0.008758  
     -3.229173  2.434061  9.317782    -0.423858    0.035744    0.175931  
      1.304352 -2.442628  4.678613    -0.173411   -0.037370    0.019544  
      0.371867 -2.353792  5.205579    -0.046252    0.065341    0.065167  
      1.298274 -2.431126  3.602304    -0.119874    0.049205    0.007373  
      2.157684 -2.849093  5.190202    -0.050772    0.013977   -0.016984  
     -5.129782 -1.653363  9.764177    -0.015378    0.030066    0.011430  
     -4.283291 -3.291702  7.867314     0.011409    0.027788    0.019134  
     -3.419987 -0.781169  7.914442    -0.012231    0.090941    0.065245  
     -1.796066  0.154280  9.826000    -0.093132   -0.045402   -0.093846  
     -1.749158  1.385612  2.466776     0.017583    0.015270    0.005119  
     -1.709667  1.129522  7.372826     0.027731   -0.109300   -0.059005  
     -1.039995  1.901622  4.936797     0.038161   -0.017920   -0.002846  
     -0.851118  3.569713  6.973285    -0.009823   -0.012952   -0.023560  
     -0.835055 -1.356524  7.852852     0.068259   -0.182278   -0.096594  
     -0.610196 -1.070060 11.907301     0.004955   -0.005259   -0.046445  
     -3.580179  1.172877  9.176910    -0.419969    0.362738    0.328950  
      0.696246 -3.474968  7.743046     0.112737   -0.030421   -0.008449  
      0.750165  5.649720  6.698012    -0.006825   -0.004818   -0.016389  
      0.783209  1.234735  3.101821     0.023067    0.032972   -0.057306  
      0.872864 -1.816218  9.847395     0.026787    0.004920   -0.008952  
      0.879211  1.556855  6.755919     0.009320    0.020722    0.053892  
      1.468826 -4.918149  9.840393     0.018222   -0.028947   -0.001281  
      1.815777 -1.113274  7.497320     0.046530    0.014835   -0.001335  
      1.864166 -0.431208  4.903998     0.003526    0.128498    0.019905  
      1.884584 -5.806647  7.371634     0.029257   -0.040591   -0.021395  
      2.018662 -1.262768 12.173895     0.013189    0.013543   -0.000303  
      2.133962 -0.926645  2.363731     0.002955   -0.013537    0.046392  
      3.391901  1.196360  3.442565     0.024558    0.017208   -0.051745  
      3.696679  0.915100  6.665664     0.019717    0.008438    0.023989  
      4.523905  3.418492  6.999210     0.019752    0.004753   -0.015036  
     -4.686787 -1.746852  8.198351     0.008279    0.034937    0.025662  
     -1.931722 -0.218992  8.242230     0.189466   -0.232444   -0.140747  
     -1.924725 -0.274092 11.388279    -0.002693   -0.029211   -0.074786  
     -0.744548  5.083034  6.421264    -0.017277    0.002870    0.015489  
     -0.638839  2.012520  6.518935     0.014960   -0.015878    0.005712  
     -0.599325  2.044698  3.386725     0.031949    0.017242   -0.005877  
      0.655481 -1.919733  8.242793     0.128169   -0.059654   -0.007998  
      0.706618 -1.909577 11.450120     0.025952    0.003824   -0.007886  
      0.885397 -4.968791  8.332744     0.058322   -0.048421   -0.013191  
      2.059819  0.321838  3.370297     0.014187    0.038370    0.013744  
      4.926769  1.907993  6.495687     0.022914   -0.001439   -0.000078  
 
 125 f/i=    5.524213 THz    34.709655 2PiTHz  184.267914 cm-1    22.846299 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505     0.001540    0.012287    0.002752  
     -3.229173  2.434061  9.317782    -0.027544   -0.001176    0.059168  
      1.304352 -2.442628  4.678613     0.000400    0.000215    0.091563  
      0.371867 -2.353792  5.205579    -0.262058    0.141778   -0.435888  
      1.298274 -2.431126  3.602304     0.510381   -0.173126    0.045838  
      2.157684 -2.849093  5.190202    -0.299341    0.020028    0.559770  
     -5.129782 -1.653363  9.764177    -0.001462    0.007268   -0.011146  
     -4.283291 -3.291702  7.867314     0.005591   -0.001572   -0.000036  
     -3.419987 -0.781169  7.914442    -0.002431    0.011187    0.001364  
     -1.796066  0.154280  9.826000     0.003113   -0.005367   -0.008118  
     -1.749158  1.385612  2.466776     0.002848    0.003743   -0.006631  
     -1.709667  1.129522  7.372826    -0.004623    0.005616    0.002239  
     -1.039995  1.901622  4.936797    -0.000321   -0.002960   -0.001030  
     -0.851118  3.569713  6.973285    -0.016966    0.008582   -0.002059  
     -0.835055 -1.356524  7.852852    -0.004675   -0.006952   -0.017113  
     -0.610196 -1.070060 11.907301     0.005159    0.000984   -0.002605  
     -3.580179  1.172877  9.176910    -0.027061    0.013066    0.059478  
      0.696246 -3.474968  7.743046     0.021260   -0.002183   -0.029387  
      0.750165  5.649720  6.698012     0.007865   -0.002735   -0.009604  
      0.783209  1.234735  3.101821    -0.002882   -0.014527    0.007470  
      0.872864 -1.816218  9.847395    -0.011192   -0.007522   -0.013574  
      0.879211  1.556855  6.755919    -0.005155    0.000105   -0.002909  
      1.468826 -4.918149  9.840393    -0.009622    0.008516   -0.006906  
      1.815777 -1.113274  7.497320    -0.001057   -0.002483   -0.016886  
      1.864166 -0.431208  4.903998     0.024418   -0.007296    0.009591  
      1.884584 -5.806647  7.371634     0.002943   -0.005088   -0.000552  
      2.018662 -1.262768 12.173895     0.003789   -0.002179   -0.009953  
      2.133962 -0.926645  2.363731     0.010457   -0.003215   -0.003666  
      3.391901  1.196360  3.442565    -0.004010    0.004506   -0.011892  
      3.696679  0.915100  6.665664     0.002906    0.003369    0.003229  
      4.523905  3.418492  6.999210     0.001006    0.002581   -0.000625  
     -4.686787 -1.746852  8.198351     0.004306    0.000305   -0.011414  
     -1.931722 -0.218992  8.242230     0.011193   -0.007064   -0.013229  
     -1.924725 -0.274092 11.388279     0.009133   -0.000897   -0.007426  
     -0.744548  5.083034  6.421264     0.011598    0.008702   -0.021289  
     -0.638839  2.012520  6.518935    -0.007314    0.006540    0.001917  
     -0.599325  2.044698  3.386725     0.003374   -0.004418    0.000522  
      0.655481 -1.919733  8.242793    -0.002207   -0.004773   -0.026487  
      0.706618 -1.909577 11.450120     0.003254   -0.000633   -0.014129  
      0.885397 -4.968791  8.332744    -0.003201    0.000170   -0.011355  
      2.059819  0.321838  3.370297     0.001668   -0.015401    0.003739  
      4.926769  1.907993  6.495687     0.001421    0.005642   -0.003841  
 
 126 f/i=   15.116374 THz    94.978977 2PiTHz  504.227953 cm-1    62.516270 meV
             X         Y         Z           dx          dy          dz
      2.095826  0.349639  6.656505    -0.002984   -0.002929   -0.069059  
     -3.229173  2.434061  9.317782     0.193157    0.172967    0.020670  
      1.304352 -2.442628  4.678613    -0.234298   -0.836125   -0.132165  
      0.371867 -2.353792  5.205579    -0.043643   -0.034119   -0.006750  
      1.298274 -2.431126  3.602304     0.012395   -0.011089   -0.061005  
      2.157684 -2.849093  5.190202     0.009563   -0.042265    0.014218  
     -5.129782 -1.653363  9.764177     0.000583    0.003530    0.001604  
     -4.283291 -3.291702  7.867314    -0.002914    0.004210    0.000260  
     -3.419987 -0.781169  7.914442    -0.011870    0.025410    0.013705  
     -1.796066  0.154280  9.826000    -0.037286    0.041451    0.001914  
     -1.749158  1.385612  2.466776     0.001242    0.004303    0.001042  
     -1.709667  1.129522  7.372826    -0.032029    0.038508    0.032494  
     -1.039995  1.901622  4.936797    -0.002713    0.000203    0.000594  
     -0.851118  3.569713  6.973285    -0.013867    0.000572    0.007434  
     -0.835055 -1.356524  7.852852    -0.008113    0.011792    0.006401  
     -0.610196 -1.070060 11.907301    -0.001924    0.003136   -0.005719  
     -3.580179  1.172877  9.176910     0.099376    0.038802   -0.009350  
      0.696246 -3.474968  7.743046     0.008631    0.005414   -0.023041  
      0.750165  5.649720  6.698012     0.001119   -0.002130    0.001027  
      0.783209  1.234735  3.101821    -0.003210    0.013410   -0.039791  
      0.872864 -1.816218  9.847395    -0.001738   -0.001615    0.001393  
      0.879211  1.556855  6.755919    -0.008387    0.014133    0.035000  
      1.468826 -4.918149  9.840393     0.003458    0.003618   -0.001252  
      1.815777 -1.113274  7.497320    -0.000136    0.003848    0.009369  
      1.864166 -0.431208  4.903998     0.071436    0.316171    0.039481  
      1.884584 -5.806647  7.371634     0.001615    0.011894   -0.015082  
      2.018662 -1.262768 12.173895    -0.000327    0.001440    0.000777  
      2.133962 -0.926645  2.363731    -0.012228   -0.014904    0.026001  
      3.391901  1.196360  3.442565     0.016991    0.020676   -0.056787  
      3.696679  0.915100  6.665664     0.011090    0.006250    0.031417  
      4.523905  3.418492  6.999210     0.002531    0.003428    0.001296  
     -4.686787 -1.746852  8.198351     0.001327    0.002615    0.001971  
     -1.931722 -0.218992  8.242230    -0.017745    0.030363    0.013272  
     -1.924725 -0.274092 11.388279    -0.007056    0.005095   -0.003567  
     -0.744548  5.083034  6.421264    -0.006444    0.009499    0.008552  
     -0.638839  2.012520  6.518935     0.004286   -0.004504    0.002096  
     -0.599325  2.044698  3.386725     0.015259   -0.007574   -0.002680  
      0.655481 -1.919733  8.242793     0.001412    0.008660    0.001473  
      0.706618 -1.909577 11.450120     0.000621   -0.000892    0.000610  
      0.885397 -4.968791  8.332744    -0.009743   -0.000700    0.000644  
      2.059819  0.321838  3.370297    -0.002598    0.008093    0.087297  
      4.926769  1.907993  6.495687    -0.003790   -0.003254    0.003016  
 
 Finite differences POTIM=  1.000000000000000E-002
  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

 
 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
 
      MLFF:  cpu time      0.0682: real time      0.0857
     LOOP+:  cpu time      0.0683: real time      0.0857

 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):       11.301
                            User time (sec):       10.398
                          System time (sec):        0.903
                         Elapsed time (sec):       12.504
  
                   Maximum memory used (kb):     1562600.
                   Average memory used (kb):          N/A
  
                          Minor page faults:        23537
                          Major page faults:       132505
                 Voluntary context switches:          681
 
 PROFILE, used timers:      49
 =============================
 
 index                 routine                    time                            calls level
----------------------------------------------------------------------------------------------
    1    total_time                           12.566642                                1   1
    2      splcof                                0.000304                             74   2
    3      splval                                0.000000                              5   2
    4      crpa_reader                           0.000021                              1   2
    5      m_bcast_d                             0.000007                              1   2
    6      inisym                                0.908634                            254   2
    7        posmap                                0.000958                          508   3
    8      def_element_order                     0.000882                              1   2
    9      def_system_order                      0.000001                              1   2
   10      estimate_memory                       0.000069                              1   2
   11      set_ff_par                            5.449421                              1   2
   12        set_size_design_matrix_istart1        0.000000                            1   3
   13        read_ffcar                            2.954087                            1   3
   14      set_ab_par                            0.000004                              1   2
   15      UPDATE_BOX_LIST_INIT                  0.000001                              2   2
   16      UPDATE_BOX_LIST                       0.000001                              1   2
   17        MAKE_BOX_PARAMS                       0.000001                            1   3
   18      store_ps_in_all_processes             0.030631                              2   2
   19      init_list_new                         0.000008                              1   2
   20      store_wmat_in_all_processes           0.000543                              1   2
   21      store_cmat_in_all_processes           0.194992                              1   2
   22      ml_fast_pslocconf_tims_weights        0.003935                              1   2
   23      ml_fast_calculate_helping_maps        0.019111                              1   2
   24      m_max_i                               0.000007                              1   2
   25      set_abn_st                            0.001926                            253   2
   26      pes_ff                                1.845246                            253   2
   27        manybody                              1.840107                          253   3
   28          st_manybody                           0.028461                        253   4
   29          fmat_new_mb                           1.808169                        253   4
   30            inside1                               0.101986                      253   5
   31            inside2                               0.254298                      253   5
   32              ml_fast_d0_d1_clm_fmat_new_mb         0.203924                   2783   6
   33              ml_fast_d0c00_soap_fmat_new_mb        0.000855                   2783   6
   34              ml_fast_d0ps_soap_fmat_new_mb         0.044721                   2783   6
   35              ml_fast_normalization_d0_fmat_        0.002389                   2783   6
   36            inside3                               1.431003                      253   5
   37              ml_fast_dgemm_soap1                   0.059311                   1012   6
   38              ml_fast_gather_soap_c00               0.002350                   1012   6
   39              ml_fast_dgemm_soap2                   0.433396                   1012   6
   40              ml_fast_gather_soap_ps                0.002156                   1012   6
   41              ml_fast_gather_soap_all               0.024580                   1012   6
   42              ml_fast_energy                        0.001765                   1012   6
   43              ml_fast_calculate_l_i                 0.585690                   1012   6
   44              ml_fast_fmat_l_times_der_p            0.246881                   1012   6
   45              ml_fast_fmat_calculate_force_s        0.068989                   1012   6
   46            ml_fast_allred_en_fo_str              0.018431                      253   5
   47          zmat_new_mb                           0.001853                        253   4
   48      change_criteria                       0.000026                            253   2
   49      give_from_ff_to_vasp                  0.000121                            253   2
 
 Flat profile
 ============
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 total_time                              4.110751           1
 read_ffcar                              2.954087           1
 set_ff_par                              2.495334           1
 inisym                                  0.907676         254
 ml_fast_calculate_l_i                   0.585690        1012
 ml_fast_dgemm_soap2                     0.433396        1012
 ml_fast_fmat_l_times_der_p              0.246881        1012
 ml_fast_d0_d1_clm_fmat_new_mb           0.203924        2783
 store_cmat_in_all_processes             0.194992           1
 inside1                                 0.101986         253
 ml_fast_fmat_calculate_force_s          0.068989        1012
 ml_fast_dgemm_soap1                     0.059311        1012
 ml_fast_d0ps_soap_fmat_new_mb           0.044721        2783
 store_ps_in_all_processes               0.030631           2
 st_manybody                             0.028461         253
 ml_fast_gather_soap_all                 0.024580        1012
 ml_fast_calculate_helping_maps          0.019111           1
 ml_fast_allred_en_fo_str                0.018431         253
 inside3                                 0.005885         253
 pes_ff                                  0.005139         253
 ml_fast_pslocconf_tims_weights          0.003935           1
 fmat_new_mb                             0.002450         253
 inside2                                 0.002409         253
 ml_fast_normalization_d0_fmat_          0.002389        2783
 ml_fast_gather_soap_c00                 0.002350        1012
 ml_fast_gather_soap_ps                  0.002156        1012
 set_abn_st                              0.001926         253
 zmat_new_mb                             0.001853         253
 ml_fast_energy                          0.001765        1012
 manybody                                0.001626         253
 posmap                                  0.000958         508
 def_element_order                       0.000882           1
 ml_fast_d0c00_soap_fmat_new_mb          0.000855        2783
 store_wmat_in_all_processes             0.000543           1
 splcof                                  0.000304          74
 give_from_ff_to_vasp                    0.000121         253
 estimate_memory                         0.000069           1
 change_criteria                         0.000026         253
 crpa_reader                             0.000021           1
 init_list_new                           0.000008           1
 m_max_i                                 0.000007           1
 m_bcast_d                               0.000007           1
 set_ab_par                              0.000004           1
 MAKE_BOX_PARAMS                         0.000001           1
 def_system_order                        0.000001           1
 UPDATE_BOX_LIST_INIT                    0.000001           2
 set_size_design_matrix_istart1          0.000000           1
 splval                                  0.000000           5
 UPDATE_BOX_LIST                         0.000000           1
 ---------------------------------------------------------------
  summed up times    12.5666420459747     
 
 Accumulative profile
 ====================
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 total_time                             12.566642           1
 set_ff_par                              5.449421           1
 read_ffcar                              2.954087           1
 pes_ff                                  1.845246         253
 manybody                                1.840107         253
 fmat_new_mb                             1.808169         253
 inside3                                 1.431003         253
 inisym                                  0.908634         254
 ml_fast_calculate_l_i                   0.585690        1012
 ml_fast_dgemm_soap2                     0.433396        1012
 inside2                                 0.254298         253
 ml_fast_fmat_l_times_der_p              0.246881        1012
 ml_fast_d0_d1_clm_fmat_new_mb           0.203924        2783
 store_cmat_in_all_processes             0.194992           1
 inside1                                 0.101986         253
 ml_fast_fmat_calculate_force_s          0.068989        1012
 ml_fast_dgemm_soap1                     0.059311        1012
 ml_fast_d0ps_soap_fmat_new_mb           0.044721        2783
 store_ps_in_all_processes               0.030631           2
 st_manybody                             0.028461         253
 ml_fast_gather_soap_all                 0.024580        1012
 ml_fast_calculate_helping_maps          0.019111           1
 ml_fast_allred_en_fo_str                0.018431         253
 ml_fast_pslocconf_tims_weights          0.003935           1
 ml_fast_normalization_d0_fmat_          0.002389        2783
 ml_fast_gather_soap_c00                 0.002350        1012
 ml_fast_gather_soap_ps                  0.002156        1012
 set_abn_st                              0.001926         253
 zmat_new_mb                             0.001853         253
 ml_fast_energy                          0.001765        1012
 posmap                                  0.000958         508
 def_element_order                       0.000882           1
 ml_fast_d0c00_soap_fmat_new_mb          0.000855        2783
 store_wmat_in_all_processes             0.000543           1
 splcof                                  0.000304          74
 give_from_ff_to_vasp                    0.000121         253
 estimate_memory                         0.000069           1
 change_criteria                         0.000026         253
 crpa_reader                             0.000021           1
 init_list_new                           0.000008           1
 m_max_i                                 0.000007           1
 m_bcast_d                               0.000007           1
 set_ab_par                              0.000004           1
 def_system_order                        0.000001           1
 UPDATE_BOX_LIST_INIT                    0.000001           2
 UPDATE_BOX_LIST                         0.000001           1
 MAKE_BOX_PARAMS                         0.000001           1
 set_size_design_matrix_istart1          0.000000           1
 splval                                  0.000000           5
 ---------------------------------------------------------------
 
Profiling took   0.006416  0.003327  0.002324  0.002321 seconds
Profiling took   0.002952 seconds
